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 - 7.1-9.7 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 5 assignments used, quality = 1.00: * HB THR 5 + H VAL 6 OK 100 100 100 100 2.2-2.6 40=100, 33/6027=93...(5) HA ALA 62 - H VAL 6 far 0 100 0 - 6.9-14.6 HB THR 74 - H PHE 79 far 0 31 0 - 7.3-8.0 HA GLN 72 - H PHE 79 far 0 59 0 - 8.3-9.1 HA HIS 59 - H VAL 6 far 0 92 0 - 8.8-17.3 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 4 assignments used, quality = 1.00: * QG2 THR 5 + H VAL 6 OK 100 100 100 100 2.3-3.0 4.1=100 HD3 LYS 98 - H PHE 79 far 0 52 0 - 7.0-10.1 HB2 LYS 98 - H PHE 79 far 0 58 0 - 7.9-10.6 HB VAL 14 - H PHE 79 far 0 59 0 - 9.1-10.4 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 0 95 0 - 6.3-8.1 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 3 assignments used, quality = 0.98: * HB VAL 6 + H VAL 6 OK 98 100 100 98 2.8-3.4 52=75, 48/3.0=56...(10) HB2 GLN 72 - H PHE 79 far 0 62 0 - 9.1-10.5 HB ILE 90 - H PHE 79 far 0 61 0 - 9.3-14.5 Violated in 10 structures by 0.07 A. Peak 6032 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 2 out of 7 assignments used, quality = 0.99: * QG1 VAL 6 + H VAL 6 OK 98 100 100 98 1.9-3.1 2.1/6031=56...(14) QG2 VAL 6 + H VAL 6 OK 57 100 60 95 3.8-4.0 2.1/6031=56, 4.0=42...(11) HD2 LYS 98 - H PHE 79 far 0 48 0 - 6.5-9.5 QG2 ILE 23 - H PHE 79 far 0 29 0 - 6.6-7.3 QG2 VAL 102 - H PHE 79 far 0 62 0 - 6.8-7.7 QD1 LEU 12 - H PHE 79 far 0 62 0 - 8.5-9.7 HB2 LYS 84 - H PHE 79 far 0 62 0 - 9.3-11.8 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 = 0.99: QG1 VAL 6 + H VAL 6 OK 98 100 100 98 1.9-3.1 2.1/6031=56...(14) * QG2 VAL 6 + H VAL 6 OK 57 100 60 95 3.8-4.0 2.1/6031=56, 4.0=42...(11) HD2 LYS 98 - H PHE 79 far 0 42 0 - 6.5-9.5 QG2 ILE 23 - H PHE 79 far 0 35 0 - 6.6-7.3 QG2 VAL 102 - H PHE 79 far 0 62 0 - 6.8-7.7 QD1 LEU 12 - H PHE 79 far 0 61 0 - 8.5-9.7 HB2 LYS 84 - H PHE 79 far 0 62 0 - 9.3-11.8 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 2.1-3.6 3.6=100 HB THR 8 + H HIS 7 OK 29 95 50 60 3.9-6.7 96/4.7=34, 8688/4.3=20...(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 2.6-3.9 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 2.3-3.2 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 2.3-3.1 8675=100, 3.0/6050=28...(6) Violated in 1 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...(5) 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 4.3-4.7 4.6=100 Violated in 11 structures by 0.01 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 2.7-2.9 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 2.1-3.0 96=100, 97/3.0=75...(9) HA VAL 6 + H THR 8 OK 57 95 80 76 3.5-5.2 8670/8675=38...(5) 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 3.2-3.8 101=87, 94/3.0=72...(7) Violated in 12 structures by 0.04 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 2.4-3.9 4.7=100 H ILE 28 - H THR 8 far 0 98 0 - 7.2-8.0 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): 1 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 far 5 46 10 - 5.7-6.2 H GLN 50 - H GLU 56 far 0 46 0 - 9.3-9.6 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 2.2-2.3 95=94, 94/6062=39...(7) HB THR 37 - H GLU 56 far 0 56 0 - 8.2-8.7 HA ILE 11 - H SER 9 far 0 87 0 - 8.3-8.6 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 100 100 100 100 3.8-4.3 100=81, 2.1/6062=77...(7) HA ASP 53 + H GLU 56 OK 45 47 100 96 3.3-3.8 1599=45, 1710/4.0=36...(9) HA LYS 58 - H GLU 56 far 0 42 0 - 7.1-7.2 HA VAL 6 - H SER 9 far 0 95 0 - 7.4-9.0 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 2.1-2.5 94/6060=66, 4.1=57...(13) HG LEU 51 - H GLU 56 far 0 40 0 - 6.2-8.0 HG12 ILE 11 - H SER 9 far 0 65 0 - 6.2-8.0 HB2 LEU 51 - H GLU 56 far 0 47 0 - 7.5-8.4 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 - 8.4-9.7 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 2.3-3.4 4.0=51, 117/2.9=29...(16) HB3 SER 9 + H SER 9 OK 94 100 100 94 2.4-3.8 4.0=51, 117/2.9=29...(15) HA2 GLY 30 - H SER 9 far 0 70 0 - 6.6-7.8 HB3 SER 34 - H SER 9 far 0 100 0 - 6.8-8.8 HA GLU 63 - H GLU 56 far 0 40 0 - 7.6-9.0 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 2.3-3.4 4.0=51, 117/2.9=29...(16) * HB3 SER 9 + H SER 9 OK 94 100 100 94 2.4-3.8 4.0=51, 117/2.9=29...(15) HA2 GLY 30 - H SER 9 far 0 65 0 - 6.6-7.8 HB3 SER 34 - H SER 9 far 0 100 0 - 6.8-8.8 HA GLU 63 - H GLU 56 far 0 42 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 6066 from nnoeabs.peaks (8.17, 8.51, 118.95 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: ! H PHE 10 - H SER 9 far 0 100 0 - 4.3-4.4 H VAL 29 - H SER 9 far 0 91 0 - 4.5-4.9 H VAL 6 - H SER 9 far 0 73 0 - 8.8-10.0 H LEU 70 - H GLU 56 far 0 56 0 - 8.9-9.9 Violated in 20 structures by 0.60 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): 1 out of 4 assignments used, quality = 0.97: H ILE 28 + H PHE 10 OK 97 98 100 99 3.7-4.0 8176/3.0=49...(13) ! H SER 9 - H PHE 10 far 0 100 0 - 4.3-4.4 H ILE 67 - H PHE 10 far 0 71 0 - 8.7-9.7 H HIS 7 - H PHE 10 far 0 73 0 - 9.9-11.1 Violated in 20 structures by 0.54 A. Peak 6069 from nnoeabs.peaks (4.47, 8.17, 119.03 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.97: * HA SER 9 + H PHE 10 OK 97 100 100 97 2.7-2.8 110=82, 8697/6075=25...(12) Violated in 0 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: * HB2 SER 9 + H PHE 10 OK 97 100 100 97 2.0-3.4 3.0/6069=51, 120=42...(15) HB3 SER 9 + H PHE 10 OK 96 100 100 96 1.8-3.5 3.0/6069=51, 120=42...(14) HB3 SER 34 - H PHE 10 far 0 100 0 - 8.8-10.7 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: HB2 SER 9 + H PHE 10 OK 97 100 100 97 2.0-3.4 3.0/6069=51, 120=42...(15) * HB3 SER 9 + H PHE 10 OK 96 100 100 96 1.8-3.5 3.0/6069=51, 120=42...(14) HB3 SER 34 - H PHE 10 far 0 100 0 - 8.8-10.7 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 - 8.2-8.5 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, 2.5/6075=63...(7) 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 = 0.97: * HB3 PHE 10 + H PHE 10 OK 97 100 100 97 3.9-4.0 1.8/6073=62, 2.5/6075=55...(6) HB3 ASP 65 - H PHE 10 far 0 100 0 - 6.2-7.3 HG3 GLN 72 - H PHE 10 far 0 84 0 - 8.8-10.5 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 2.4-2.7 2.5/6074=61, 2.5/6073=56...(10) HD21 ASN 68 - H PHE 10 poor 20 99 20 - 4.0-5.3 HE22 GLN 72 - H PHE 10 far 0 96 0 - 7.2-11.4 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 3 assignments used, quality = 1.00: * H ILE 11 + H PHE 10 OK 100 100 100 100 4.4-4.4 6081/3.0=78, 6080=69...(13) H ASP 26 - H PHE 10 far 0 73 0 - 7.0-7.4 H GLY 30 - H PHE 10 far 0 75 0 - 9.0-10.2 Violated in 20 structures by 0.52 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 4.4-4.4 6078=100, 3.0/6081=90...(13) H LEU 70 - H ILE 11 far 0 100 0 - 8.0-8.9 H VAL 29 - H ILE 11 far 0 91 0 - 8.1-8.5 Violated in 19 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 = 0.99: * HA PHE 10 + H ILE 11 OK 99 100 100 99 2.4-2.6 128=74, 3.0/6082=32...(20) HA ASP 26 - H ILE 11 far 0 100 0 - 4.4-4.6 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 3.2-3.4 1.8/6083=71, 3.0/6081=71...(12) Violated in 0 structures by 0.00 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 2.1-2.4 1.8/6082=76, 3.0/6081=73...(12) HG3 GLN 72 - H ILE 11 far 0 84 0 - 7.9-9.6 HB3 ASP 65 - H ILE 11 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (7.04, 8.97, 120.10 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 10 + H ILE 11 OK 100 100 100 100 3.9-4.1 2.5/6082=71, 2.5/6083=69...(16) HD21 ASN 68 - H ILE 11 far 10 99 10 - 4.7-5.8 HE22 GLN 72 - H ILE 11 far 0 96 0 - 7.5-10.7 QE PHE 40 - H ILE 11 far 0 92 0 - 9.1-9.8 Violated in 15 structures by 0.06 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 - 7.4-8.3 HB THR 37 - H ILE 11 far 0 90 0 - 9.2-9.8 HA THR 8 - H ILE 11 far 0 87 0 - 9.3-9.6 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 = 1.00: * HB ILE 11 + H ILE 11 OK 100 100 100 100 3.3-3.6 2.1/161=66, 4.0=62...(15) HB ILE 28 - H ILE 11 far 0 99 0 - 5.8-6.1 HB2 LEU 55 - H ILE 11 far 0 82 0 - 8.0-10.1 HB3 LYS 13 - H ILE 11 far 0 75 0 - 8.7-9.2 HD2 LYS 58 - H ILE 11 far 0 99 0 - 9.8-12.2 Violated in 9 structures by 0.06 A. Peak 6089 from nnoeabs.peaks (0.85, 8.97, 120.10 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 11 + H ILE 11 OK 100 100 100 100 3.8-4.0 161=96, 2.1/6088=63...(16) QG2 VAL 25 + H ILE 11 OK 93 100 100 93 3.9-4.1 2.1/8756=66...(13) QG1 VAL 103 - H ILE 11 far 0 92 0 - 5.1-8.3 QD1 LEU 51 - H ILE 11 far 0 100 0 - 5.8-8.5 QD1 LEU 12 - H ILE 11 far 0 100 0 - 6.0-6.3 QG2 VAL 102 - H ILE 11 far 0 98 0 - 8.3-9.2 QG2 VAL 6 - H ILE 11 far 0 98 0 - 8.7-10.9 Violated in 20 structures by 0.23 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 2.3-3.0 169=69, 165/161=63...(20) QG2 THR 33 - H ILE 11 far 0 75 0 - 5.4-6.1 QG2 THR 8 - H ILE 11 far 0 65 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.42, 8.97, 120.10 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 11 + H ILE 11 OK 100 100 100 100 2.5-3.1 1.8/6090=86, 2.9/6088=73...(21) HB2 LEU 36 - H ILE 11 far 0 65 0 - 5.1-6.4 HG LEU 70 - H ILE 11 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (0.77, 8.97, 120.10 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 11 + H ILE 11 OK 100 100 100 100 4.0-4.1 2.1/6090=74, 167/161=73...(20) QD2 LEU 36 + H ILE 11 OK 46 87 60 87 4.1-4.8 8238/6084=43...(11) QG2 VAL 69 - H ILE 11 far 0 98 0 - 4.9-5.9 QG2 ILE 28 - H ILE 11 far 0 96 0 - 6.3-6.6 HB3 LEU 55 - H ILE 11 far 0 100 0 - 8.2-9.6 QD1 ILE 23 - H ILE 11 far 0 98 0 - 9.3-10.0 QG1 VAL 29 - H ILE 11 far 0 97 0 - 9.8-10.1 Violated in 10 structures by 0.04 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 4.4-4.4 6096/3.0=82, 6098/161=66...(10) H GLN 27 + H ILE 11 OK 92 95 100 97 4.5-4.9 2.9/8065=64...(11) Violated in 19 structures by 0.07 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 4.4-4.4 3.0/6096=86, 4.7=71...(10) H ASP 26 + H LEU 12 OK 71 73 100 97 3.8-4.3 10319/3.0=42...(12) H ASN 71 - H LEU 12 far 0 81 0 - 9.0-10.2 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, 162/6098=36...(11) HA ASP 65 - H LEU 12 far 0 88 0 - 9.6-10.9 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 2.2-2.6 160=100, 2.1/6098=77...(13) HB3 LYS 13 - H LEU 12 far 0 75 0 - 6.5-6.7 HB ILE 28 - H LEU 12 far 0 99 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.99: * QG2 ILE 11 + H LEU 12 OK 99 100 100 99 1.8-2.5 168=79, 2.1/160=51...(10) QG1 VAL 103 - H LEU 12 lone 6 92 40 15 2.1-5.8 2.1/6104=5, 10718/160=5...(4) QG2 VAL 25 - H LEU 12 far 0 100 0 - 4.1-4.5 QD1 LEU 12 - H LEU 12 far 0 100 0 - 4.5-4.6 QG2 VAL 102 - H LEU 12 far 0 98 0 - 4.9-5.8 QD1 LEU 51 - H LEU 12 far 0 100 0 - 6.8-8.3 QD1 LEU 109 - H LEU 12 far 0 99 0 - 9.6-22.1 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 4.4-4.8 165/6098=77, 2.1/6101=74...(9) QG2 THR 33 - H LEU 12 far 0 75 0 - 6.3-7.3 QG2 THR 8 - H LEU 12 far 0 65 0 - 9.5-10.4 Violated in 20 structures by 0.65 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 4.6-4.8 1.8/6099=92, 2.1/6101=90...(10) HB2 LEU 36 - H LEU 12 far 0 65 0 - 8.8-10.2 HG LEU 70 - H LEU 12 far 0 100 0 - 9.5-10.7 Violated in 19 structures by 0.11 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 4.3-4.4 167/6098=77, 187/160=67...(9) QG2 VAL 69 - H LEU 12 far 0 98 0 - 6.1-7.1 QD2 LEU 36 - H LEU 12 far 0 87 0 - 7.4-8.2 QG2 ILE 23 - H LEU 12 far 0 63 0 - 7.7-8.3 QD1 ILE 23 - H LEU 12 far 0 98 0 - 8.1-8.7 QG2 ILE 28 - H LEU 12 far 0 96 0 - 8.3-8.7 Violated in 20 structures by 0.52 A. Peak 6102 from nnoeabs.peaks (4.68, 9.16, 127.98 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + H LEU 12 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (1.18, 9.16, 127.98 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LEU 12 + H LEU 12 OK 99 100 100 99 3.2-3.4 201=65, 1.8/6104=64...(13) HG2 LYS 13 - H LEU 12 far 0 73 0 - 4.2-5.7 HG3 LYS 13 - H LEU 12 far 0 73 0 - 4.3-6.4 QD1 LEU 36 - H LEU 12 far 0 75 0 - 9.5-10.3 Violated in 9 structures by 0.01 A. Peak 6104 from nnoeabs.peaks (1.86, 9.16, 127.98 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 12 + H LEU 12 OK 99 100 100 99 2.6-2.7 1.8/6103=70, 3.9=60...(14) HB VAL 103 - H LEU 12 poor 10 100 25 42 3.5-7.3 8055/6098=18...(6) HB VAL 76 - H LEU 12 far 0 95 0 - 9.0-9.9 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 2 assignments used, quality = 1.00: * HG LEU 12 + H LEU 12 OK 100 100 100 100 4.3-4.5 3.0/6103=82, 2.1/6107=82...(9) QB ALA 73 - H LEU 12 far 0 100 0 - 6.4-7.7 Violated in 6 structures by 0.01 A. Peak 6106 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.99: QG2 ILE 11 + H LEU 12 OK 99 100 100 99 1.8-2.5 168=80, 2.1/160=52...(10) QG1 VAL 103 - H LEU 12 lone 5 85 40 15 2.1-5.8 2.1/6104=5, 10718/160=5...(4) QG2 VAL 25 - H LEU 12 far 0 100 0 - 4.1-4.5 ! QD1 LEU 12 - H LEU 12 far 0 100 0 - 4.5-4.6 QG2 VAL 102 - H LEU 12 far 0 100 0 - 4.9-5.8 QD1 LEU 51 - H LEU 12 far 0 99 0 - 6.8-8.3 QD1 LEU 109 - H LEU 12 far 0 100 0 - 9.6-22.1 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, 3.1/6103=69...(9) Violated in 20 structures by 0.21 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 4.1-4.4 4.6=90, 6111/3.0=86...(12) H GLU 101 - H LEU 12 far 0 100 0 - 7.1-8.6 H SER 105 - H LEU 12 far 0 99 0 - 8.7-11.6 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 4.1-4.4 4.6=100 H GLN 27 - H LYS 13 far 0 95 0 - 7.7-8.5 H TRP 16 - H LYS 13 far 0 97 0 - 9.9-10.5 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...(14) HA SER 105 - H LYS 13 far 0 96 0 - 8.4-13.7 HA LEU 36 - H LYS 13 far 0 77 0 - 9.9-11.0 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 4.0-4.4 3.0/6111=73, 4.5=66...(13) HG2 LYS 13 + H LYS 13 OK 73 73 100 99 2.3-4.4 3.0/6118=59, 4.9=54...(18) HG3 LYS 13 + H LYS 13 OK 73 73 100 99 2.4-4.4 3.0/6118=59, 4.9=54...(17) QD1 LEU 36 - H LYS 13 far 0 75 0 - 9.1-9.8 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 4.2-4.4 4.5=100 HB VAL 103 + H LYS 13 OK 54 100 55 99 4.0-7.3 10228/2.9=74...(14) HB VAL 76 - H LYS 13 far 0 95 0 - 7.7-8.9 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 5 assignments used, quality = 0.99: * HG LEU 12 + H LYS 13 OK 99 100 100 99 2.6-3.2 224=80, 3.7/6111=55...(11) QB ALA 73 - H LYS 13 far 0 100 0 - 5.6-6.4 HG LEU 36 - H LYS 13 far 0 61 0 - 9.0-9.9 HG LEU 109 - H LYS 13 far 0 100 0 - 9.3-22.1 HB3 LEU 109 - H LYS 13 far 0 82 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 6115 from nnoeabs.peaks (0.85, 8.85, 126.44 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 12 + H LYS 13 OK 97 100 100 97 2.8-3.9 232=51, 2.1/6114=51...(15) QG2 VAL 25 + H LYS 13 OK 94 100 100 94 3.5-3.9 232=49, 3.2/10800=36...(10) QG1 VAL 103 + H LYS 13 OK 22 85 30 87 3.5-5.8 10716/4.0=24...(17) QD1 LEU 51 - H LYS 13 far 0 99 0 - 5.2-6.1 QG2 ILE 11 - H LYS 13 far 0 100 0 - 5.3-5.7 QG2 VAL 102 - H LYS 13 far 0 100 0 - 5.8-6.8 QD1 LEU 109 - H LYS 13 far 0 100 0 - 7.4-20.0 HG LEU 15 - H LYS 13 far 0 100 0 - 9.0-11.0 Violated in 3 structures by 0.01 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 4.2-4.6 240=96, 2.1/6114=86...(10) Violated in 13 structures by 0.09 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 2 assignments used, quality = 1.00: * HB2 LYS 13 + H LYS 13 OK 100 100 100 100 2.3-2.7 4.0=97, 3.0/274=33...(13) HG12 ILE 28 - H LYS 13 far 0 61 0 - 9.7-10.4 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 4 assignments used, quality = 1.00: * HB3 LYS 13 + H LYS 13 OK 100 100 100 100 3.6-3.8 4.0=100 HB ILE 11 + H LYS 13 OK 46 75 85 72 4.5-5.2 4.4/6108=40...(10) HG13 ILE 77 - H LYS 13 far 0 82 0 - 8.3-9.8 HG LEU 36 - H LYS 13 far 0 70 0 - 9.0-9.9 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 2.3-4.4 3.0/6118=49, 285=48...(20) HG3 LYS 13 + H LYS 13 OK 98 100 100 98 2.4-4.4 3.0/6118=49, 285=48...(20) HB2 LEU 12 + H LYS 13 OK 72 73 100 99 4.0-4.4 3.0/6111=63, 3.0/6114=54...(13) HB VAL 14 - H LYS 13 far 0 84 0 - 5.9-6.4 HG LEU 51 - H LYS 13 far 0 61 0 - 5.9-8.8 QD1 LEU 36 - H LYS 13 far 0 100 0 - 9.1-9.8 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 2.3-4.4 3.0/6118=49, 285=48...(20) * HG3 LYS 13 + H LYS 13 OK 98 100 100 98 2.4-4.4 3.0/6118=49, 285=48...(20) HB2 LEU 12 + H LYS 13 OK 72 73 100 99 4.0-4.4 3.0/6111=63, 3.0/6114=54...(13) HB VAL 14 - H LYS 13 far 0 84 0 - 5.9-6.4 HG LEU 51 - H LYS 13 far 0 61 0 - 5.9-8.8 QD1 LEU 36 - H LYS 13 far 0 100 0 - 9.1-9.8 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 5 assignments used, quality = 0.90: HD3 LYS 13 + H LYS 13 OK 71 100 75 94 3.9-4.9 3.8/6118=44, 3.0/285=29...(15) * HD2 LYS 13 + H LYS 13 OK 66 100 70 94 4.0-5.1 3.8/6118=44, 3.0/285=29...(13) HB3 LEU 51 - H LYS 13 far 0 100 0 - 6.9-9.2 HB2 LEU 36 - H LYS 13 far 0 92 0 - 8.3-9.7 HB2 LEU 109 - H LYS 13 far 0 100 0 - 8.9-23.1 Violated in 20 structures by 0.13 A. Peak 6123 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.90: * HD3 LYS 13 + H LYS 13 OK 71 100 75 94 3.9-4.9 3.8/6118=44, 3.0/285=29...(15) HD2 LYS 13 + H LYS 13 OK 66 100 70 94 4.0-5.1 3.8/6118=44, 3.0/285=29...(13) HB3 LEU 51 - H LYS 13 far 0 100 0 - 6.9-9.2 HB2 LEU 36 - H LYS 13 far 0 92 0 - 8.3-9.7 HB2 LEU 109 - H LYS 13 far 0 100 0 - 8.9-23.1 Violated in 20 structures by 0.13 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 4.2-4.6 4.6=100 H ILE 28 - H LYS 13 far 0 85 0 - 9.7-10.5 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 4.2-4.6 4.6=100 H SER 105 + H VAL 14 OK 90 99 95 96 3.8-9.0 10248=73, 3.6/10803=66...(6) H GLU 101 - H VAL 14 far 0 100 0 - 9.5-10.7 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 = 0.99: * HA LYS 13 + H VAL 14 OK 99 100 100 99 2.1-2.3 3.6=96, 3.0/273=37...(10) 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 - 9.5-10.2 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 5 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 65 84 80 97 3.9-5.0 3.9/6129=57, 5.0=55...(10) HG3 LYS 13 + H VAL 14 OK 24 84 30 96 4.0-5.7 3.9/6129=57, 5.0=55...(9) HB2 LEU 51 - H VAL 14 far 0 93 0 - 9.9-12.3 HG LEU 51 - H VAL 14 far 0 98 0 - 9.9-12.5 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 2.5-3.6 4.0=100 QD2 LEU 51 - H VAL 14 far 0 85 0 - 7.4-8.6 HG12 ILE 77 - H VAL 14 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6141 from nnoeabs.peaks (0.95, 8.54, 119.92 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + H VAL 14 OK 100 100 100 100 3.5-3.9 4.0=100 HB2 LEU 15 - H VAL 14 poor 20 99 20 - 5.2-6.7 QG1 VAL 76 - H VAL 14 far 10 100 10 - 5.2-6.0 QG1 VAL 25 - H VAL 14 far 0 82 0 - 8.2-8.9 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 4.1-4.5 4.6=100 H ALA 24 + H VAL 14 OK 77 82 100 93 4.7-5.2 10317/3.0=61...(8) H SER 105 + H VAL 14 OK 71 79 95 95 3.8-9.0 3.6/10803=70, 10248=66...(6) H GLU 101 - H VAL 14 far 0 59 0 - 9.5-10.7 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 - 9.8-11.6 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 4 assignments used, quality = 1.00: * HB VAL 14 + H LEU 15 OK 100 100 100 100 3.9-4.5 4.6=100 HG3 LYS 13 - H LEU 15 far 0 84 0 - 7.4-8.4 HG2 LYS 13 - H LEU 15 far 0 84 0 - 7.6-8.3 HB2 LEU 51 - H LEU 15 far 0 93 0 - 9.6-12.3 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 3.5-4.0 4.2=100 HG12 ILE 77 - H LEU 15 far 0 100 0 - 6.6-8.6 QD2 LEU 51 - H LEU 15 far 0 85 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (0.95, 8.89, 126.92 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 14 + H LEU 15 OK 100 100 100 100 2.2-2.8 363=100, 2.1/357=43...(13) HB2 LEU 15 + H LEU 15 OK 99 99 100 100 2.4-3.3 4.0=96, 8127/8887=57...(10) QG1 VAL 76 + H LEU 15 OK 42 100 50 84 4.4-5.8 10930/4.6=47...(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): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + H LEU 15 OK 100 100 100 100 2.4-3.3 4.0=96, 3.1/404=55...(10) QG1 VAL 14 + H LEU 15 OK 99 99 100 100 2.2-2.8 363=99, 2.1/357=43...(12) QG1 VAL 76 + H LEU 15 OK 40 96 50 83 4.4-5.8 10930/4.6=45...(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 2.3-3.1 4.0=100 HG13 ILE 23 - H LEU 15 far 0 100 0 - 6.0-6.8 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 10 assignments used, quality = 0.75: * HG LEU 15 + H LEU 15 OK 52 100 55 94 4.3-4.9 2.1/404=56, 5.0=38...(10) QG2 ILE 23 + H LEU 15 OK 47 61 100 77 3.4-4.2 3.2/8829=34...(9) QD1 LEU 17 - H LEU 15 far 0 100 0 - 5.0-6.7 QG1 VAL 103 - H LEU 15 far 0 77 0 - 5.9-9.6 QD1 LEU 109 - H LEU 15 far 0 100 0 - 6.0-17.5 QD1 LEU 12 - H LEU 15 far 0 100 0 - 6.3-7.2 QD2 LEU 17 - H LEU 15 far 0 100 0 - 6.8-7.9 QG2 VAL 102 - H LEU 15 far 0 100 0 - 6.9-8.3 QD1 LEU 51 - H LEU 15 far 0 96 0 - 7.5-10.4 QG2 VAL 25 - H LEU 15 far 0 100 0 - 8.5-9.1 Violated in 13 structures by 0.04 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 4.0-4.5 4.6=100 HE1 TRP 80 - H LEU 15 far 0 81 0 - 8.6-10.2 H LEU 12 - H LEU 15 far 0 97 0 - 10.0-10.7 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 4 assignments used, quality = 1.00: * H LEU 15 + H TRP 16 OK 100 100 100 100 4.0-4.5 4.6=100 H SER 105 + H TRP 16 OK 71 79 90 99 3.1-10.2 10733=78, 10249/3.6=53...(12) H ALA 24 - H TRP 16 far 0 82 0 - 9.0-9.7 H TRP 80 - H TRP 16 far 0 99 0 - 9.9-11.4 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 4.1-4.6 4.6=92, 3.1/411=63...(6) QG1 VAL 14 + H TRP 16 OK 98 99 100 99 3.2-4.2 8833/2.9=70, 363/4.6=52...(13) QG1 VAL 76 - H TRP 16 far 0 96 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 6161 from nnoeabs.peaks (0.84, 9.17, 129.32 ppm; 4.79 A): 1 out of 8 assignments used, quality = 0.95: * HG LEU 15 + H TRP 16 OK 95 100 100 95 3.0-5.0 2.1/411=83, 3.0/6159=36...(6) QD1 LEU 17 - H TRP 16 poor 20 100 20 - 5.2-6.8 QD2 LEU 17 - H TRP 16 far 15 100 15 - 5.5-7.2 QG2 ILE 23 - H TRP 16 far 0 61 0 - 6.6-7.3 QG1 VAL 103 - H TRP 16 far 0 77 0 - 7.0-10.6 QD1 LEU 109 - H TRP 16 far 0 100 0 - 7.0-17.1 QG2 VAL 102 - H TRP 16 far 0 100 0 - 8.6-9.8 QD1 LEU 12 - H TRP 16 far 0 100 0 - 9.2-10.0 Violated in 1 structures by 0.01 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 2.2-4.1 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 2.2-3.5 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 2.2-3.5 4.0=100 HB3 SER 105 + H TRP 16 OK 26 70 50 75 3.4-11.9 3.9/10733=37...(5) HB2 SER 105 - H TRP 16 far 7 71 10 - 4.4-11.2 HA TRP 80 - H TRP 16 far 0 100 0 - 9.2-10.4 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 - 8.7-11.5 HA ASN 108 - H LEU 17 far 0 91 0 - 9.3-24.8 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 1 assignment used, quality = 1.00: * HA LEU 17 + H LEU 17 OK 100 100 100 100 2.9-2.9 3.0=100 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 3.3-4.3 466=100, 2.1/482=68...(11) HG LEU 83 - H LEU 17 far 0 73 0 - 7.8-9.6 HD3 LYS 84 - H LEU 17 far 0 98 0 - 7.9-12.8 HG3 LYS 84 - H LEU 17 far 0 99 0 - 8.7-13.6 HB2 LYS 88 - H LEU 17 far 0 99 0 - 10.0-13.4 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 3.7-4.4 2.1/466=72, 4.8=69...(16) QD2 LEU 17 + H LEU 17 OK 100 100 100 100 4.1-4.6 482=83, 483/3.0=79...(13) HG LEU 15 - H LEU 17 far 15 100 15 - 3.8-6.9 QD1 LEU 109 - H LEU 17 far 0 100 0 - 6.5-19.7 QG2 ILE 23 - H LEU 17 far 0 71 0 - 6.6-7.4 HB2 LYS 84 - H LEU 17 far 0 100 0 - 9.5-13.4 QG1 VAL 103 - H LEU 17 far 0 68 0 - 9.9-13.8 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 4.1-4.6 482=83, 483/3.0=79...(13) QD1 LEU 17 + H LEU 17 OK 100 100 100 100 3.7-4.4 2.1/466=72, 4.8=69...(16) HG LEU 15 - H LEU 17 far 15 100 15 - 3.8-6.9 QD1 LEU 109 - H LEU 17 far 0 100 0 - 6.5-19.7 QG2 ILE 23 - H LEU 17 far 0 57 0 - 6.6-7.4 HB2 LYS 84 - H LEU 17 far 0 100 0 - 9.5-13.4 QG1 VAL 103 - H LEU 17 far 0 81 0 - 9.9-13.8 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 2.3-2.7 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): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 100 100 1.9-2.8 4.6=100 HG3 GLU 56 - H ASP 53 poor 13 53 25 - 4.6-6.9 HB3 GLU 56 - H ASP 53 far 7 72 10 - 5.9-6.6 HB3 GLU 110 - H ASP 18 far 4 77 5 - 4.1-34.8 HB2 GLU 110 - H ASP 18 far 4 73 5 - 3.9-35.8 HB2 GLN 89 - H ASP 18 far 0 100 0 - 6.7-10.9 Violated in 0 structures by 0.00 A. Peak 6194 from nnoeabs.peaks (2.36, 8.40, 118.06 ppm; 4.69 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 17 + H ASP 18 OK 100 100 100 100 3.4-4.1 4.6=100 HG2 GLU 56 + H ASP 53 OK 69 78 90 99 4.1-6.2 9528/3.0=53, ~9529=48...(11) HG3 GLN 19 - H ASP 18 far 11 75 15 - 4.9-7.0 HG2 GLU 54 - H ASP 53 far 0 85 0 - 5.7-6.1 HG2 GLN 50 - H ASP 53 far 0 69 0 - 5.9-7.3 HB2 PHE 41 - H ASP 18 far 0 91 0 - 9.3-11.8 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: * HG LEU 17 + H ASP 18 OK 88 100 100 88 3.1-4.4 446/3.6=38, 466/4.6=33...(7) HB3 LYS 52 + H ASP 53 OK 87 88 100 99 2.3-4.2 1.8/6662=61, 1527=59...(10) HD3 LYS 84 - H ASP 18 far 0 98 0 - 7.6-13.4 HD3 LYS 58 - H ASP 53 far 0 78 0 - 8.9-10.9 HG3 LYS 84 - H ASP 18 far 0 99 0 - 9.1-13.3 Violated in 2 structures by 0.00 A. Peak 6196 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 3 out of 11 assignments used, quality = 1.00: QD2 LEU 17 + H ASP 18 OK 99 100 100 99 1.9-2.7 483/3.6=72, 4.9=72...(8) * QD1 LEU 17 + H ASP 18 OK 98 100 100 98 3.4-4.5 4.9=72, 475/3.6=62...(7) QD1 LEU 51 + H ASP 53 OK 59 79 85 87 4.7-5.5 6643/6653=51...(7) QD1 LEU 109 - H ASP 18 far 10 100 10 - 4.7-23.0 HG LEU 15 - H ASP 18 far 0 100 0 - 6.1-9.3 QG2 VAL 25 - H ASP 53 far 0 89 0 - 6.9-8.3 QD1 ILE 67 - H ASP 53 far 0 57 0 - 7.7-9.0 QD1 LEU 12 - H ASP 53 far 0 89 0 - 8.3-9.6 HB2 LYS 84 - H ASP 18 far 0 100 0 - 9.5-13.9 QG2 ILE 23 - H ASP 53 far 0 60 0 - 9.5-10.9 QG2 ILE 23 - H ASP 18 far 0 71 0 - 9.8-10.9 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 10 assignments used, quality = 1.00: * QD2 LEU 17 + H ASP 18 OK 99 100 100 99 1.9-2.7 483/3.6=72, 4.9=72...(8) QD1 LEU 17 + H ASP 18 OK 98 100 100 98 3.4-4.5 4.9=72, 475/3.6=61...(7) QD1 LEU 51 + H ASP 53 OK 66 86 85 90 4.7-5.5 6643/6653=59...(7) QD1 LEU 109 - H ASP 18 far 10 100 10 - 4.7-23.0 HG LEU 15 - H ASP 18 far 0 100 0 - 6.1-9.3 QG2 VAL 25 - H ASP 53 far 0 92 0 - 6.9-8.3 QD1 LEU 12 - H ASP 53 far 0 92 0 - 8.3-9.6 HB2 LYS 84 - H ASP 18 far 0 100 0 - 9.5-13.9 QG2 ILE 23 - H ASP 53 far 0 48 0 - 9.5-10.9 QG2 ILE 23 - H ASP 18 far 0 57 0 - 9.8-10.9 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 2.1-3.1 3.9=100 HB3 ASP 18 + H ASP 18 OK 100 100 100 100 3.0-3.6 3.9=100 HB2 TRP 48 - H ASP 53 far 0 51 0 - 7.2-8.4 HB2 ASN 108 - H ASP 18 far 0 73 0 - 9.8-29.6 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 3.0-3.6 3.9=100 HB2 ASP 18 + H ASP 18 OK 100 100 100 100 2.1-3.1 3.9=100 HB2 ASN 108 - H ASP 18 far 0 68 0 - 9.8-29.6 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 5 assignments used, quality = 1.00: * HA GLN 19 + HE21 GLN 19 OK 99 100 100 99 2.9-4.7 5.1=84, 533/3.5=50...(7) HA GLN 19 + HD21 ASN 20 OK 85 99 95 90 4.1-5.9 ~8858=46, ~8857=45...(5) HA GLN 89 - HE21 GLN 19 far 0 100 0 - 6.1-11.8 HA ALA 45 - HD21 ASN 20 far 0 94 0 - 8.7-13.4 HA LYS 88 - HE21 GLN 19 far 0 100 0 - 9.1-16.2 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 4 assignments used, quality = 1.00: * HB2 GLN 19 + HE21 GLN 19 OK 99 100 100 99 1.9-4.4 4.5=90, 3.0/8856=54...(7) HB2 GLN 19 + HD21 ASN 20 OK 96 99 100 96 2.3-5.2 8857/1.7=59, ~8858=46...(7) HG3 GLN 89 - HE21 GLN 19 far 0 84 0 - 5.7-14.1 HG2 GLN 89 - HE21 GLN 19 far 0 96 0 - 6.5-13.5 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 4 assignments used, quality = 1.00: * HB3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 3.0-4.4 4.5=100 HB3 GLN 19 + HD21 ASN 20 OK 97 99 100 98 3.3-5.5 8858/1.7=76, ~8857=58...(6) HB3 GLN 89 - HE21 GLN 19 far 4 84 5 - 4.6-13.7 HG13 ILE 90 - HE21 GLN 19 far 0 84 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 6220 from nnoeabs.peaks (2.42, 7.63, 113.29 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 ASN 20 + HD21 ASN 20 OK 88 88 100 100 2.1-3.5 3.5=100 HG3 GLN 19 + HE21 GLN 19 OK 75 75 100 100 2.7-3.5 3.5=100 HB3 ASN 20 - HE21 GLN 19 far 0 90 0 - 4.6-9.0 HG2 GLN 19 - HD21 ASN 20 far 0 99 0 - 4.7-7.4 HG3 GLN 19 - HD21 ASN 20 far 0 73 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 6221 from nnoeabs.peaks (2.39, 7.63, 113.29 ppm; 3.54 A): 2 out of 9 assignments used, quality = 1.00: * HG3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.7-3.5 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 75 75 100 100 2.1-3.5 3.5=100 HB2 PHE 41 - HD21 ASN 20 far 5 98 5 - 4.2-9.3 HG2 GLN 19 - HD21 ASN 20 far 0 73 0 - 4.7-7.4 HG3 GLN 19 - HD21 ASN 20 far 0 99 0 - 4.9-7.6 HB3 LEU 17 - HE21 GLN 19 far 0 75 0 - 5.5-8.7 HB3 LEU 17 - HD21 ASN 20 far 0 73 0 - 5.5-7.8 HB2 GLN 81 - HD21 ASN 20 far 0 62 0 - 7.8-13.1 HB2 PHE 41 - HE21 GLN 19 far 0 99 0 - 9.5-15.0 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 9 assignments used, quality = 1.00: * HE22 GLN 19 + HE21 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 41 - HD21 ASN 20 far 0 66 0 - 3.9-6.1 HE22 GLN 19 - HD21 ASN 20 far 0 99 0 - 4.3-9.2 QE PHE 41 - HD21 ASN 20 far 0 73 0 - 4.7-6.9 QE PHE 41 - HE21 GLN 19 far 0 75 0 - 6.3-10.7 H LEU 17 - HE21 GLN 19 far 0 97 0 - 7.2-10.1 H LEU 17 - HD21 ASN 20 far 0 95 0 - 7.2-9.7 QD PHE 41 - HE21 GLN 19 far 0 68 0 - 7.3-11.5 HD22 ASN 108 - HD21 ASN 20 far 0 91 0 - 9.2-34.9 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 3.2-5.3 4.5=100 HG2 GLN 89 - HE22 GLN 19 lone 1 96 25 2 5.5-14.2 HG3 GLN 89 - HE22 GLN 19 lone 0 84 25 2 4.6-14.4 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 2 assignments used, quality = 1.00: * HB3 GLN 19 + HE22 GLN 19 OK 100 100 100 100 4.3-5.2 4.5=100 HB3 GLN 89 - HE22 GLN 19 far 13 84 15 - 3.7-15.0 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 3.4-4.1 3.5=100 HG3 GLN 19 + HE22 GLN 19 OK 75 75 100 100 3.7-4.1 3.5=100 HB3 ASN 20 - HE22 GLN 19 far 0 90 0 - 5.5-10.0 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 3.7-4.1 3.5=100 HG2 GLN 19 + HE22 GLN 19 OK 75 75 100 100 3.4-4.1 3.5=100 HB3 LEU 17 - HE22 GLN 19 far 0 75 0 - 5.9-9.5 HB2 PHE 41 - HE22 GLN 19 far 0 99 0 - 9.9-16.3 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 3 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 - 4.3-9.2 H LYS 84 - HE22 GLN 19 far 0 82 0 - 8.3-14.7 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 4 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 - 6.6-14.7 HA GLN 89 - H ASN 20 far 0 100 0 - 7.6-11.8 HA GLN 89 - HE22 GLN 81 far 0 47 0 - 9.0-13.2 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 8 assignments used, quality = 0.95: * HB2 GLN 19 + H ASN 20 OK 95 100 100 95 2.0-3.8 4.6=54, 1.8/531=54...(10) HG3 GLN 89 - H ASN 20 far 0 84 0 - 7.7-15.0 HG2 GLN 89 - H ASN 20 far 0 96 0 - 8.1-14.7 HG2 GLN 89 - HE22 GLN 81 far 0 42 0 - 8.2-15.6 HG2 GLN 86 - HE22 GLN 81 far 0 37 0 - 8.2-12.3 HB2 GLN 19 - HE22 GLN 81 far 0 48 0 - 8.3-16.5 HB2 GLN 86 - HE22 GLN 81 far 0 48 0 - 8.8-13.5 HG3 GLN 89 - HE22 GLN 81 far 0 34 0 - 9.7-16.3 Violated in 13 structures by 0.03 A. Peak 6235 from nnoeabs.peaks (1.98, 7.31, 113.99 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 19 + H ASN 20 OK 100 100 100 100 3.3-4.5 4.6=100 HB3 GLN 19 - HE22 GLN 81 far 0 48 0 - 7.3-16.2 HB3 GLN 89 - H ASN 20 far 0 84 0 - 7.6-13.8 HB3 GLN 89 - HE22 GLN 81 far 0 34 0 - 8.7-15.7 HG13 ILE 90 - H ASN 20 far 0 84 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (2.42, 7.31, 113.99 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.87: HB3 ASN 20 + H ASN 20 OK 82 90 100 91 2.7-4.0 1.8/6241=63, 4.1=62...(6) * HG2 GLN 19 + H ASN 20 OK 28 100 30 92 3.7-4.7 3.0/6234=48, 540=43...(10) HG3 GLN 19 - H ASN 20 far 4 75 5 - 4.1-5.7 HB3 ASN 20 - HE22 GLN 81 far 0 38 0 - 7.9-15.0 HG3 GLN 19 - HE22 GLN 81 far 0 30 0 - 9.6-18.3 HG2 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.7-17.8 Violated in 5 structures by 0.02 A. Peak 6237 from nnoeabs.peaks (2.39, 7.31, 113.99 ppm; 3.37 A): 1 out of 8 assignments used, quality = 0.62: HB3 LEU 17 + H ASN 20 OK 62 75 95 87 3.3-4.3 1.8/8115=54...(6) HG2 GLN 19 - H ASN 20 poor 20 75 30 88 3.7-4.7 3.0/6234=46, 3.0/531=35...(9) ! HG3 GLN 19 - H ASN 20 far 5 100 5 - 4.1-5.7 HB2 GLN 81 - HE22 GLN 81 far 4 24 15 - 4.0-5.3 HB2 PHE 41 - H ASN 20 far 0 99 0 - 6.6-10.6 HB2 GLN 81 - H ASN 20 far 0 63 0 - 9.0-13.5 HG3 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.6-18.3 HG2 GLN 19 - HE22 GLN 81 far 0 30 0 - 9.7-17.8 Violated in 19 structures by 0.36 A. Peak 6239 from nnoeabs.peaks (6.94, 7.31, 113.99 ppm; 6.00 A): 4 out of 6 assignments used, quality = 1.00: * HE22 GLN 19 + H ASN 20 OK 100 100 100 100 3.9-6.5 4.5/6234=85, 4.5/531=77...(7) H LEU 17 + H ASN 20 OK 97 97 100 100 4.3-6.1 4.0/8115=88, 4.0/8541=79...(6) QE PHE 41 + H ASN 20 OK 58 75 100 78 4.0-6.7 10406/4.1=59...(3) QD PHE 41 + H ASN 20 OK 38 68 60 95 4.9-7.5 8112/6241=72...(5) HE22 GLN 19 - HE22 GLN 81 far 0 48 0 - 8.7-17.6 HD22 ASN 108 - H ASN 20 far 0 93 0 - 9.7-32.4 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 2.9-2.9 3.0=100 HA ASN 20 - HE22 GLN 81 far 0 48 0 - 5.8-12.4 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 = 0.96: * HB2 ASN 20 + H ASN 20 OK 96 100 100 96 2.7-3.9 4.1=81, 1.8/6236=62...(6) HB2 ASN 20 - HE22 GLN 81 far 0 48 0 - 6.5-13.9 HG3 GLN 89 - H ASN 20 far 0 84 0 - 7.7-15.0 HG2 GLN 89 - H ASN 20 far 0 65 0 - 8.1-14.7 HG2 GLN 89 - HE22 GLN 81 far 0 25 0 - 8.2-15.6 HG3 GLN 89 - HE22 GLN 81 far 0 34 0 - 9.7-16.3 Violated in 12 structures by 0.03 A. Peak 6242 from nnoeabs.peaks (2.45, 7.31, 113.99 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.98: * HB3 ASN 20 + H ASN 20 OK 95 100 100 95 2.7-4.0 4.1=70, 1.8/6241=68...(7) HG2 GLN 19 + H ASN 20 OK 54 90 65 93 3.7-4.7 3.0/6234=53, 540=44...(10) HB3 ASN 20 - HE22 GLN 81 far 0 48 0 - 7.9-15.0 HG2 GLN 19 - HE22 GLN 81 far 0 38 0 - 9.7-17.8 Violated in 1 structures by 0.00 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 4.3-4.5 4.6=100 H VAL 21 - HE22 GLN 81 far 0 48 0 - 6.5-12.1 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 2.7-4.7 5.7=100 H ASN 20 + HE21 GLN 19 OK 99 99 100 100 2.5-5.6 6234/4.5=85, 531/4.5=77...(11) HE3 TRP 80 - HD21 ASN 20 far 10 99 10 - 6.6-10.7 HE22 GLN 81 - HD21 ASN 20 far 4 90 5 - 5.9-15.1 HE3 TRP 80 - HE21 GLN 19 far 0 98 0 - 8.9-12.9 HH2 TRP 42 - HD21 ASN 20 far 0 68 0 - 9.0-14.3 HZ3 TRP 42 - HD21 ASN 20 far 0 85 0 - 9.3-14.0 HE22 GLN 81 - HE21 GLN 19 far 0 88 0 - 9.4-17.9 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 4 assignments used, quality = 1.00: * HB2 ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 ASN 20 - HE21 GLN 19 far 5 99 5 - 4.5-8.9 HG3 GLN 89 - HE21 GLN 19 far 0 82 0 - 5.7-14.1 HG2 GLN 89 - HE21 GLN 19 far 0 64 0 - 6.5-13.5 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (2.45, 7.63, 113.39 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.1-3.5 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 88 88 100 100 2.1-3.5 3.5=100 HB3 ASN 20 - HE21 GLN 19 far 10 99 10 - 4.6-9.0 HG2 GLN 19 - HD21 ASN 20 far 4 90 5 - 4.7-7.4 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 - 3.6-9.0 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 1 assignment used, quality = 1.00: * HB2 ASN 20 + HD22 ASN 20 OK 100 100 100 100 3.4-4.1 3.5=100 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 3.4-4.1 3.5=100 HG2 GLN 19 + HD22 ASN 20 OK 62 90 70 100 5.2-7.4 3.0/8857=84, 3.0/8858=80...(6) 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 far 15 100 15 - 3.6-9.0 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 2.3-2.7 3.6=100 HA ASP 46 - H VAL 21 far 0 90 0 - 8.6-10.8 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 1 assignment used, quality = 1.00: * HB2 ASN 20 + H VAL 21 OK 100 100 100 100 1.9-3.6 4.4=100 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 2.0-4.1 570=94, 4.1/6245=45 HG2 GLN 19 - H VAL 21 far 0 90 0 - 8.1-8.9 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 2.0-2.7 583=84, 8872/3.6=26...(5) QG2 VAL 76 - H VAL 21 far 0 96 0 - 9.4-10.4 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 1 assignment used, quality = 1.00: * QG2 VAL 21 + H VAL 21 OK 100 100 100 100 3.8-4.1 4.0=100 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 4.1-4.6 4.6=100 H ASP 82 - H VAL 21 far 0 100 0 - 9.7-11.3 H ASN 78 - H VAL 21 far 0 100 0 - 9.8-11.3 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 2.2-2.3 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 2.0-2.7 594=100, 3.2/576=69...(8) QD1 ILE 90 - H ALA 22 far 0 65 0 - 9.5-14.3 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 0 98 0 - 7.4-9.4 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 2.3-2.6 2.9=100 QD1 LEU 15 + H ALA 22 OK 57 99 60 96 4.3-5.3 ~8125=40, 4.8/11193=32...(14) 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 4.4-4.5 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 2.2-2.5 598=94, 2.1/602=69...(9) HA TRP 42 - H ILE 23 far 0 98 0 - 6.9-8.1 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 2.2-2.8 3.7=100 QD1 LEU 15 - H ILE 23 far 0 99 0 - 5.4-7.3 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 3.8-3.9 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 7 assignments used, quality = 1.00: * QG2 ILE 23 + H ILE 23 OK 100 100 100 100 2.9-3.3 4.0=93, 620/3.0=76...(13) QD1 LEU 17 - H ILE 23 far 0 71 0 - 6.2-7.5 QD1 LEU 109 - H ILE 23 far 0 61 0 - 7.3-20.6 HG LEU 15 - H ILE 23 far 0 61 0 - 7.3-8.7 QD2 LEU 17 - H ILE 23 far 0 57 0 - 8.1-9.7 QG2 VAL 102 - H ILE 23 far 0 65 0 - 8.6-9.7 QG2 VAL 69 - H ILE 23 far 0 87 0 - 9.6-10.7 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 2.5-3.0 627=100, 1.8/635=85...(14) HB VAL 25 - H ILE 23 far 0 98 0 - 8.8-9.0 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 2.2-3.0 635=100, 1.8/627=71...(12) HB3 LEU 15 - H ILE 23 far 0 100 0 - 5.1-6.5 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 3 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...(12) QD2 LEU 109 - H ILE 23 far 0 100 0 - 8.1-21.1 QG2 VAL 69 - H ILE 23 far 0 85 0 - 9.6-10.7 Violated in 1 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 0.37 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 2.2-2.5 3.6=64, 620/6294=44...(13) 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 3 assignments used, quality = 1.00: * HB ILE 23 + H ALA 24 OK 100 100 100 100 2.1-2.8 618=99, 2.1/6294=77...(19) HB3 LEU 36 - H ALA 24 far 0 81 0 - 8.5-9.5 HG LEU 55 - H ALA 24 far 0 75 0 - 9.3-10.2 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 8 assignments used, quality = 0.99: * QG2 ILE 23 + H ALA 24 OK 99 100 100 99 3.5-3.7 620/6292=57, 2.1/6293=56...(17) QG2 VAL 102 - H ALA 24 far 0 65 0 - 6.3-7.0 QG2 VAL 69 - H ALA 24 far 0 87 0 - 6.9-8.0 QD2 LEU 36 - H ALA 24 far 0 98 0 - 8.0-9.2 HG LEU 15 - H ALA 24 far 0 61 0 - 8.2-9.8 QD1 LEU 109 - H ALA 24 far 0 61 0 - 8.3-19.3 QD1 ILE 11 - H ALA 24 far 0 63 0 - 8.5-9.1 QD1 LEU 17 - H ALA 24 far 0 71 0 - 8.6-10.2 Violated in 20 structures by 0.24 A. Peak 6295 from nnoeabs.peaks (1.72, 8.92, 123.89 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 23 + H ALA 24 OK 100 100 100 100 3.5-4.2 2.1/650=88, 3.2/6294=84...(12) HB VAL 25 - H ALA 24 far 0 98 0 - 5.6-5.9 HB3 LEU 36 - H ALA 24 far 0 84 0 - 8.5-9.5 HG LEU 55 - H ALA 24 far 0 88 0 - 9.3-10.2 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 4 assignments used, quality = 1.00: * QD1 ILE 23 + H ALA 24 OK 100 100 100 100 3.7-4.2 650=100, 645/6293=76...(14) QG2 VAL 69 - H ALA 24 far 0 85 0 - 6.9-8.0 QD2 LEU 36 - H ALA 24 far 0 65 0 - 8.0-9.2 QD1 ILE 11 - H ALA 24 far 0 98 0 - 8.5-9.1 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 VAL 102 - H ALA 24 far 0 99 0 - 6.8-8.0 HA SER 38 - H ALA 24 far 0 98 0 - 7.1-7.9 HA ALA 47 - H ALA 24 far 0 85 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (0.20, 8.92, 123.89 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 24 + H ALA 24 OK 100 100 100 100 2.7-2.8 2.9=100 QG1 VAL 102 - H ALA 24 far 0 79 0 - 4.8-6.0 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 - 8.9-9.7 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 5 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...(11) HA SER 38 - H VAL 25 far 0 98 0 - 4.8-5.4 HA LEU 109 - H VAL 25 far 0 100 0 - 7.8-26.4 HA ALA 47 - H VAL 25 far 0 85 0 - 8.6-9.4 HA VAL 102 - H VAL 25 far 0 99 0 - 8.9-10.1 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 2.2-2.4 3.5=92, 2.1/6303=70...(10) QG1 VAL 102 - H VAL 25 far 0 79 0 - 7.5-8.9 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): 1 out of 4 assignments used, quality = 0.98: * HB VAL 25 + H VAL 25 OK 98 100 100 98 2.6-2.7 665=82, 2.1/671=40...(9) HB3 LEU 36 - H VAL 25 far 6 59 10 - 4.3-5.2 HG12 ILE 23 - H VAL 25 far 0 98 0 - 6.0-6.7 HG LEU 55 - H VAL 25 far 0 65 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (0.85, 7.45, 115.93 ppm; 3.33 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 25 + H VAL 25 OK 98 100 100 98 3.4-3.6 2.1/6306=61, 4.0=57...(10) QD1 LEU 51 + H VAL 25 OK 83 99 95 88 3.3-4.3 671=40, 9195/8267=26...(10) QD1 LEU 12 - H VAL 25 far 0 100 0 - 4.5-5.0 QG1 VAL 103 - H VAL 25 far 0 87 0 - 6.3-8.5 QG2 ILE 11 - H VAL 25 far 0 100 0 - 7.4-8.0 QD1 LEU 109 - H VAL 25 far 0 100 0 - 8.0-21.7 QG2 VAL 102 - H VAL 25 far 0 99 0 - 8.9-9.6 Violated in 2 structures by 0.00 A. Peak 6308 from nnoeabs.peaks (0.97, 7.45, 115.93 ppm; 3.55 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 25 + H VAL 25 OK 99 100 100 99 3.6-3.7 4.0=69, 2.1/6306=68...(11) QG2 THR 37 + H VAL 25 OK 87 90 100 98 3.0-4.0 8266=81, 3.0/8959=43...(8) QG1 VAL 14 - H VAL 25 far 0 82 0 - 8.4-9.4 HB2 LEU 15 - H VAL 25 far 0 94 0 - 9.2-10.5 QG1 VAL 76 - H VAL 25 far 0 70 0 - 9.4-10.0 HG3 LYS 52 - H VAL 25 far 0 68 0 - 9.7-12.7 HG13 ILE 28 - H VAL 25 far 0 91 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (9.00, 7.45, 115.93 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 26 + H VAL 25 OK 100 100 100 100 4.1-4.3 4.6=100 H ILE 11 - H VAL 25 poor 18 73 25 - 6.4-6.6 H SER 34 - H VAL 25 far 0 98 0 - 9.4-10.9 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 = 0.94: * HA VAL 25 + H ASP 26 OK 94 100 100 94 2.1-2.2 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 4 assignments used, quality = 1.00: * HB VAL 25 + H ASP 26 OK 100 100 100 100 4.2-4.5 4.4=100 HB3 LEU 36 + H ASP 26 OK 56 59 100 95 4.3-5.3 8161/3.0=32, 679/6315=30...(11) HG LEU 55 - H ASP 26 far 0 65 0 - 8.0-8.8 HG12 ILE 23 - H ASP 26 far 0 98 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (0.85, 9.00, 126.86 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.99: * QG2 VAL 25 + H ASP 26 OK 99 100 100 99 3.4-3.6 2.1/6315=72, 676=55...(15) QG1 VAL 103 - H ASP 26 far 4 87 5 - 4.0-6.8 QG2 ILE 11 - H ASP 26 far 0 100 0 - 4.3-4.7 QD1 LEU 12 - H ASP 26 far 0 100 0 - 4.9-5.4 QD1 LEU 51 - H ASP 26 far 0 99 0 - 5.3-7.1 QG2 VAL 102 - H ASP 26 far 0 99 0 - 7.9-8.6 QD1 LEU 109 - H ASP 26 far 0 100 0 - 8.4-22.7 Violated in 20 structures by 0.20 A. Peak 6315 from nnoeabs.peaks (0.97, 9.00, 126.86 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.98: * QG1 VAL 25 + H ASP 26 OK 98 100 100 98 2.3-2.9 682=59, 2.1/6314=57...(19) QG2 THR 37 - H ASP 26 far 0 90 0 - 4.8-5.9 HG13 ILE 28 - H ASP 26 far 0 91 0 - 5.9-6.8 QG1 VAL 14 - H ASP 26 far 0 82 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (5.31, 9.00, 126.86 ppm; 3.72 A): 1 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 far 0 99 0 - 4.7-5.3 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 88 100 100 88 2.3-3.5 4.0=65, 8049/8984=17...(12) HB3 ASP 26 + H ASP 26 OK 88 100 100 88 2.2-3.7 4.0=65, 6323/4.7=20...(11) HG2 GLN 72 - H ASP 26 far 0 82 0 - 7.4-8.6 HG2 GLU 54 - H ASP 26 far 0 84 0 - 9.1-10.8 HB2 GLU 101 - H ASP 26 far 0 70 0 - 9.2-11.5 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: * HB3 ASP 26 + H ASP 26 OK 89 100 100 89 2.2-3.7 4.0=68, 6324/4.7=21...(11) HB2 ASP 26 + H ASP 26 OK 89 100 100 89 2.3-3.5 4.0=68, 8049/8984=18...(12) HG2 GLN 72 - H ASP 26 far 0 73 0 - 7.4-8.6 HG2 GLU 54 - H ASP 26 far 0 91 0 - 9.1-10.8 HB2 GLU 101 - H ASP 26 far 0 79 0 - 9.2-11.5 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 4.4-4.6 6322/3.0=87, 4.7=82...(13) H LEU 12 + H ASP 26 OK 94 95 100 99 3.8-4.3 3.0/10319=63...(12) 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): 1 out of 3 assignments used, quality = 0.97: H SER 34 + H GLN 27 OK 97 98 100 99 3.3-3.9 8228=75, 939/9113=39...(14) ! H ASP 26 - H GLN 27 far 0 100 0 - 4.4-4.6 H ILE 11 - H GLN 27 far 0 73 0 - 4.5-4.9 Violated in 19 structures by 0.31 A. Peak 6322 from nnoeabs.peaks (5.31, 9.18, 119.24 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: * HA ASP 26 + H GLN 27 OK 95 100 100 95 2.2-2.5 687=69, 3.0/6323=24...(19) HA PHE 10 - H GLN 27 far 0 99 0 - 4.5-4.8 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 = 0.95: HB3 ASP 26 + H GLN 27 OK 88 100 90 97 2.2-4.3 3.0/6322=56, 4.4=40...(18) * HB2 ASP 26 + H GLN 27 OK 60 100 65 92 3.0-4.3 3.0/6322=56, 4.4=40...(17) HG2 GLU 54 - H GLN 27 far 0 84 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (2.33, 9.18, 119.24 ppm; 3.28 A): 2 out of 3 assignments used, quality = 0.95: * HB3 ASP 26 + H GLN 27 OK 88 100 90 98 2.2-4.3 3.0/6322=57, 4.4=41...(18) HB2 ASP 26 + H GLN 27 OK 60 100 65 92 3.0-4.3 3.0/6322=57, 4.4=41...(17) HG2 GLU 54 - H GLN 27 far 0 91 0 - 9.7-11.1 Violated in 0 structures by 0.00 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 73 93 100 78 3.0-4.2 10941/6322=42...(10) 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 2.2-2.5 4.0=50, 3.0/6329=42...(20) * HB2 GLN 27 + H GLN 27 OK 97 100 100 97 3.2-3.6 4.0=50, 3.0/6329=42...(18) HB2 GLU 54 - H GLN 27 far 0 94 0 - 8.6-9.7 HB VAL 69 - H GLN 27 far 0 100 0 - 8.6-9.6 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 2.2-2.5 4.0=50, 3.0/6329=42...(20) HB2 GLN 27 + H GLN 27 OK 97 100 100 97 3.2-3.6 4.0=50, 3.0/6329=42...(18) HB2 GLU 54 - H GLN 27 far 0 91 0 - 8.6-9.7 HB VAL 69 - H GLN 27 far 0 100 0 - 8.6-9.6 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 = 0.95: * HG2 GLN 27 + H GLN 27 OK 95 100 95 100 3.6-4.7 1.8/6329=76, 725=63...(16) HG2 PRO 35 - H GLN 27 far 0 99 0 - 6.7-7.5 HG3 GLU 110 - H GLN 27 far 0 91 0 - 8.8-27.1 Violated in 17 structures by 0.41 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 3.0-4.5 1.8/6328=71, 734=60...(17) HB2 PRO 35 - H GLN 27 far 0 100 0 - 5.3-6.4 Violated in 9 structures by 0.29 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 4.3-4.5 6350=100, 6351/2.9=92...(15) H SER 9 - H GLN 27 far 0 98 0 - 7.7-8.3 Violated in 1 structures by 0.00 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 4 assignments used, quality = 1.00: * HB2 GLN 27 + HE21 GLN 27 OK 100 100 100 100 3.9-4.5 3.0/6339=66, 3.0/6338=65...(16) HB3 GLN 27 + HE21 GLN 27 OK 50 100 50 100 4.0-4.7 3.0/6339=66, 3.0/6338=65...(15) HB VAL 6 - HE21 GLN 27 far 0 93 0 - 6.1-10.0 HB2 LYS 31 - HE21 GLN 27 far 0 100 0 - 8.1-14.6 Violated in 19 structures by 0.20 A. Peak 6337 from nnoeabs.peaks (1.98, 7.17, 109.31 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLN 27 + HE21 GLN 27 OK 100 100 100 100 3.9-4.5 3.0/6339=66, 3.0/6338=65...(16) * HB3 GLN 27 + HE21 GLN 27 OK 50 100 50 100 4.0-4.7 3.0/6339=66, 3.0/6338=65...(15) HB VAL 6 - HE21 GLN 27 far 0 96 0 - 6.1-10.0 HB2 LYS 31 - HE21 GLN 27 far 0 100 0 - 8.1-14.6 Violated in 19 structures by 0.20 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 2.2-3.8 3.5=79, 1.8/6339=71...(16) HG2 PRO 35 - HE21 GLN 27 far 0 99 0 - 8.1-10.2 Violated in 12 structures by 0.19 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 2.2-3.9 3.5=76, 1.8/6338=69...(16) HB2 PRO 35 - HE21 GLN 27 far 0 100 0 - 8.6-10.5 Violated in 12 structures by 0.29 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 4 assignments used, quality = 1.00: * HB2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.5-4.9 3.0/6347=71, 3.0/6346=70...(18) HB3 GLN 27 + HE22 GLN 27 OK 100 100 100 100 4.3-4.8 3.0/6347=71, 3.0/6346=70...(17) HB VAL 6 - HE22 GLN 27 far 0 93 0 - 6.1-10.6 HB2 LYS 31 - HE22 GLN 27 far 0 100 0 - 8.9-14.1 Violated in 8 structures by 0.02 A. Peak 6345 from nnoeabs.peaks (1.98, 6.69, 109.31 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 27 + HE22 GLN 27 OK 100 100 100 100 4.3-4.8 3.0/6347=71, 3.0/6346=70...(17) HB2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.5-4.9 3.0/6347=71, 3.0/6346=70...(18) HB VAL 6 - HE22 GLN 27 far 0 96 0 - 6.1-10.6 HB2 LYS 31 - HE22 GLN 27 far 0 100 0 - 8.9-14.1 Violated in 8 structures by 0.02 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 2.1-3.8 3.5=93, 6338/1.7=77...(19) HG2 PRO 35 - HE22 GLN 27 far 0 99 0 - 8.1-10.3 Violated in 8 structures by 0.07 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 2.2-3.8 3.5=89, 6339/1.7=77...(18) HB2 PRO 35 - HE22 GLN 27 far 0 100 0 - 8.6-10.5 Violated in 8 structures by 0.09 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 - 7.2-9.2 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 4.3-4.5 6332=92, 2.9/6351=89...(15) H LEU 12 - H ILE 28 far 0 95 0 - 7.9-8.3 Violated in 12 structures by 0.04 A. Peak 6351 from nnoeabs.peaks (5.03, 8.52, 126.46 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * HA GLN 27 + H ILE 28 OK 99 100 100 99 2.1-2.2 706=66, 3.0/6353=35...(15) HA PRO 35 - H ILE 28 far 0 93 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (1.97, 8.52, 126.46 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLN 27 + H ILE 28 OK 99 100 100 99 3.6-4.2 3.0/6351=63, 3.0/6354=49...(12) HB3 GLN 27 - H ILE 28 far 0 100 0 - 4.4-4.6 HB VAL 69 - H ILE 28 far 0 100 0 - 8.5-9.5 HB VAL 6 - H ILE 28 far 0 93 0 - 9.3-11.5 Violated in 20 structures by 0.45 A. Peak 6353 from nnoeabs.peaks (1.98, 8.52, 126.46 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLN 27 + H ILE 28 OK 99 100 100 99 3.6-4.2 3.0/6351=63, 3.0/6354=49...(12) ! HB3 GLN 27 - H ILE 28 far 0 100 0 - 4.4-4.6 HB VAL 69 - H ILE 28 far 0 100 0 - 8.5-9.5 HB VAL 6 - H ILE 28 far 0 96 0 - 9.3-11.5 Violated in 20 structures by 0.45 A. Peak 6354 from nnoeabs.peaks (2.07, 8.52, 126.46 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 27 + H ILE 28 OK 100 100 100 100 3.1-4.1 1.8/6355=72, 3.0/6353=60...(13) Violated in 7 structures by 0.13 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 3.2-4.4 1.8/6354=74, 3.0/6352=61...(12) HB2 PRO 35 - H ILE 28 far 0 100 0 - 9.4-10.3 Violated in 12 structures by 0.26 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 - 5.4-5.6 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 3 assignments used, quality = 1.00: * HB ILE 28 + H ILE 28 OK 100 100 100 100 2.4-2.5 2.1/6360=54, 751=47...(21) HB ILE 11 - H ILE 28 far 0 99 0 - 6.1-6.6 HB2 LEU 55 - H ILE 28 far 0 96 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (0.78, 8.52, 126.46 ppm; 3.27 A): 1 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...(18) QD1 ILE 11 - H ILE 28 far 10 96 10 - 4.1-4.5 QD2 LEU 36 - H ILE 28 far 0 99 0 - 4.6-5.6 QG1 VAL 29 - H ILE 28 far 0 77 0 - 6.5-6.7 QG2 VAL 69 - H ILE 28 far 0 100 0 - 7.5-8.4 HB3 LEU 55 - H ILE 28 far 0 98 0 - 9.3-11.3 Violated in 20 structures by 0.48 A. Peak 6361 from nnoeabs.peaks (1.27, 8.52, 126.46 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + H ILE 28 OK 100 100 100 100 2.7-3.2 1.8/6362=67, 2.1/6363=60...(22) Violated in 0 structures by 0.00 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 2.4-3.2 775=84, 1.8/6361=75...(20) QG1 VAL 25 - H ILE 28 far 0 91 0 - 5.2-5.7 Violated in 0 structures by 0.00 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 3.9-4.2 2.1/6361=72, 2.1/6362=69...(20) Violated in 20 structures by 0.52 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, 6369/6360=79...(10) H PHE 10 + H ILE 28 OK 91 91 100 100 3.7-4.0 6068=89, 3.0/8176=72...(13) 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, 6360/6369=75...(10) H SER 9 + H VAL 29 OK 67 98 85 80 4.5-4.9 8034/6369=37...(5) Violated in 20 structures by 0.19 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 2.3-2.3 750=68, 3.2/6369=31...(15) HA VAL 29 + H VAL 29 OK 86 95 100 90 2.9-2.9 3.0=58, 3.2/6375=31...(10) 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 3.8-3.9 2.1/6369=90, 3.0/750=73...(12) HD2 LYS 31 - H VAL 29 far 0 100 0 - 8.1-10.2 HD3 LYS 31 - H VAL 29 far 0 100 0 - 8.3-10.3 HB ILE 11 - H VAL 29 far 0 99 0 - 8.7-9.2 Violated in 20 structures by 0.12 A. Peak 6369 from nnoeabs.peaks (0.78, 8.20, 128.13 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.98: * QG2 ILE 28 + H VAL 29 OK 98 100 100 98 2.0-2.1 766=70, 3.2/750=38...(13) QG1 VAL 29 - H VAL 29 far 0 77 0 - 3.9-4.0 QD1 ILE 11 - H VAL 29 far 0 96 0 - 4.8-5.4 QD2 LEU 36 - H VAL 29 far 0 99 0 - 8.1-8.9 QD2 LEU 109 - H VAL 29 far 0 81 0 - 9.2-28.6 Violated in 0 structures by 0.00 A. Peak 6370 from nnoeabs.peaks (1.27, 8.20, 128.13 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: ! HG12 ILE 28 - H VAL 29 far 5 100 5 - 4.2-5.2 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 = 0.95: * HG13 ILE 28 + H VAL 29 OK 95 100 95 100 4.1-5.1 2.1/6372=81, 3.2/6369=75...(12) QG1 VAL 25 - H VAL 29 far 0 91 0 - 8.8-9.2 Violated in 20 structures by 0.41 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 3.6-4.1 9104/11214=55...(14) Violated in 20 structures by 0.49 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 95 100 100 95 2.9-2.9 3.0=70, 3.2/6375=35...(10) HA ILE 28 + H VAL 29 OK 94 95 100 99 2.3-2.3 750=78, 3.2/6369=36...(15) 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 2.8-3.0 797=90, 2.1/6375=69...(11) Violated in 0 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (0.72, 8.20, 128.13 ppm; 2.77 A): 1 out of 3 assignments used, quality = 0.99: * QG2 VAL 29 + H VAL 29 OK 99 100 100 99 2.9-3.2 803=73, 2.1/6374=51...(15) QG1 VAL 29 - H VAL 29 far 0 82 0 - 3.9-4.0 QD2 LEU 109 - H VAL 29 far 0 79 0 - 9.2-28.6 Violated in 20 structures by 0.29 A. Peak 6376 from nnoeabs.peaks (0.75, 8.20, 128.13 ppm; 2.69 A): 2 out of 6 assignments used, quality = 0.95: QG2 VAL 29 + H VAL 29 OK 80 82 100 97 2.9-3.2 803=54, 2.1/6374=48...(16) QG2 ILE 28 + H VAL 29 OK 73 77 100 95 2.0-2.1 766=51, 3.2/750=37...(13) ! QG1 VAL 29 - H VAL 29 far 0 100 0 - 3.9-4.0 QD1 ILE 11 - H VAL 29 far 0 97 0 - 4.8-5.4 QD2 LEU 36 - H VAL 29 far 0 61 0 - 8.1-8.9 QD2 LEU 109 - H VAL 29 far 0 100 0 - 9.2-28.6 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 2.1-2.3 3.5=100 HA ILE 28 - H GLY 30 far 0 95 0 - 5.9-6.5 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 3.7-4.2 4.2=100 QG1 VAL 29 + H GLY 30 OK 82 82 100 100 1.9-2.8 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 5 assignments used, quality = 1.00: * QG1 VAL 29 + H GLY 30 OK 100 100 100 100 1.9-2.8 4.2=100 QG2 VAL 29 + H GLY 30 OK 82 82 100 100 3.7-4.2 4.2=100 QG2 ILE 28 + H GLY 30 OK 62 77 100 80 3.5-4.4 766/4.6=62, 760/3.5=33...(4) QD1 ILE 11 - H GLY 30 far 0 97 0 - 8.2-8.8 QD2 LEU 36 - H GLY 30 far 0 61 0 - 9.9-10.9 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 2.3-2.3 2.9=100 HB2 SER 9 - H GLY 30 far 0 70 0 - 6.3-8.5 HB3 SER 9 - H GLY 30 far 0 65 0 - 6.4-9.4 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 2.7-2.8 2.9=100 HB THR 33 - H GLY 30 far 0 77 0 - 8.5-9.2 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 2.9-3.4 833=73, 826/6405=41...(8) Violated in 10 structures by 0.11 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 3.1-4.3 1.8/6405=84, 825/6403=83...(7) HB VAL 6 - H GLY 32 far 0 96 0 - 7.7-15.0 HB2 GLN 27 - H GLY 32 far 0 100 0 - 9.6-11.1 HB3 GLN 27 - H GLY 32 far 0 100 0 - 9.7-10.8 Violated in 4 structures by 0.01 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 3.7-4.3 826/6403=73, 1.8/6404=67...(6) Violated in 17 structures by 0.15 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 5.0-5.9 857/6403=99, 3.0/6405=96...(6) HG13 ILE 11 - H GLY 32 far 0 100 0 - 8.3-10.2 Violated in 10 structures by 0.03 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 4.7-5.0 828/6403=89, 3.0/6405=75...(6) Violated in 20 structures by 0.35 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 2.7-3.0 3.0=97, 1.8/6413=70...(7) HA SER 9 - H GLY 32 far 0 94 0 - 8.8-10.7 Violated in 8 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 2.5-2.9 3.0=88, 1.8/6412=63...(9) Violated in 5 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 3.6-4.3 6416=72, 6418/6413=69...(7) Violated in 20 structures by 0.30 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 3.6-4.3 6414=100, 6413/6418=81...(7) Violated in 6 structures by 0.04 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 2.2-3.5 925=65, 1.8/6418=64...(6) Violated in 15 structures by 0.34 A. Peak 6418 from nnoeabs.peaks (3.83, 8.24, 113.07 ppm; 2.78 A): 1 out of 2 assignments 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) HB3 SER 107 - H THR 33 far 0 97 0 - 9.4-23.6 Violated in 5 structures by 0.17 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 3.7-3.9 935=78, 2.1/6421=73...(8) HA3 GLY 30 - H THR 33 far 0 77 0 - 6.3-7.4 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 3.5-3.6 940=90, 941/3.0=57...(9) HG12 ILE 11 - H THR 33 far 0 75 0 - 8.0-9.2 Violated in 20 structures by 0.36 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 4.3-4.4 6425/3.0=84, 944/6421=73...(6) Violated in 20 structures by 0.33 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 2.2-2.6 934=78, 941/944=40...(13) 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 2.1-3.1 939=100, 2.1/944=60...(10) HA3 GLY 30 - H SER 34 far 0 77 0 - 8.4-9.3 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 3.0-3.4 944=100, 2.1/939=68...(10) HG12 ILE 11 - H SER 34 far 0 75 0 - 4.6-6.6 QG2 THR 37 - H SER 34 far 0 92 0 - 8.3-9.0 Violated in 6 structures by 0.02 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): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + H SER 34 OK 100 100 100 100 2.9-3.5 949=95, 1.8/6430=69...(12) HD3 PRO 35 - H SER 34 far 0 98 0 - 4.6-4.9 Violated in 13 structures by 0.13 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 2.6-3.4 953=100, 1.8/6429=72...(14) HB2 SER 9 - H SER 34 far 0 100 0 - 7.4-9.1 HB3 SER 9 - H SER 34 far 0 100 0 - 7.5-9.7 Violated in 3 structures by 0.02 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): 1 out of 4 assignments used, quality = 1.00: * HA PRO 35 + H LEU 36 OK 100 100 100 100 2.2-2.2 3.6=100 HA GLN 27 - H LEU 36 far 0 93 0 - 4.9-6.2 HA PHE 40 - H TRP 42 far 0 77 0 - 6.1-6.5 HA LEU 17 - H TRP 42 far 0 85 0 - 8.7-11.2 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 5 assignments used, quality = 1.00: * HB2 PRO 35 + H LEU 36 OK 100 100 100 100 3.9-4.4 3.9=100 HB2 ASN 20 + H TRP 42 OK 58 65 100 90 2.8-5.8 4.4/8877=65, 8112/4.6=64...(4) HG3 GLN 27 + H LEU 36 OK 57 100 75 76 5.2-6.8 9164/1057=76 HG2 GLU 110 - H LEU 36 far 0 94 0 - 7.5-30.1 HG2 GLU 110 - H TRP 42 far 0 77 0 - 9.2-37.4 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 3.3-4.0 3.9=100 HB3 LEU 36 + H LEU 36 OK 99 99 100 100 2.5-2.8 4.0=100 HG12 ILE 23 - H TRP 42 far 0 50 0 - 6.9-7.7 HB ILE 23 - H TRP 42 far 0 77 0 - 8.5-9.4 HG LEU 55 - H LEU 36 far 0 98 0 - 8.7-9.5 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 4 assignments used, quality = 1.00: * HA LEU 36 + H LEU 36 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 12 - H LEU 36 far 0 77 0 - 7.7-8.7 HA TRP 16 - H TRP 42 far 0 86 0 - 8.8-10.6 HA ASN 108 - H LEU 36 far 0 84 0 - 9.2-23.8 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 13 assignments used, quality = 1.00: * HB2 LEU 36 + H LEU 36 OK 100 100 100 100 2.5-3.1 4.0=100 QB ALA 45 + H TRP 42 OK 64 83 80 96 4.6-6.3 ~8294=39, ~9240=31...(13) QB ALA 47 + H TRP 42 OK 56 58 100 95 3.9-4.6 9293/8880=35, 8314=32...(13) HD2 LYS 13 - H LEU 36 far 9 92 10 - 4.8-9.2 HD3 LYS 13 - H LEU 36 far 9 92 10 - 5.1-8.0 HG13 ILE 11 - H LEU 36 far 3 65 5 - 5.5-8.2 HG2 PRO 43 - H TRP 42 far 0 72 0 - 6.1-6.9 HB2 LEU 109 - H LEU 36 far 0 93 0 - 6.3-27.6 HG3 LYS 58 - H LEU 36 far 0 99 0 - 8.2-9.6 HB2 LEU 109 - H TRP 42 far 0 76 0 - 9.2-31.5 HB ILE 77 - H TRP 42 far 0 86 0 - 9.4-10.1 HB3 LEU 51 - H LEU 36 far 0 84 0 - 9.5-11.8 QB ALA 57 - H LEU 36 far 0 95 0 - 10.0-10.7 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 2.5-2.8 4.0=100 HB3 PRO 35 + H LEU 36 OK 99 99 100 100 3.3-4.0 3.9=100 HB VAL 25 - H LEU 36 far 0 59 0 - 5.7-6.7 HG12 ILE 23 - H TRP 42 far 0 66 0 - 6.9-7.7 HB ILE 23 - H TRP 42 far 0 63 0 - 8.5-9.4 HG LEU 55 - H LEU 36 far 0 100 0 - 8.7-9.5 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 2.2-2.8 6447=100, 6450/4.0=60...(10) H ALA 47 - H TRP 42 far 2 45 5 - 4.6-6.5 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 2.2-2.8 6445=51, 4.0/6450=38...(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 3 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 - 6.9-7.7 HA ASN 108 - H THR 37 far 0 84 0 - 9.9-24.5 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 9 assignments used, quality = 1.00: * HB2 LEU 36 + H THR 37 OK 100 100 100 100 3.3-3.8 1.8/6450=87, 1032=75...(10) HD2 LYS 13 - H THR 37 far 0 92 0 - 5.2-9.5 HD3 LYS 13 - H THR 37 far 0 92 0 - 5.5-8.5 HB2 LEU 109 - H THR 37 far 0 93 0 - 6.5-27.2 HG13 ILE 11 - H THR 37 far 0 65 0 - 6.8-8.9 HB3 LEU 51 - H THR 37 far 0 84 0 - 7.3-9.6 HG3 LYS 58 - H THR 37 far 0 99 0 - 7.3-9.0 QB ALA 57 - H THR 37 far 0 95 0 - 8.6-9.2 QB ALA 47 - H THR 37 far 0 75 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6450 from nnoeabs.peaks (1.75, 7.82, 106.16 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.99: * HB3 LEU 36 + H THR 37 OK 99 100 100 99 1.9-2.4 1040=58, 1.8/6449=56...(12) HB VAL 25 - H THR 37 poor 12 59 20 - 3.9-4.9 HB3 PRO 35 - H THR 37 far 0 99 0 - 4.7-5.6 HG LEU 55 - H THR 37 far 0 100 0 - 6.9-7.6 HG12 ILE 23 - H THR 37 far 0 84 0 - 9.1-9.9 HB ILE 23 - H THR 37 far 0 81 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6451 from nnoeabs.peaks (1.57, 7.82, 106.16 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 36 + H THR 37 OK 100 100 100 100 3.1-3.6 3.0/6450=77, 2.1/1064=75...(10) HB3 LEU 109 - H THR 37 far 0 99 0 - 6.1-27.2 HB3 LYS 13 - H THR 37 far 0 70 0 - 7.9-9.4 HB2 LEU 55 - H THR 37 far 0 61 0 - 8.1-9.4 HG LEU 109 - H THR 37 far 0 75 0 - 8.2-26.8 HG LEU 12 - H THR 37 far 0 61 0 - 9.2-10.1 HB3 LYS 58 - H THR 37 far 0 98 0 - 9.3-9.9 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 7 assignments used, quality = 1.00: * QD2 LEU 36 + H THR 37 OK 100 100 100 100 3.3-4.3 1056=100, 2.1/1064=79...(13) QD1 ILE 11 - H THR 37 far 0 87 0 - 6.7-8.5 QG2 VAL 69 - H THR 37 far 0 99 0 - 7.2-8.1 QD2 LEU 109 - H THR 37 far 0 65 0 - 7.3-23.9 HB3 LEU 55 - H THR 37 far 0 91 0 - 7.9-9.1 QD1 ILE 23 - H THR 37 far 0 65 0 - 8.5-9.5 QG2 ILE 23 - H THR 37 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6453 from nnoeabs.peaks (1.15, 7.82, 106.16 ppm; 4.67 A): 1 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, 1060/6450=87...(12) HG3 LYS 13 - H THR 37 far 0 100 0 - 5.9-9.0 HG2 LYS 13 - H THR 37 far 0 100 0 - 6.2-9.4 HG LEU 51 - H THR 37 far 0 59 0 - 6.4-9.4 HB2 LEU 12 - H THR 37 far 0 75 0 - 8.7-9.5 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 - 8.8-9.7 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 100 100 100 100 2.2-2.6 1075=81, 1076/3.0=53...(14) QG1 VAL 25 + H THR 37 OK 80 90 100 89 3.4-4.1 4.0/8267=30, 2.1/8970=28...(13) QG2 THR 33 - H THR 37 far 0 92 0 - 8.5-9.0 HB3 GLN 50 - H THR 37 far 0 71 0 - 9.6-11.8 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 2.4-2.6 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 2.1-2.6 1074=100, 2.1/6462=63...(8) 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 3.7-3.9 1079=100, 2.1/1074=75...(8) QG1 VAL 25 - H SER 38 far 0 90 0 - 6.3-6.8 HB3 GLN 50 - H SER 38 far 0 71 0 - 6.3-9.0 Violated in 1 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (4.24, 8.28, 114.78 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 38 + H SER 38 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 24 - H SER 38 far 15 98 15 - 4.8-5.8 HA LEU 109 - H SER 38 far 0 92 0 - 6.5-31.1 HA ALA 47 - H SER 38 far 0 98 0 - 8.3-9.2 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...(8) HA LEU 51 - H SER 38 far 0 93 0 - 5.6-6.4 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 3 assignments used, quality = 1.00: * HB3 SER 38 + H SER 38 OK 100 100 100 100 2.9-3.2 3.9=100 HA GLN 50 - H SER 38 far 0 100 0 - 7.8-9.2 HA LEU 55 - H SER 38 far 0 100 0 - 8.8-9.5 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): 1 out of 4 assignments used, quality = 1.00: * HA SER 38 + H TYR 39 OK 100 100 100 100 2.5-2.5 3.6=100 HA LEU 109 - H TYR 39 far 5 92 5 - 4.3-30.3 HA ALA 24 - H TYR 39 far 0 98 0 - 5.2-5.7 HA ALA 47 - H TYR 39 far 0 98 0 - 8.7-9.4 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 3.5-3.7 1089=100, 1.8/1094=91...(6) HA LEU 51 - H TYR 39 far 0 93 0 - 8.5-9.5 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 1 assignment used, quality = 1.00: * HB3 SER 38 + H TYR 39 OK 100 100 100 100 3.5-3.5 1094=100, 1.8/1089=79...(5) 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 2 assignments used, quality = 1.00: * HB2 TYR 39 + H TYR 39 OK 100 100 100 100 2.2-3.6 4.0=100 HG3 GLN 50 - H TYR 39 far 0 99 0 - 9.1-11.4 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 2.1-3.5 4.0=100 HE3 LYS 13 - H TYR 39 far 0 85 0 - 6.6-8.1 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 1.9-3.3 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): 1 out of 2 assignments used, quality = 1.00: * H TYR 39 + H PHE 40 OK 100 100 100 100 4.5-4.6 4.6=100 H LEU 51 - H PHE 40 far 0 96 0 - 6.8-7.8 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 = 0.95: * HA TYR 39 + H PHE 40 OK 95 100 100 95 2.1-2.3 1101=69, 9199/8279=29...(8) HA ALA 45 - H PHE 40 far 0 98 0 - 9.5-11.2 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 2.8-4.3 3.0/6480=87, 4.6=86...(4) HG3 GLN 50 - H PHE 40 far 0 99 0 - 6.7-8.7 HB2 GLN 49 - H PHE 40 far 0 84 0 - 9.8-10.6 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 3.2-4.5 4.6=100 HE3 LYS 13 - H PHE 40 far 0 85 0 - 8.6-9.8 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 2.7-4.3 4.6=86, 3.7/6480=73...(8) Violated in 0 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 2.6-3.8 4.1=88, 2.5/6488=72...(9) 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 2.5-3.8 4.1=100 HB3 TRP 48 - H PHE 40 far 0 100 0 - 8.9-9.6 HA ILE 77 - H PHE 40 far 0 100 0 - 9.8-10.7 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 2.5-3.5 2.5/6486=55, 10749=52...(13) HZ PHE 40 - H PHE 40 far 0 61 0 - 5.5-6.3 Violated in 0 structures by 0.00 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 4.2-4.6 4.7=100 H TRP 42 - H PHE 40 far 0 100 0 - 6.4-7.1 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 4.2-4.6 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 1 assignment used, quality = 0.94: * HA PHE 40 + H PHE 41 OK 94 100 100 94 2.1-2.5 1123=77, 3.0/6496=33...(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 2.3-4.1 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 2.8-4.3 4.5=87, 3.0/6494=80...(6) HB3 TRP 48 - H PHE 41 far 0 100 0 - 8.6-10.9 Violated in 2 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 3.7-4.3 4.6=78, 3.7/6494=67...(7) HZ PHE 40 - H PHE 41 far 0 61 0 - 7.6-8.3 Violated in 13 structures by 0.05 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 2.1-3.7 4.0=96, 1.8/6502=82...(8) HG2 GLN 50 - H PHE 41 far 5 100 5 - 4.7-7.6 HG2 GLU 54 - H PHE 41 far 0 63 0 - 9.0-10.4 HB3 LEU 17 - H PHE 41 far 0 91 0 - 9.0-10.1 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 2.1-3.4 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 1 assignment used, quality = 0.94: * QD PHE 41 + H PHE 41 OK 94 100 100 94 2.3-3.6 2.5/6502=54, 2.5/6501=49...(7) Violated in 7 structures by 0.02 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...(7) HB THR 37 - H LEU 36 far 0 72 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 6511 from nnoeabs.peaks (3.03, 9.30, 125.35 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + H TRP 42 OK 100 100 100 100 2.8-4.3 4.6=100 HE3 LYS 58 - H LEU 36 far 3 69 5 - 6.2-8.2 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 3.3-4.6 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 2.7-3.4 3.8=100 * HB2 TRP 42 + H TRP 42 OK 100 100 100 100 2.8-4.0 3.8=100 HB3 ASP 46 - H TRP 42 far 0 100 0 - 8.2-10.2 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 2.7-3.4 3.8=100 HB2 TRP 42 + H TRP 42 OK 100 100 100 100 2.8-4.0 3.8=100 HB3 ASP 46 - H TRP 42 far 0 100 0 - 8.2-10.2 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 2.8-3.6 3.6=100 HD2 PRO 43 + H ARG 44 OK 90 97 95 98 2.8-5.2 1.8/6530=73, 2.3/6528=48...(7) 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 2.9-4.5 3.7=99, 3.0/6530=44...(7) HB2 ARG 44 + H ARG 44 OK 92 92 100 100 2.3-3.9 3.9=84, 1.8/6533=82...(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 1.9-4.3 4.8=73, 2.3/6530=68...(8) QB ALA 45 + H ARG 44 OK 76 98 80 96 4.8-5.7 2.9/6540=72...(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 94 100 100 94 3.5-4.6 2.3/6530=53, 4.8=51...(6) HB3 ARG 44 + H ARG 44 OK 61 61 100 100 2.2-4.1 3.9=91, 1.8/6532=85...(14) 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 2.8-5.2 1.8/6530=80, 2.3/6528=52...(7) HA PRO 43 + H ARG 44 OK 97 97 100 100 2.8-3.6 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 2.9-5.1 2.3/6528=50, 1210=47...(9) Violated in 1 structures by 0.03 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 2.3-2.7 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): 1 out of 2 assignments used, quality = 0.99: * HB2 ARG 44 + H ARG 44 OK 99 100 100 99 2.3-3.9 1.8/6533=71, 3.9=64...(16) HB3 PRO 43 - H ARG 44 poor 18 92 20 - 2.9-4.5 Violated in 4 structures by 0.07 A. Peak 6533 from nnoeabs.peaks (1.89, 7.59, 125.96 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 44 + H ARG 44 OK 99 100 100 99 2.2-4.1 1269=76, 1.8/6532=71...(13) HG3 PRO 43 - H ARG 44 far 6 61 10 - 3.5-4.6 HB2 LEU 17 - H ARG 44 far 0 84 0 - 8.6-11.8 Violated in 8 structures by 0.12 A. Peak 6534 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.91: HG3 ARG 44 + H ARG 44 OK 79 100 80 98 2.1-4.6 2.9/6533=57, 1255/3.0=32...(17) * HG2 ARG 44 + H ARG 44 OK 59 100 60 98 1.9-4.7 2.9/6533=57, 1255/3.0=32...(18) Violated in 9 structures by 0.15 A. Peak 6535 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.91: * HG3 ARG 44 + H ARG 44 OK 79 100 80 98 2.1-4.6 2.9/6533=57, 1256/3.0=32...(17) HG2 ARG 44 + H ARG 44 OK 59 100 60 98 1.9-4.7 2.9/6533=57, 1256/3.0=32...(18) Violated in 9 structures by 0.15 A. Peak 6536 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + H ARG 44 OK 95 100 95 100 2.5-5.7 3.5/6533=79, 3.5/6532=79...(16) * HD2 ARG 44 + H ARG 44 OK 95 100 95 100 2.8-5.7 3.5/6533=79, 3.5/6532=79...(16) 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 2 assignments used, quality = 1.00: * HD3 ARG 44 + H ARG 44 OK 95 100 95 100 2.5-5.7 3.5/6533=79, 3.5/6532=79...(16) HD2 ARG 44 + H ARG 44 OK 95 100 95 100 2.8-5.7 3.5/6533=79, 3.5/6532=79...(16) 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 2.6-4.1 6540=100, 6542/6532=59...(11) Violated in 1 structures by 0.01 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 2.6-4.1 6538=85, 6532/6542=53...(11) H GLN 49 - H ALA 45 far 0 87 0 - 7.5-8.7 Violated in 1 structures by 0.02 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 3.3-3.6 3.6=100 HA TRP 80 - H ASN 85 far 0 36 0 - 7.2-7.9 HB2 PHE 79 - H ASN 85 far 0 30 0 - 9.7-10.9 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 = 0.99: * HB2 ARG 44 + H ALA 45 OK 99 100 100 99 1.9-3.4 4.1=71, 8293/2.9=60...(13) HB3 PRO 43 - H ALA 45 far 0 92 0 - 4.7-6.3 HB2 GLN 50 - H ALA 45 far 0 100 0 - 7.4-9.7 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 3 assignments used, quality = 1.00: * HB3 ARG 44 + H ALA 45 OK 100 100 100 100 2.2-4.3 4.1=100 HG3 PRO 43 - H ALA 45 far 0 61 0 - 5.4-7.4 HB2 GLN 89 - H ASN 85 far 0 26 0 - 8.6-11.9 Violated in 1 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 2 out of 3 assignments used, quality = 0.90: * HG2 ARG 44 + H ALA 45 OK 73 100 80 92 2.4-4.7 5.1/6540=29, 1255/3.6=29...(10) HG3 ARG 44 + H ALA 45 OK 64 100 70 91 2.4-5.1 5.1/6540=29, 1255/3.6=29...(9) HB3 LEU 83 - H ASN 85 far 0 32 0 - 5.0-6.0 Violated in 15 structures by 0.11 A. Peak 6545 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 2 out of 3 assignments used, quality = 0.90: HG2 ARG 44 + H ALA 45 OK 73 100 80 91 2.4-4.7 5.1/6540=29, 1256/3.6=29...(10) * HG3 ARG 44 + H ALA 45 OK 64 100 70 91 2.4-5.1 5.1/6540=29, 1256/3.6=29...(9) HB3 LEU 83 - H ASN 85 far 0 33 0 - 5.0-6.0 Violated in 15 structures by 0.11 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 4.3-6.0 3.5/6542=84, 1313=54...(8) HD2 ARG 44 + H ALA 45 OK 100 100 100 100 3.5-6.0 3.5/6542=84, 3.0/6544=49...(8) HB3 ASP 82 - H ASN 85 poor 18 24 95 80 4.9-6.1 3.0/10391=75...(5) HB3 HIS 111 - H ALA 45 far 0 91 0 - 8.1-35.9 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 2.8-2.9 3.0=100 HA GLN 89 - H ASN 85 far 0 35 0 - 7.2-9.6 HA LYS 88 - H ASN 85 far 0 33 0 - 7.7-8.6 HA GLN 19 - H ASN 85 far 0 32 0 - 9.0-13.1 HA TYR 39 - H ALA 45 far 0 98 0 - 9.9-11.5 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 3 assignments used, quality = 1.00: * QB ALA 45 + H ALA 45 OK 100 100 100 100 2.4-2.8 2.9=100 HG2 PRO 43 - H ALA 45 far 0 98 0 - 5.6-6.2 HB3 LEU 51 - H ALA 45 far 0 96 0 - 10.0-13.1 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): 1 out of 3 assignments used, quality = 0.99: * HA ALA 45 + H ASP 46 OK 99 100 100 99 2.1-3.1 1317=95, 2.1/6554=70, ~8298=19 HA ASP 65 - H ILE 67 far 0 46 0 - 4.3-4.9 HA ASN 68 - H ILE 67 far 0 79 0 - 5.1-5.3 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 2.2-3.5 1321=86, 2.1/6553=56...(6) HG2 PRO 43 - H ASP 46 far 0 98 0 - 5.8-10.0 HB3 LEU 51 - H ILE 67 far 0 72 0 - 8.3-11.3 HB3 LEU 51 - H ASP 46 far 0 96 0 - 9.1-11.6 HG3 LYS 58 - H ILE 67 far 0 79 0 - 9.7-13.1 Violated in 10 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 - 9.6-13.4 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 = 0.98: * HB2 ASP 46 + H ASP 46 OK 98 100 100 98 2.1-3.5 3.9=85, 1.8/6557=72...(4) HB3 ASP 53 - H ASP 46 far 0 91 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 6557 from nnoeabs.peaks (3.17, 8.51, 117.72 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ASP 46 + H ASP 46 OK 98 100 100 98 2.3-4.0 3.9=90, 1.8/6556=76...(5) HB2 TRP 42 - H ASP 46 far 5 100 5 - 2.9-7.0 HB3 TRP 42 - H ASP 46 far 5 100 5 - 3.9-8.7 HA LYS 52 - H ILE 67 far 0 74 0 - 6.8-8.2 Violated in 1 structures by 0.01 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 99 100 100 99 3.4-4.4 6561/3.0=71, 4.6=58...(8) H ARG 66 + H ILE 67 OK 60 60 100 100 2.4-2.6 6865=70, 6854/6849=39...(23) HE22 GLN 49 - H ASP 46 far 0 85 0 - 7.3-8.7 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 2 assignments used, quality = 1.00: * H ASP 46 + H ALA 47 OK 100 100 100 100 3.4-4.4 4.6=100 H THR 74 - H ALA 47 far 0 59 0 - 10.0-10.8 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 2.2-2.4 1326=91, 9274/2.9=40...(9) HA ASN 20 - H ALA 47 far 0 90 0 - 9.6-11.0 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 3.8-4.6 3.0/6561=78, 4.6=73...(10) HB2 TRP 42 + H ALA 47 OK 96 100 100 96 2.3-4.3 4.2/9263=49, 3.0/9290=40...(10) HB3 TRP 42 + H ALA 47 OK 84 100 90 94 1.9-5.4 4.2/9263=49, 3.0/9290=40...(9) 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 2.8-2.9 2.9=100 HA ALA 24 - H ALA 47 far 0 85 0 - 8.8-9.6 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 2.0-2.2 2.9=100 HB ILE 77 - H ALA 47 far 0 70 0 - 7.5-8.5 HB3 LYS 52 - H ALA 47 far 0 73 0 - 9.1-11.3 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 3.2-3.9 3.0/6569=79, 6574/1.7=76...(18) HA LEU 51 - HE21 GLN 49 far 0 97 0 - 8.4-9.8 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 4.8-4.9 4.5=100 HG3 GLN 50 - HE21 GLN 49 far 0 95 0 - 6.7-9.7 Violated in 20 structures by 0.14 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 3.4-3.5 6576/1.7=73, 1375/3.5=56...(14) HG3 GLU 54 - HE21 GLN 49 far 0 99 0 - 9.3-12.3 Violated in 20 structures by 0.10 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 3.6-3.8 3.5=77, 6577/1.7=72...(17) HG3 GLU 54 - HE21 GLN 49 far 0 63 0 - 9.3-12.3 Violated in 20 structures by 0.51 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 4.1-4.1 3.5=93, 1.8/6570=77...(17) HB2 ASP 53 - HE21 GLN 49 far 8 79 10 - 4.1-8.6 Violated in 20 structures by 0.68 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 - 8.1-9.7 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 2.3-3.4 3.0/6576=82, 6567/1.7=80...(17) HA LEU 51 - HE22 GLN 49 far 0 97 0 - 8.5-9.3 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 3.4-3.5 1.8/6576=96, 4.5=87...(15) HG3 GLN 50 - HE22 GLN 49 far 0 95 0 - 6.2-8.8 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 1.8-2.1 6569/1.7=69...(12) HG3 GLU 54 - HE22 GLN 49 far 0 99 0 - 9.9-11.3 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 2.6-2.9 1379=77, 6570/1.7=68...(16) HG3 GLU 54 - HE22 GLN 49 far 0 63 0 - 9.9-11.3 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 3.5-3.6 1387=85, 1.8/6577=73...(16) HB2 ASP 53 - HE22 GLN 49 far 0 79 0 - 4.9-7.5 Violated in 20 structures by 0.28 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 = 0.99: * HA ALA 47 + H GLN 50 OK 99 100 100 99 3.5-3.9 1340=56, 2.1/9395=45...(9) HA ALA 24 - H GLN 50 far 0 85 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 6582 from nnoeabs.peaks (3.46, 8.05, 116.44 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 49 + H GLN 50 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 51 - H GLN 50 far 0 97 0 - 5.2-5.4 HB2 SER 38 - H GLN 50 far 0 71 0 - 9.6-10.6 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 2.1-2.6 1.8/6584=59, 1364=48...(9) HG3 GLN 50 + H GLN 50 OK 94 95 100 100 1.9-3.9 1.8/6592=70, 1430=63...(14) 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 3.4-3.9 4.3=62, 1.8/1364=60...(7) HG3 GLU 54 - H GLN 50 far 0 99 0 - 7.0-8.0 Violated in 17 structures by 0.14 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 3.9-4.6 1.8/6586=85, 1375/4.3=62...(7) HG3 GLU 54 - H GLN 50 far 0 63 0 - 7.0-8.0 Violated in 11 structures by 0.11 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 2.5-3.9 1.8/6585=64, 2.9/6584=58...(9) HB2 ASP 53 - H GLN 50 far 4 79 5 - 4.6-6.0 Violated in 3 structures by 0.02 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 4 assignments used, quality = 1.00: * HB2 GLN 50 + H GLN 50 OK 100 100 100 100 2.3-3.6 4.0=68, 1.8/6591=66...(12) HB2 LEU 70 - H GLN 50 far 0 93 0 - 8.8-9.7 HB2 ARG 44 - H GLN 50 far 0 100 0 - 8.9-11.1 HB2 LEU 55 - H GLN 50 far 0 91 0 - 9.9-11.9 Violated in 18 structures by 0.04 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 2.3-3.6 4.0=84, 1.8/6590=80...(14) QG2 THR 37 - H GLN 50 far 0 71 0 - 7.6-8.3 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 2.1-3.4 1421=68, 1.8/1430=57...(13) HG2 GLU 56 - H GLN 50 far 0 100 0 - 9.0-10.8 HB2 PHE 41 - H GLN 50 far 0 100 0 - 9.2-10.7 Violated in 3 structures by 0.01 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 1.9-3.9 1.8/6592=70, 1430=66...(14) HB2 GLN 49 + H GLN 50 OK 92 95 100 97 2.1-2.6 1.8/6584=59, 1364=46...(9) 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 2.9-5.1 3.5/6592=81...(8) HZ3 TRP 42 - H GLN 50 far 0 96 0 - 7.0-9.9 HZ2 TRP 48 - H GLN 50 far 0 75 0 - 9.7-10.2 Violated in 18 structures by 0.14 A. Peak 6596 from nnoeabs.peaks (7.70, 8.05, 116.44 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + H GLN 50 OK 100 100 100 100 2.7-2.9 6617=100, 6619/6590=41...(11) 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 far 0 100 0 - 4.2-4.7 Violated in 20 structures by 1.78 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 3.4-5.7 6608/1.7=90, 1431/3.5=83...(6) HB3 SER 38 - HE21 GLN 50 far 0 100 0 - 7.7-11.1 Violated in 7 structures by 0.07 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 3.4-4.1 3.5=100 HB2 PHE 41 - HE21 GLN 50 far 0 100 0 - 5.9-12.0 Violated in 2 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 2.2-4.1 3.5=100 HB2 GLN 49 - HE21 GLN 50 far 0 95 0 - 5.5-8.1 HB2 TYR 39 - HE21 GLN 50 far 0 99 0 - 8.7-12.5 Violated in 9 structures by 0.06 A. Peak 6605 from nnoeabs.peaks (7.35, 6.37, 109.01 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 50 + HE21 GLN 50 OK 100 100 100 100 1.7-1.7 1.7=100 HZ3 TRP 42 - HE21 GLN 50 far 0 96 0 - 9.7-13.9 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 2.9-4.7 1396=99, 1431/6612=73...(6) HB3 SER 38 - HE22 GLN 50 far 0 100 0 - 7.9-11.8 Violated in 8 structures by 0.02 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 1.9-5.2 4.5=100 HB2 ARG 44 - HE22 GLN 50 far 5 100 5 - 6.3-11.5 HB3 PRO 43 - HE22 GLN 50 far 0 96 0 - 8.9-14.4 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 1.9-4.6 4.5=100 QG2 THR 37 - HE22 GLN 50 far 0 71 0 - 6.3-10.0 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 2.5-4.0 3.5=100 HB2 PHE 41 - HE22 GLN 50 far 0 100 0 - 7.4-11.4 Violated in 1 structures by 0.01 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 2.3-3.6 3.5=96, 1431/6608=33...(5) HB2 GLN 49 - HE22 GLN 50 far 5 95 5 - 3.9-7.2 HB2 TYR 39 - HE22 GLN 50 far 0 99 0 - 8.2-12.9 Violated in 2 structures by 0.01 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 - 8.2-14.7 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): 1 out of 3 assignments used, quality = 1.00: * HA ALA 47 + H LEU 51 OK 100 100 100 100 3.8-4.6 6581/6617=82...(9) HA ALA 24 - H LEU 51 far 4 85 5 - 6.0-7.2 HA SER 38 - H LEU 51 far 0 98 0 - 9.8-10.7 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 89 100 100 89 3.9-4.2 3.6/6617=50, 1439=35...(10) HB3 TRP 80 - H LYS 84 far 0 42 0 - 5.9-7.5 HB2 SER 38 - H LEU 51 far 0 71 0 - 8.8-9.7 HA ARG 66 - H LEU 51 far 0 100 0 - 9.5-10.3 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 = 0.99: * H GLN 50 + H LEU 51 OK 99 100 100 99 2.7-2.9 6596=94, 6590/6619=40...(11) H LYS 88 - H LYS 84 far 0 48 0 - 5.0-5.6 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 3.4-3.5 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 - 8.5-9.3 HA LEU 55 - H LEU 51 far 0 99 0 - 8.7-9.5 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 2.8-4.0 1.8/6620=70, 4.6=66...(9) HB2 LEU 70 - H LEU 51 far 0 93 0 - 6.9-8.1 HB2 LEU 55 - H LEU 51 far 0 91 0 - 7.5-9.7 HB2 ARG 66 - H LEU 51 far 0 65 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (1.03, 7.70, 120.84 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + H LEU 51 OK 100 100 100 100 2.8-4.2 1.8/6619=82, 4.6=77...(9) QG2 THR 37 - H LEU 51 far 0 71 0 - 5.7-6.3 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 86 97 100 88 3.9-4.2 3.6/6617=50, 1439=36...(10) HB3 TRP 80 - H LYS 84 far 0 48 0 - 5.9-7.5 HB2 SER 38 - H LEU 51 far 0 93 0 - 8.8-9.7 HA ARG 66 - H LEU 51 far 0 98 0 - 9.5-10.3 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 2.1-3.3 4.0=57, 1.8/6627=53...(19) HG LEU 51 + H LEU 51 OK 89 100 90 99 3.6-4.5 2.1/1474=47, 2.1/1482=43...(18) HG3 ARG 66 - H LEU 51 far 0 81 0 - 8.2-11.7 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 6 assignments used, quality = 1.00: * HB3 LEU 51 + H LEU 51 OK 100 100 100 100 2.0-3.5 4.0=66, 6640/6631=47...(22) HB3 LYS 84 + H LYS 84 OK 25 27 100 92 2.1-2.8 4.0=64, 1.8/6630=19...(16) HD3 LYS 88 - H LYS 84 far 0 25 0 - 6.1-9.0 HD2 LYS 88 - H LYS 84 far 0 25 0 - 6.2-9.1 QB ALA 45 - H LEU 51 far 0 96 0 - 6.5-7.5 HB ILE 77 - H LEU 51 far 0 88 0 - 9.9-10.8 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 4 assignments used, quality = 1.00: HB2 LEU 51 + H LEU 51 OK 99 100 100 99 2.1-3.3 4.0=57, 1.8/6627=53...(19) * HG LEU 51 + H LEU 51 OK 89 100 90 99 3.6-4.5 2.1/1474=47, 2.1/1482=43...(19) HG3 ARG 66 - H LEU 51 far 0 91 0 - 8.2-11.7 QD1 LEU 36 - H LEU 51 far 0 59 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (0.48, 7.70, 120.84 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + H LEU 51 OK 100 100 100 100 3.8-4.2 1474=86, 1475/2.9=60...(19) HB2 LYS 52 + H LEU 51 OK 70 100 75 94 4.4-6.3 4.0/6631=50...(12) HG12 ILE 77 - H LEU 51 far 0 88 0 - 8.6-9.5 QG2 VAL 14 - H LEU 51 far 0 85 0 - 8.9-10.3 Violated in 10 structures by 0.05 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 2.3-4.3 1482=74, 1483/2.9=69...(18) HB2 LYS 84 + H LYS 84 OK 40 41 100 98 2.3-3.6 4.0=78, 1.8/3227=42...(17) QG2 VAL 25 - H LEU 51 far 0 99 0 - 5.6-6.5 QD1 LEU 12 - H LEU 51 far 0 99 0 - 6.1-7.4 QG1 VAL 69 - H LEU 51 far 0 68 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 6631 from nnoeabs.peaks (8.09, 7.70, 120.84 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 52 + H LEU 51 OK 100 100 100 100 2.5-2.8 6637=97, 6640/4.0=38...(15) H ASN 87 - H LYS 84 far 0 49 0 - 4.4-5.0 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 3.7-4.7 6658=100, 6660/6631=81...(12) H TRP 48 + H LEU 51 OK 75 79 100 95 4.7-5.1 3.0/9404=66...(5) H ALA 73 - H LEU 51 far 0 100 0 - 9.0-10.0 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 LEU 51 + H LYS 52 OK 97 97 100 100 3.5-3.6 3.6=100 * HA GLN 49 + H LYS 52 OK 97 100 100 97 3.2-3.6 1354=47, 1356/6646=45...(13) HA ARG 66 - H LYS 52 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (8.05, 8.09, 121.12 ppm; 2.97 A): 0 out of 1 assignment used, quality = 0.00: ! H GLN 50 - H LYS 52 far 0 100 0 - 4.2-4.7 Violated in 20 structures by 1.60 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 2.5-2.8 6631=100, 4.0/6640=39...(15) H VAL 69 - H LYS 52 far 0 98 0 - 8.8-10.2 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 94 97 100 97 3.2-3.6 1354=46, 1356/6646=44...(13) HA ARG 66 - H LYS 52 far 0 98 0 - 7.5-8.6 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...(12) HG LEU 51 + H LYS 52 OK 89 100 90 99 2.4-5.0 2.1/6643=59, 3.0/6640=54...(13) HG3 ARG 66 - H LYS 52 far 0 81 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (1.48, 8.09, 121.12 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 51 + H LYS 52 OK 99 100 100 99 2.3-3.9 1465=60, 1485/6643=51...(14) QB ALA 45 - H LYS 52 far 0 96 0 - 8.5-9.6 HG3 LYS 58 - H LYS 52 far 0 94 0 - 9.5-12.5 Violated in 6 structures by 0.11 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...(12) * HG LEU 51 + H LYS 52 OK 89 100 90 99 2.4-5.0 2.1/6643=59, 3.0/6640=54...(14) HG3 ARG 66 - H LYS 52 far 0 91 0 - 5.9-9.2 QD1 LEU 36 - H LYS 52 far 0 59 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 6642 from nnoeabs.peaks (0.48, 8.09, 121.12 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 52 + H LYS 52 OK 99 100 100 100 2.1-3.6 1.8/6646=63, 4.0=46...(22) * QD2 LEU 51 + H LYS 52 OK 78 100 80 98 3.7-4.4 2.1/6643=46...(11) QG2 VAL 14 - H LYS 52 far 0 85 0 - 9.6-10.8 HG12 ILE 77 - H LYS 52 far 0 88 0 - 9.8-11.0 Violated in 4 structures by 0.04 A. Peak 6643 from nnoeabs.peaks (0.86, 8.09, 121.12 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + H LYS 52 OK 100 100 100 100 3.5-4.2 1485/6640=65...(12) QG2 VAL 25 - H LYS 52 far 0 99 0 - 5.5-6.3 QD1 LEU 12 - H LYS 52 far 0 99 0 - 6.4-7.6 QG1 VAL 69 - H LYS 52 far 0 68 0 - 7.5-8.7 Violated in 5 structures by 0.05 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 - 6.6-9.0 HB3 TRP 42 - H LYS 52 far 0 96 0 - 9.6-12.2 HB2 TRP 42 - H LYS 52 far 0 96 0 - 10.0-12.0 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 4 assignments used, quality = 1.00: * HB2 LYS 52 + H LYS 52 OK 100 100 100 100 2.1-3.6 1.8/6646=63, 4.0=46...(22) QD2 LEU 51 + H LYS 52 OK 78 100 80 98 3.7-4.4 2.1/6643=46...(11) QG2 VAL 14 - H LYS 52 far 0 79 0 - 9.6-10.8 HG12 ILE 77 - H LYS 52 far 0 82 0 - 9.8-11.0 Violated in 4 structures by 0.04 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 2.3-3.6 4.0=55, 2.9/6647=44...(17) HG LEU 70 - H LYS 52 far 0 73 0 - 4.8-6.2 QB ALA 47 - H LYS 52 far 0 73 0 - 6.0-7.1 HD3 LYS 58 - H LYS 52 far 0 70 0 - 9.9-12.0 Violated in 16 structures by 0.17 A. Peak 6647 from nnoeabs.peaks (0.79, 8.09, 121.12 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + H LYS 52 OK 100 100 100 100 1.9-3.7 1.8/6648=69, 2.9/6646=67...(18) QD1 ILE 23 - H LYS 52 far 3 59 5 - 4.6-6.3 QG2 VAL 69 - H LYS 52 far 0 97 0 - 5.0-6.4 HB3 LEU 55 - H LYS 52 far 0 87 0 - 6.2-7.8 QD1 ILE 67 - H LYS 52 far 0 99 0 - 6.6-8.1 QG2 ILE 23 - H LYS 52 far 0 99 0 - 7.6-9.1 QD2 LEU 36 - H LYS 52 far 0 100 0 - 7.6-8.5 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 4 assignments used, quality = 1.00: * HG3 LYS 52 + H LYS 52 OK 100 100 100 100 1.9-4.3 1.8/6647=80, 2.9/6646=72...(15) QG1 VAL 25 - H LYS 52 far 0 68 0 - 6.8-7.5 QG2 ILE 67 - H LYS 52 far 0 57 0 - 8.1-9.8 QG2 THR 74 - H LYS 52 far 0 90 0 - 9.2-10.4 Violated in 17 structures by 0.14 A. Peak 6649 from nnoeabs.peaks (1.24, 8.09, 121.12 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 52 + H LYS 52 OK 100 100 100 100 3.8-4.5 1.8/6650=86, 1550=78...(16) HG13 ILE 23 - H LYS 52 far 0 96 0 - 7.7-9.1 HG2 LYS 58 - H LYS 52 far 0 63 0 - 9.7-12.3 Violated in 12 structures by 0.04 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 3.4-4.1 1.8/6649=63, 3.4/6646=59...(15) HG3 ARG 66 - H LYS 52 far 0 84 0 - 5.9-9.2 HB2 LEU 12 - H LYS 52 far 0 88 0 - 9.1-10.7 QD1 LEU 36 - H LYS 52 far 0 99 0 - 9.5-10.0 Violated in 10 structures by 0.03 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 - 5.9-6.9 H ALA 73 - H LYS 52 far 0 100 0 - 8.6-9.8 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 3.8-4.1 6680/6660=66...(7) Violated in 19 structures by 0.17 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 99 100 100 99 3.8-4.4 1356/1527=42, 8317=41...(14) HA LEU 51 + H ASP 53 OK 90 97 95 98 4.1-5.0 3.6/6660=61...(10) HB3 TRP 80 - H ASP 18 far 0 83 0 - 8.4-10.9 HA ARG 66 - H ASP 53 far 0 100 0 - 8.5-9.7 Violated in 2 structures by 0.01 A. Peak 6657 from nnoeabs.peaks (3.70, 8.38, 117.91 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: * HA GLN 50 + H ASP 53 OK 99 100 100 99 3.6-4.0 1398=79, 1400/6672=52...(6) HA LEU 55 - H ASP 53 far 0 99 0 - 7.0-7.4 Violated in 0 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 = 0.99: * H LEU 51 + H ASP 53 OK 99 100 100 99 3.7-4.7 6631/6660=70...(12) HE3 TRP 16 - H ASP 18 far 0 86 0 - 6.3-8.9 Violated in 2 structures by 0.04 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 GLN 49 + H ASP 53 OK 96 97 100 99 3.8-4.4 1356/1527=41, 8317=40...(14) * HA LEU 51 + H ASP 53 OK 93 100 95 98 4.1-5.0 3.6/6660=61...(10) HB3 TRP 80 - H ASP 18 far 0 92 0 - 8.4-10.9 HA ARG 66 - H ASP 53 far 0 98 0 - 8.5-9.7 Violated in 2 structures by 0.01 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 - 7.4-30.1 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 - 6.6-8.2 HB3 ASP 46 - H ASP 53 far 0 97 0 - 6.7-9.2 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 3 assignments used, quality = 0.99: * HB2 LYS 52 + H ASP 53 OK 99 100 100 99 2.5-4.1 1.8/1527=57, 4.7=53...(12) QD2 LEU 15 - H ASP 18 far 6 62 10 - 4.6-6.0 QD2 LEU 51 - H ASP 53 far 0 100 0 - 5.8-6.5 Violated in 2 structures by 0.03 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 2.3-4.2 1.8/6662=67...(10) HG LEU 17 + H ASP 18 OK 73 88 100 83 3.1-4.4 446/3.6=33, 466/4.6=28...(7) HG LEU 70 - H ASP 53 far 0 73 0 - 6.8-8.4 HD3 LYS 84 - H ASP 18 far 0 75 0 - 7.6-13.4 QB ALA 47 - H ASP 53 far 0 73 0 - 7.6-8.4 HD3 LYS 58 - H ASP 53 far 0 70 0 - 8.9-10.9 HG3 LYS 84 - H ASP 18 far 0 80 0 - 9.1-13.3 Violated in 12 structures by 0.05 A. Peak 6664 from nnoeabs.peaks (0.79, 8.38, 117.91 ppm; 4.92 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 52 + H ASP 53 OK 100 100 100 100 2.0-5.0 4.8=100 HB3 LEU 55 - H ASP 53 far 0 87 0 - 6.0-7.7 QD1 ILE 23 - H ASP 53 far 0 59 0 - 6.5-8.1 QG2 VAL 69 - H ASP 53 far 0 97 0 - 6.6-8.0 QD2 LEU 109 - H ASP 18 far 0 49 0 - 6.8-24.5 QD1 ILE 67 - H ASP 53 far 0 99 0 - 7.7-9.0 QD2 LEU 36 - H ASP 53 far 0 100 0 - 7.9-8.9 QG2 ILE 90 - H ASP 18 far 0 88 0 - 9.3-12.4 QG2 ILE 23 - H ASP 53 far 0 99 0 - 9.5-10.9 QG2 ILE 23 - H ASP 18 far 0 89 0 - 9.8-10.9 Violated in 1 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 3.3-5.0 4.8=95, 2.9/6662=83...(10) QG1 VAL 25 - H ASP 53 far 0 68 0 - 7.6-8.8 HB2 LEU 15 - H ASP 18 far 0 84 0 - 7.7-9.5 QG1 VAL 14 - H ASP 18 far 0 90 0 - 8.2-8.8 QG1 VAL 76 - H ASP 18 far 0 92 0 - 9.5-10.4 QG2 ILE 67 - H ASP 53 far 0 57 0 - 9.6-11.1 Violated in 1 structures by 0.01 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 4.4-5.4 1571=100, 1.8/1560=78...(12) HG3 ARG 66 - H ASP 53 far 0 84 0 - 6.5-9.7 QD1 LEU 36 - H ASP 53 far 0 99 0 - 9.1-9.9 Violated in 2 structures by 0.06 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 - 6.3-34.2 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 3 assignments used, quality = 0.96: * HB2 ASP 53 + H ASP 53 OK 96 100 100 96 2.1-3.2 1.8/6672=70, 1603=65...(6) HG3 GLN 49 - H ASP 53 far 8 79 10 - 4.0-7.2 HB3 ASN 20 - H ASP 18 far 0 62 0 - 4.2-7.5 Violated in 1 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (2.56, 8.38, 117.91 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.95: * HB3 ASP 53 + H ASP 53 OK 95 100 100 95 2.1-3.2 1.8/6671=69, 1609=60...(4) HB2 ASP 46 - H ASP 53 far 0 91 0 - 6.6-9.3 Violated in 0 structures by 0.00 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 2.4-2.8 6680=100, 6681/3.0=47...(13) HE21 GLN 19 - H ASP 18 poor 7 91 25 32 3.1-6.5 10305/3.9=16...(5) HD21 ASN 20 - H ASP 18 far 0 92 0 - 4.7-8.0 HD21 ASN 108 - H ASP 18 far 0 92 0 - 7.6-29.8 Violated in 0 structures by 0.00 A. Peak 6674 from nnoeabs.peaks (8.44, 8.38, 117.91 ppm; 2.91 A): 0 out of 3 assignments used, quality = 0.00: ! H LEU 55 - H ASP 53 far 0 100 0 - 4.2-4.7 H ALA 22 - H ASP 18 far 0 86 0 - 6.9-8.1 H TRP 48 - H ASP 53 far 0 79 0 - 7.8-8.7 Violated in 20 structures by 1.51 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): 2 out of 4 assignments used, quality = 0.98: * HA GLN 50 + H GLU 54 OK 86 100 100 86 4.1-4.7 6657/6680=54...(3) HA LEU 83 + H LYS 84 OK 84 84 100 100 3.4-3.5 3.6=100 HA LEU 55 - H GLU 54 far 0 99 0 - 5.2-5.4 HB3 PHE 79 - H LYS 84 far 0 59 0 - 8.5-9.3 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 3.3-3.6 1447=99, 1448/6685=50...(12) HB3 TRP 80 - H LYS 84 far 0 88 0 - 5.9-7.5 HA GLN 49 - H GLU 54 far 0 97 0 - 6.1-6.6 HA ARG 66 - H GLU 54 far 0 98 0 - 8.1-9.1 HB2 SER 38 - H GLU 54 far 0 93 0 - 8.8-9.7 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 3.8-4.1 6654=100, 6660/6680=76...(7) H ASN 87 + H LYS 84 OK 77 89 100 87 4.4-5.0 10051/2.9=67...(5) 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 2.4-2.8 6673=83, 3.0/6681=44...(13) H TRP 48 - H GLU 54 far 0 79 0 - 9.2-9.8 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 0.07 A. Peak 6682 from nnoeabs.peaks (2.48, 7.64, 120.64 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ASP 53 + H GLU 54 OK 99 100 100 99 3.2-3.7 1.8/6683=74, 1607=70...(5) HG3 GLN 81 - H LYS 84 far 0 80 0 - 4.5-6.8 HG3 GLN 86 - H LYS 84 far 0 70 0 - 4.5-5.2 HG3 GLN 49 - H GLU 54 far 0 79 0 - 5.8-9.3 Violated in 15 structures by 0.08 A. Peak 6683 from nnoeabs.peaks (2.56, 7.64, 120.64 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASP 53 + H GLU 54 OK 98 100 100 98 2.9-3.6 1.8/6682=70, 1613=58...(5) HB2 ASP 46 - H GLU 54 far 0 91 0 - 8.3-10.9 Violated in 2 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 3.3-3.5 1.8/6686=70, 1624=50...(17) HB3 GLN 89 - H LYS 84 far 0 88 0 - 5.4-10.6 HG13 ILE 90 - H LYS 84 far 0 88 0 - 7.8-13.4 HB ILE 90 - H LYS 84 far 0 62 0 - 8.7-12.2 HB3 GLN 19 - H LYS 84 far 0 73 0 - 8.9-13.2 HB VAL 69 - H GLU 54 far 0 96 0 - 9.0-9.8 HB3 LEU 70 - H GLU 54 far 0 99 0 - 9.6-10.6 Violated in 20 structures by 0.39 A. Peak 6686 from nnoeabs.peaks (2.14, 7.64, 120.64 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 54 + H GLU 54 OK 99 100 100 99 2.1-2.2 1.8/6685=65, 1632=52...(15) HG12 ILE 90 - H LYS 84 far 0 87 0 - 7.0-13.5 HG2 GLU 110 - H GLU 54 far 0 90 0 - 9.7-35.4 Violated in 0 structures by 0.00 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...(12) HG2 GLU 56 - H GLU 54 far 0 61 0 - 5.0-6.4 HB2 GLN 81 - H LYS 84 far 0 86 0 - 5.3-6.0 Violated in 20 structures by 0.10 A. Peak 6688 from nnoeabs.peaks (2.26, 7.64, 120.64 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 54 + H GLU 54 OK 100 100 100 100 3.1-3.8 1646=91, 1.8/6687=74...(12) HG2 GLN 89 - H LYS 84 far 4 82 5 - 4.3-10.3 HB2 GLN 86 - H LYS 84 far 0 88 0 - 4.6-7.3 HG3 GLN 89 - H LYS 84 far 0 70 0 - 4.9-11.3 HG2 GLN 86 - H LYS 84 far 0 72 0 - 6.1-6.7 HB3 GLN 49 - H GLU 54 far 0 99 0 - 7.2-8.5 HG2 GLN 49 - H GLU 54 far 0 63 0 - 7.6-9.8 Violated in 2 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (8.44, 7.64, 120.64 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 55 + H GLU 54 OK 99 100 100 99 2.6-2.8 6696=81, 6698/6685=38...(14) H ASP 82 - H LYS 84 far 4 79 5 - 3.8-4.1 H TRP 48 - H GLU 54 far 0 79 0 - 9.2-9.8 H ASN 78 - H LYS 84 far 0 86 0 - 9.8-10.5 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 3.8-4.0 6713=80, 6715/6689=77...(10) Violated in 0 structures by 0.00 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 5 assignments used, quality = 1.00: * HA LEU 51 + H LEU 55 OK 100 100 100 100 4.0-4.8 6677/6689=92...(10) HA ARG 66 + H LEU 55 OK 46 98 50 95 6.0-6.7 9495/6706=50...(8) HB3 TRP 80 + H ASN 78 OK 41 99 45 93 5.2-7.6 2428/3.6=84...(4) HA GLN 49 - H LEU 55 far 0 97 0 - 7.8-8.4 HB2 SER 38 - H LEU 55 far 0 93 0 - 9.9-10.8 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 3.5-3.8 1501=100, 6711/6715=61...(8) HB3 TRP 42 - H ASN 78 far 0 93 0 - 8.6-10.5 HB3 PHE 99 - H ASN 78 far 0 67 0 - 9.2-11.3 HB2 TRP 42 - H ASN 78 far 0 93 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 6694 from nnoeabs.peaks (8.38, 8.44, 116.32 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.41: H ILE 77 + H ASN 78 OK 41 59 100 71 2.6-2.9 7100=35, 2438/3.9=19...(8) ! H ASP 53 - H LEU 55 far 0 100 0 - 4.2-4.7 H ALA 73 - H ASN 78 far 0 99 0 - 7.6-8.1 H TRP 48 - H ASN 78 far 0 76 0 - 8.3-9.4 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 = 0.98: * HA ASP 53 + H LEU 55 OK 98 100 100 98 4.5-4.8 6681/6689=80...(4) HA LYS 58 - H LEU 55 far 0 100 0 - 7.5-8.0 Violated in 20 structures by 0.31 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 2.6-2.8 6689=100, 6685/6698=44...(15) H LYS 84 - H ASN 78 far 0 88 0 - 9.8-10.5 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 94 95 100 99 3.4-4.0 2357=88, 2359/4.1=44...(11) 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 2.7-3.1 1630=99, 1.8/1638=67...(13) HB VAL 69 - H LEU 55 far 0 96 0 - 7.8-8.3 HB3 LEU 70 - H LEU 55 far 0 99 0 - 8.5-9.8 HB2 GLN 72 - H ASN 78 far 0 65 0 - 8.6-9.7 HB2 GLN 27 - H LEU 55 far 0 94 0 - 8.7-9.8 HB3 GLN 27 - H LEU 55 far 0 91 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6699 from nnoeabs.peaks (2.14, 8.44, 116.32 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + H LEU 55 OK 100 100 100 100 2.6-2.9 1638=100, 1.8/6698=84...(11) 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 2.8-2.9 3.0=100 HA GLN 50 - H LEU 55 far 0 99 0 - 6.7-7.3 HA GLU 63 - H LEU 55 far 0 70 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (1.60, 8.44, 116.32 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 55 + H LEU 55 OK 100 100 100 100 2.6-3.6 1.8/6704=64, 4.0=63...(15) HD2 LYS 58 + H LEU 55 OK 42 95 55 81 4.1-7.2 ~9565=25, ~9564=17...(16) HG13 ILE 77 - H ASN 78 poor 14 72 20 - 4.2-4.5 HB2 ARG 66 - H LEU 55 far 0 96 0 - 4.6-6.2 HG LEU 36 - H LEU 55 far 0 61 0 - 5.3-6.3 HB2 GLN 50 - H LEU 55 far 0 91 0 - 7.3-8.5 HB2 LEU 70 - H LEU 55 far 0 100 0 - 8.5-9.5 HG13 ILE 67 - H LEU 55 far 0 100 0 - 9.3-11.2 QB ALA 62 - H LEU 55 far 0 81 0 - 9.3-10.1 HB3 PRO 43 - H ASN 78 far 0 61 0 - 9.4-12.9 Violated in 1 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (0.77, 8.44, 116.32 ppm; 3.69 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 55 + H LEU 55 OK 100 100 100 100 2.7-3.6 4.0=79, 3.0/6705=65...(14) QD2 LEU 36 - H LEU 55 far 5 91 5 - 4.4-5.1 QG2 VAL 69 - H LEU 55 far 0 99 0 - 5.2-5.8 HG2 LYS 52 - H LEU 55 far 0 87 0 - 5.7-6.4 QG2 ILE 23 - H ASN 78 far 0 67 0 - 5.8-6.5 QD1 ILE 23 - H ASN 78 far 0 94 0 - 6.6-7.5 QD1 ILE 67 - H LEU 55 far 0 73 0 - 7.1-8.8 QD1 ILE 23 - H LEU 55 far 0 96 0 - 8.0-9.1 QG2 ILE 90 - H ASN 78 far 0 96 0 - 9.9-13.1 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 2.0-2.3 2.1/6706=58, 2.1/6707=57...(14) HB VAL 25 - H LEU 55 far 0 65 0 - 5.6-6.3 HB3 ARG 66 - H LEU 55 far 0 79 0 - 5.7-7.7 HB3 LEU 36 - H LEU 55 far 0 100 0 - 7.0-7.9 HB ILE 23 - H ASN 78 far 0 72 0 - 8.6-9.5 HG12 ILE 23 - H ASN 78 far 0 85 0 - 9.8-10.5 HG12 ILE 23 - H LEU 55 far 0 88 0 - 9.9-10.6 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 3.6-3.8 1687=73, 2.1/6705=72...(18) QD1 LEU 70 - H LEU 55 far 0 99 0 - 5.2-6.4 Violated in 20 structures by 0.25 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 2.2-3.2 1695=81, 2.1/6705=72...(21) QG2 ILE 61 - H LEU 55 far 0 100 0 - 4.6-6.0 QG2 VAL 76 - H ASN 78 far 0 61 0 - 5.2-5.9 QG1 VAL 21 - H ASN 78 far 0 87 0 - 5.6-6.5 HB2 LYS 58 - H LEU 55 far 0 92 0 - 6.2-7.8 Violated in 0 structures by 0.00 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 2.4-2.7 6715=100, 6719/6705=36...(15) H ILE 67 - H LEU 55 far 0 100 0 - 8.6-9.7 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 3 assignments used, quality = 1.00: * H ALA 57 + H LEU 55 OK 100 100 100 100 3.8-4.1 6731=100, 6733/6715=85...(13) H LYS 58 + H LEU 55 OK 70 73 100 96 4.9-5.3 3.7/9533=53, 9561/3.0=52...(8) H ILE 61 - H LEU 55 far 0 100 0 - 8.2-9.1 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 = 0.95: * HA LYS 52 + H GLU 56 OK 95 100 100 95 3.6-4.3 1501/6715=78...(7) HB3 HIS 59 - H GLU 56 far 0 79 0 - 9.4-11.1 HB2 HIS 59 - H GLU 56 far 0 82 0 - 9.6-10.8 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 3.3-3.8 1599=84, 6729/6733=57...(9) HB THR 8 + H SER 9 OK 46 47 100 97 3.8-4.3 4.2=76, 97/3.6=58...(6) HA LYS 58 - H GLU 56 far 0 100 0 - 7.1-7.2 HA VAL 6 - H SER 9 far 0 56 0 - 7.4-9.0 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 3.8-4.0 6690=100, 6689/6715=85...(10) 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 2.4-2.7 6708=97, 6705/6719=36...(15) H HIS 7 - H SER 9 far 0 36 0 - 6.3-7.4 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 3.5-3.5 3.6=100 HB2 SER 34 - H SER 9 far 0 35 0 - 7.3-8.7 HA GLU 63 - H GLU 56 far 0 70 0 - 7.6-9.0 HA GLN 50 - H GLU 56 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (1.60, 8.54, 118.78 ppm; 3.71 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 55 + H GLU 56 OK 99 100 100 99 2.5-3.9 3.0/6719=54, 4.6=51...(14) HB ILE 28 + H SER 9 OK 50 50 100 99 1.9-2.1 8704/2.9=57, 751=39...(15) HB2 ARG 66 + H GLU 56 OK 30 96 35 89 4.3-5.9 2041=21, ~9525=19...(17) HD2 LYS 58 - H GLU 56 poor 18 95 25 76 4.4-7.8 6751/9577=34...(12) QB ALA 62 - H SER 9 far 0 39 0 - 7.2-8.5 HG LEU 36 - H GLU 56 far 0 61 0 - 7.4-8.1 HG13 ILE 67 - H GLU 56 far 0 100 0 - 8.5-10.6 QB ALA 62 - H GLU 56 far 0 81 0 - 8.7-9.7 HB2 LEU 70 - H GLU 56 far 0 100 0 - 8.8-10.1 HB2 GLN 50 - H GLU 56 far 0 91 0 - 9.0-10.0 HB ILE 11 - H SER 9 far 0 40 0 - 9.2-9.7 HD3 LYS 31 - H SER 9 far 0 47 0 - 9.2-13.8 HD2 LYS 31 - H SER 9 far 0 47 0 - 9.9-13.6 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 = 1.00: * HB3 LEU 55 + H GLU 56 OK 99 100 100 99 2.6-4.0 6704/6715=59...(15) QG2 ILE 28 + H SER 9 OK 51 52 100 99 2.6-2.9 759=40, 2.1/751=35...(14) HG2 LYS 52 - H GLU 56 far 0 87 0 - 5.4-6.4 QG1 VAL 29 - H SER 9 far 0 49 0 - 5.8-6.2 QD2 LEU 36 - H GLU 56 far 0 91 0 - 6.1-6.6 QG2 VAL 69 - H GLU 56 far 0 99 0 - 6.2-6.7 QD1 ILE 11 - H SER 9 far 0 56 0 - 6.3-6.9 QD1 ILE 67 - H GLU 56 far 0 73 0 - 6.4-8.1 QD2 LEU 36 - H SER 9 far 0 46 0 - 6.9-8.2 QG2 VAL 69 - H SER 9 far 0 54 0 - 9.2-10.3 QD1 ILE 23 - H GLU 56 far 0 96 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 6719 from nnoeabs.peaks (1.74, 8.54, 118.78 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.99: * HG LEU 55 + H GLU 56 OK 99 100 100 99 3.7-4.0 6705/6715=67...(13) HB3 ARG 66 - H GLU 56 far 0 79 0 - 5.0-7.1 HB VAL 25 - H GLU 56 far 0 65 0 - 7.9-8.7 HB3 LEU 36 - H GLU 56 far 0 100 0 - 9.3-10.0 HB3 LEU 36 - H SER 9 far 0 56 0 - 9.6-10.5 Violated in 17 structures by 0.06 A. Peak 6720 from nnoeabs.peaks (0.43, 8.54, 118.78 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + H GLU 56 OK 100 100 100 100 4.3-4.7 2.1/6719=78...(16) QD1 LEU 70 - H GLU 56 far 15 99 15 - 5.0-6.2 QD1 LEU 55 - H SER 9 far 0 56 0 - 8.6-10.0 Violated in 20 structures by 0.47 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 4.2-4.6 2.1/6719=85, 4.7=82...(15) QG2 ILE 61 + H GLU 56 OK 61 100 70 88 3.9-5.9 1693/6720=32...(11) HB2 LYS 58 - H GLU 56 far 0 92 0 - 5.8-7.5 QG2 ILE 61 - H SER 9 far 0 55 0 - 7.0-9.3 QD2 LEU 55 - H SER 9 far 0 56 0 - 9.0-9.7 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 2.8-2.8 3.0=100 HA ILE 67 - H GLU 56 far 0 94 0 - 8.3-9.7 HB3 TRP 60 - H SER 9 far 0 36 0 - 9.2-10.7 HA TRP 48 - H GLU 56 far 0 65 0 - 9.9-10.7 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 3 assignments used, quality = 1.00: * HB2 GLU 56 + H GLU 56 OK 99 100 100 99 2.2-2.4 1.8/6724=61, 1711=49...(15) HG3 GLU 56 + H GLU 56 OK 95 96 100 98 3.0-3.7 1.8/6725=55, 1733=51...(14) HB3 LEU 70 - H GLU 56 far 0 68 0 - 8.7-10.1 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 2 assignments used, quality = 0.99: * HB3 GLU 56 + H GLU 56 OK 99 100 100 99 3.5-3.6 1719=65, 1.8/1711=52...(11) HB VAL 29 - H SER 9 far 0 48 0 - 6.4-7.1 Violated in 20 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 2.6-3.1 1726=82, 1.8/1733=62...(14) HG2 GLU 54 - H GLU 56 far 0 61 0 - 6.8-7.1 HG2 GLN 50 - H GLU 56 far 0 100 0 - 9.8-11.5 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 3.0-3.7 1.8/6725=55, 1733=53...(14) HB2 GLU 56 + H GLU 56 OK 95 96 100 98 2.2-2.4 1.8/6724=61, 1711=47...(16) Violated in 0 structures by 0.00 A. Peak 6727 from nnoeabs.peaks (6.98, 8.54, 118.78 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 57 + H GLU 56 OK 100 100 100 100 2.6-2.7 6733=100, 6740/9534=43...(15) H LYS 58 - H GLU 56 far 0 73 0 - 4.2-4.4 HD2 HIS 7 - H SER 9 far 0 45 0 - 5.5-9.8 H ILE 61 - H GLU 56 far 0 100 0 - 7.3-8.1 HZ3 TRP 48 - H GLU 56 far 0 59 0 - 9.5-11.2 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): 1 out of 2 assignments used, quality = 0.99: * HA ASP 53 + H ALA 57 OK 99 100 100 99 4.1-4.5 1599/6733=51...(9) HA LYS 58 - H ALA 57 far 0 100 0 - 5.0-5.2 Violated in 20 structures by 0.53 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 3.6-4.1 1621=88, 1744/6740=79...(9) Violated in 17 structures by 0.11 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 3.8-4.1 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 3.6-4.0 3.6/6733=76, 3.0/6731=68...(18) HA GLN 50 - H ALA 57 far 0 99 0 - 8.4-9.1 HA GLU 63 - H ALA 57 far 0 70 0 - 9.2-10.7 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 1 assignment used, quality = 1.00: * H GLU 56 + H ALA 57 OK 100 100 100 100 2.6-2.7 6727=98, 9534/6740=43...(15) 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 3.4-3.5 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): 1 out of 2 assignments used, quality = 0.99: * HB2 GLU 56 + H ALA 57 OK 99 100 100 99 2.9-3.3 1.8/6736=64, 1717=56...(10) HG3 GLU 56 - H ALA 57 far 0 96 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (1.83, 6.98, 118.03 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + H ALA 57 OK 100 100 100 100 3.5-3.9 1.8/6735=81, 1725=71...(8) Violated in 14 structures by 0.07 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 4.8-5.0 6725/6733=84...(9) HG2 GLU 54 - H ALA 57 far 0 61 0 - 6.9-7.3 Violated in 20 structures by 0.32 A. Peak 6738 from nnoeabs.peaks (1.90, 6.98, 118.03 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HB2 GLU 56 + H ALA 57 OK 95 96 100 99 2.9-3.3 1.8/6736=64, 1717=54...(10) ! HG3 GLU 56 - H ALA 57 far 0 100 0 - 4.9-5.1 Violated in 0 structures by 0.00 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 - 9.7-10.9 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 3 assignments used, quality = 0.92: * QB ALA 57 + H ALA 57 OK 92 100 100 92 2.0-2.1 1745=63, 1744/6730=23...(14) HG3 LYS 58 - H ALA 57 far 0 85 0 - 4.3-6.2 HG LEU 70 - H ALA 57 far 0 97 0 - 9.3-10.6 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 = 0.95: * HA ALA 57 + H LYS 58 OK 95 100 100 95 3.4-3.5 3.6=86, 2.1/6745=62, ~1754=12 HA ALA 62 - H LYS 58 far 0 93 0 - 8.8-9.6 Violated in 20 structures by 0.10 A. Peak 6745 from nnoeabs.peaks (1.44, 7.01, 118.78 ppm; 2.86 A): 2 out of 3 assignments used, quality = 0.96: * QB ALA 57 + H LYS 58 OK 94 100 100 94 2.6-3.0 1748=57, 2.1/6744=47...(13) HG3 LYS 58 + H LYS 58 OK 25 85 30 98 2.7-4.1 3.0/6748=41, 1.8/6749=40...(17) HB2 LEU 36 - H LYS 58 far 0 95 0 - 8.8-9.7 Violated in 4 structures by 0.01 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 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (0.35, 7.01, 118.78 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + H LYS 58 OK 100 100 100 100 2.8-3.7 1.8/6748=76, 3.7=74...(19) QG2 ILE 61 - H LYS 58 far 0 98 0 - 4.5-5.5 QD2 LEU 55 - H LYS 58 far 0 92 0 - 4.8-5.2 Violated in 14 structures by 0.19 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 1.8/6747=63, 3.7=61...(19) HB2 ARG 66 - H LYS 58 far 0 65 0 - 6.5-7.7 HG LEU 36 - H LYS 58 far 0 98 0 - 6.6-7.3 QB ALA 62 - H LYS 58 far 0 88 0 - 8.7-9.3 Violated in 6 structures by 0.13 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 1782=54, 3.0/6748=53...(22) HB ILE 61 + H LYS 58 OK 37 99 45 83 3.8-5.4 3.2/9545=38...(12) HG2 ARG 66 - H LYS 58 far 0 99 0 - 8.2-9.7 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 = 0.86: QB ALA 57 + H LYS 58 OK 80 85 100 93 2.6-3.0 3.7=50, 2.1/6744=50...(13) * HG3 LYS 58 + H LYS 58 OK 30 100 30 99 2.7-4.1 3.0/6748=44, 1.8/6749=43...(19) HB2 LEU 36 - H LYS 58 far 0 99 0 - 8.8-9.7 HB3 LEU 51 - H LYS 58 far 0 94 0 - 9.7-11.8 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 2.0-4.1 1807/6748=73...(24) HB2 LEU 55 - H LYS 58 far 0 95 0 - 4.8-5.5 HB2 ARG 66 - H LYS 58 far 0 73 0 - 6.5-7.7 Violated in 2 structures by 0.04 A. Peak 6752 from nnoeabs.peaks (1.36, 7.01, 118.78 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 58 + H LYS 58 OK 100 100 100 100 3.1-4.5 1.8/6751=79, 3.6/6748=59...(21) QB ALA 3 - H LYS 58 far 0 87 0 - 7.6-23.9 HB3 LYS 52 - H LYS 58 far 0 70 0 - 9.0-10.3 Violated in 11 structures by 0.20 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 3.5-5.2 3.0/6751=89, 3.0/6752=86...(18) Violated in 9 structures by 0.04 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 4.3-4.7 2.1/8386=95...(8) HA ALA 62 - H TRP 60 far 0 88 0 - 7.1-7.5 HB THR 5 - H TRP 60 far 0 92 0 - 9.0-17.0 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 - 9.7-10.9 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 - 9.7-10.9 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 - 6.9-7.4 HA SER 4 - H TRP 60 far 0 93 0 - 8.0-21.1 HA TRP 60 - H ASP 65 far 0 75 0 - 9.9-10.4 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 2.9-3.2 1871/3.0=78, 4.0=73...(8) HB3 ASN 68 - H ASP 65 far 0 42 0 - 4.8-5.1 HB2 ASN 68 - H ASP 65 far 0 42 0 - 6.2-6.7 HE3 LYS 58 - H TRP 60 far 0 65 0 - 7.0-7.9 HB2 ASN 71 - H ASP 65 far 0 61 0 - 9.1-11.5 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 3.6-3.7 4.0=87, 1.8/6781=80...(9) HA ILE 67 - H ASP 65 far 0 69 0 - 6.4-6.8 HA GLU 56 - H TRP 60 far 0 73 0 - 7.1-7.7 HA GLU 56 - H ASP 65 far 0 48 0 - 8.9-10.3 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 2.4-2.8 9579=71, 1873/3.0=40...(11) HZ3 TRP 60 - H TRP 60 far 0 84 0 - 6.4-6.7 HE21 GLN 27 - H TRP 60 far 0 92 0 - 7.6-11.4 HZ3 TRP 60 - H ASP 65 far 0 56 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (7.30, 6.88, 115.11 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: ! HE3 TRP 60 - H TRP 60 far 0 100 0 - 4.6-4.9 HZ PHE 10 - H TRP 60 far 0 92 0 - 6.1-7.0 HZ PHE 10 - H ASP 65 far 0 63 0 - 6.4-7.1 HE3 TRP 60 - H ASP 65 far 0 75 0 - 8.8-9.8 Violated in 20 structures by 1.05 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 1.9-2.3 6790=100, 6794/6783=34...(11) H LYS 58 - H TRP 60 far 0 61 0 - 5.0-5.2 H ALA 57 - H TRP 60 far 0 100 0 - 7.3-7.6 HD2 HIS 7 - H ASP 65 far 0 67 0 - 7.3-14.4 H ILE 61 - H ASP 65 far 0 75 0 - 8.3-8.7 HE21 GLN 72 - H ASP 65 far 0 68 0 - 9.5-12.9 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 1.9-2.3 6788=93, 6783/6794=32...(12) 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 - 6.9-8.2 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 4.1-4.3 4.3=100 HA GLU 56 - H ILE 61 far 0 73 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (7.19, 6.97, 123.95 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + H ILE 61 OK 100 100 100 100 4.2-4.8 6783/6790=73, 9578=58...(13) HZ3 TRP 60 - H ILE 61 far 0 84 0 - 5.4-6.3 HE21 GLN 27 - H ILE 61 far 0 92 0 - 7.7-11.7 Violated in 20 structures by 0.33 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 4.0-4.7 1874/3.6=60, 1884/4.3=49...(15) HZ PHE 10 + H ILE 61 OK 54 92 70 84 4.7-5.4 9639/6804=34...(8) Violated in 1 structures by 0.01 A. Peak 6799 from nnoeabs.peaks (3.90, 6.97, 123.95 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 61 + H ILE 61 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 SER 4 - H ILE 61 far 0 71 0 - 9.7-21.6 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 2.2-2.8 1907=49, 1913/6804=41...(14) HG2 LYS 58 - H ILE 61 far 0 99 0 - 4.9-6.2 HG2 ARG 66 - H ILE 61 far 0 94 0 - 8.0-9.6 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 99 100 100 99 3.4-3.8 2.1/6800=69...(16) HB2 LYS 58 + H ILE 61 OK 80 98 100 82 2.3-3.7 1.8/9618=47...(11) QD2 LEU 55 - H ILE 61 far 0 100 0 - 6.2-7.0 Violated in 9 structures by 0.04 A. Peak 6802 from nnoeabs.peaks (0.04, 6.97, 123.95 ppm; 3.05 A): 2 out of 2 assignments used, quality = 0.92: * HG12 ILE 61 + H ILE 61 OK 78 100 80 98 1.8-4.6 2.1/6804=62, 3.0/6800=49...(15) HG13 ILE 61 + H ILE 61 OK 64 100 65 98 3.4-4.3 2.1/6804=62, 3.0/6800=49...(15) Violated in 11 structures by 0.23 A. Peak 6803 from nnoeabs.peaks (0.03, 6.97, 123.95 ppm; 3.05 A): 2 out of 2 assignments used, quality = 0.92: HG12 ILE 61 + H ILE 61 OK 78 100 80 98 1.8-4.6 2.1/6804=62, 3.0/6800=49...(15) * HG13 ILE 61 + H ILE 61 OK 64 100 65 98 3.4-4.3 2.1/6804=62, 3.0/6800=49...(15) Violated in 11 structures by 0.23 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 2.1-3.5 1913/6800=47...(18) Violated in 10 structures by 0.07 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...(13) Violated in 20 structures by 0.46 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...(13) HD2 HIS 7 - H ALA 62 far 0 96 0 - 7.5-13.2 H LYS 58 - H ALA 62 far 0 61 0 - 7.8-8.3 H ALA 57 - H ALA 62 far 0 100 0 - 8.9-9.8 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...(17) Violated in 2 structures by 0.00 A. Peak 6809 from nnoeabs.peaks (1.27, 9.34, 132.16 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 61 + H ALA 62 OK 100 100 100 100 2.5-4.2 2.1/6810=93, 4.4=87...(19) HG2 ARG 66 - H ALA 62 far 0 94 0 - 5.1-7.6 HG2 LYS 58 - H ALA 62 far 0 99 0 - 7.6-9.3 HG12 ILE 67 - H ALA 62 far 0 85 0 - 8.1-9.5 HG12 ILE 28 - H ALA 62 far 0 100 0 - 9.9-11.6 Violated in 5 structures by 0.01 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 1.7-2.3 1922=83, 1902/6808=53...(20) HB2 LYS 58 - H ALA 62 far 0 98 0 - 5.7-7.4 QD2 LEU 55 - H ALA 62 far 0 100 0 - 6.0-7.1 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 = 0.79: HG13 ILE 61 + H ALA 62 OK 70 100 70 99 3.5-4.9 2.1/6813=66, 3.2/6810=66...(16) * HG12 ILE 61 + H ALA 62 OK 30 100 30 99 3.4-5.1 2.1/6813=66, 3.2/6810=66...(16) Violated in 10 structures by 0.20 A. Peak 6812 from nnoeabs.peaks (0.03, 9.34, 132.16 ppm; 3.78 A): 2 out of 2 assignments used, quality = 0.79: * HG13 ILE 61 + H ALA 62 OK 70 100 70 99 3.5-4.9 2.1/6813=66, 3.2/6810=66...(16) HG12 ILE 61 + H ALA 62 OK 30 100 30 99 3.4-5.1 2.1/6813=66, 3.2/6810=66...(16) Violated in 10 structures by 0.20 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...(17) Violated in 9 structures by 0.16 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 - 7.1-8.1 HB THR 5 - H ALA 62 far 0 100 0 - 8.8-15.0 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 = 0.98: * QB ALA 62 + H ALA 62 OK 98 100 100 98 2.2-2.6 1951=93, 8389/6808=33...(10) HB2 ARG 66 - H ALA 62 far 0 98 0 - 4.4-6.7 HB2 LEU 55 - H ALA 62 far 0 81 0 - 5.1-7.5 HB3 LYS 58 - H ALA 62 far 0 88 0 - 6.1-7.2 HG13 ILE 67 - H ALA 62 far 0 90 0 - 6.7-7.9 HG LEU 36 - H ALA 62 far 0 99 0 - 9.1-9.9 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 4.4-4.6 4.6=94, 6820/6815=93...(8) Violated in 11 structures by 0.02 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 4.4-4.6 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 2.2-2.4 1950=81, 2.1/6820=55...(9) HA HIS 59 - H GLU 63 far 0 88 0 - 8.4-9.3 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 2.5-3.0 1954=91, 2.1/6819=66...(12) HG13 ILE 67 - H GLU 63 far 0 90 0 - 5.3-5.6 HB2 ARG 66 - H GLU 63 far 0 98 0 - 5.8-7.3 HB2 LEU 55 - H GLU 63 far 0 81 0 - 7.9-9.0 HB3 LYS 58 - H GLU 63 far 0 88 0 - 9.2-10.4 Violated in 0 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 - 9.4-10.4 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 2.4-2.6 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 1 assignment used, quality = 0.99: * HB3 GLU 63 + H GLU 63 OK 99 100 100 99 2.4-2.6 1.8/6822=72...(12) 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 2.9-3.1 6829=100, 10459/6820=51...(11) Violated in 0 structures by 0.00 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 2.9-3.1 6826=72, 6820/10459=41...(11) Violated in 20 structures by 0.17 A. Peak 6830 from nnoeabs.peaks (3.67, 8.85, 117.44 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 63 + H ALA 64 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 9 - H ALA 64 far 0 85 0 - 9.9-12.4 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 3.6-3.7 1971=78, 1.8/6832=77...(17) Violated in 20 structures by 0.35 A. Peak 6832 from nnoeabs.peaks (1.94, 8.85, 117.44 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 63 + H ALA 64 OK 99 100 100 99 2.1-2.2 1.8/6831=61, 1978=50...(16) HB3 LEU 70 - H ALA 64 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + H ALA 64 OK 100 100 100 100 3.0-3.4 1985=58, 3.0/6832=52...(18) HG3 GLU 63 - H ALA 64 far 5 100 5 - 3.9-4.4 Violated in 8 structures by 0.04 A. Peak 6834 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + H ALA 64 OK 100 100 100 100 3.0-3.4 1992=58, 3.0/6832=52...(18) ! HG3 GLU 63 - H ALA 64 far 5 100 5 - 3.9-4.4 Violated in 8 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 = 0.99: * HA ALA 64 + H ALA 64 OK 99 100 100 99 2.7-2.8 3.0=86, 2.1/6836=69...(12) Violated in 1 structures by 0.00 A. Peak 6836 from nnoeabs.peaks (1.38, 8.85, 117.44 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 64 + H ALA 64 OK 99 100 100 99 2.0-2.2 1999=81, 2.1/6835=43...(14) 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 2.6-2.9 6842=96, 6844/6836=60...(11) 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 4.2-4.7 6852=100, 6848/6837=85...(12) Violated in 20 structures by 0.25 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 - 9.0-9.7 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 3.9-4.4 3.6/6837=87, 9668=84...(12) HA LEU 55 - H TRP 60 far 0 45 0 - 6.6-7.1 HB3 SER 9 - H ASP 65 far 0 85 0 - 7.8-10.1 HB2 SER 9 - H ASP 65 far 0 82 0 - 8.8-10.4 HA LEU 55 - H ASP 65 far 0 70 0 - 9.2-10.2 HA GLU 63 - H TRP 60 far 0 75 0 - 9.5-10.4 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 2.6-2.9 6837=100, 6836/6844=61...(10) 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 3 assignments used, quality = 0.98: * QB ALA 64 + H ASP 65 OK 98 100 100 98 2.6-3.0 2002=73, 6836/6837=51...(9) QB ALA 3 - H TRP 60 far 0 72 0 - 4.3-20.5 HD3 LYS 58 - H TRP 60 far 0 69 0 - 5.2-5.8 Violated in 17 structures by 0.09 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 - 6.9-7.4 HA TRP 60 - H ASP 65 far 0 63 0 - 9.9-10.4 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 3.2-3.5 1.8/6847=74, 2011=70...(6) HB2 ASP 65 - H TRP 60 far 0 75 0 - 8.7-10.0 Violated in 18 structures by 0.19 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 - 8.0-8.7 HB3 ASP 65 - H TRP 60 far 0 75 0 - 8.9-9.3 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 2.4-2.6 6854=87, 6857/6847=32...(11) H ARG 66 - H TRP 60 far 0 75 0 - 9.6-10.1 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 3.6-3.9 6870=81, 6865/6848=77...(9) H GLU 56 - H TRP 60 far 0 74 0 - 8.5-8.8 H SER 9 - H ASP 65 far 0 71 0 - 9.4-10.7 H GLU 56 - H ASP 65 far 0 100 0 - 9.6-11.1 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 3.3-3.6 1962=95, 1964/6860=60...(19) HA LEU 55 - H ARG 66 far 0 70 0 - 7.2-8.2 HB3 SER 9 - H ARG 66 far 0 85 0 - 8.7-10.7 HB2 SER 9 - H ARG 66 far 0 82 0 - 9.3-10.9 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 4.2-4.7 6838=93, 6837/6848=82...(12) Violated in 20 structures by 0.34 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 4.3-4.8 2.1/9725=94, 3.6/6848=92...(11) 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 2.4-2.6 6848=100, 6847/6857=36...(11) H TRP 60 - H ARG 66 far 0 100 0 - 9.6-10.1 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 - 6.7-7.0 HA ILE 11 - H ARG 66 far 0 88 0 - 9.6-10.5 HA TRP 60 - H ARG 66 far 0 63 0 - 9.9-10.4 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 2.9-4.0 1.8/6857=80, 2015=79...(6) Violated in 2 structures by 0.02 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 2.8-3.1 6847/6848=67...(9) HB3 PHE 10 - H ARG 66 far 0 100 0 - 6.9-7.5 HG3 GLN 72 - H ARG 66 far 0 93 0 - 9.4-10.2 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 1 assignment used, quality = 1.00: * HA ARG 66 + H ARG 66 OK 100 100 100 100 2.8-2.9 3.0=100 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 = 0.98: * HB2 ARG 66 + H ARG 66 OK 96 100 100 96 2.9-3.6 1.8/6860=63, 2033=53...(13) HG13 ILE 67 + H ARG 66 OK 37 99 40 93 3.9-4.1 6874/6865=44, 9737=27...(14) QB ALA 62 + H ARG 66 OK 28 98 30 97 3.7-4.2 8386/6848=51, 9646=46...(9) HB2 LEU 55 - H ARG 66 far 0 96 0 - 4.9-6.3 HB2 LEU 70 - H ARG 66 far 0 95 0 - 8.2-9.1 HB3 LYS 58 - H ARG 66 far 0 65 0 - 8.2-9.8 HD2 LYS 58 - H ARG 66 far 0 73 0 - 8.7-11.5 HG LEU 36 - H ARG 66 far 0 88 0 - 9.8-10.8 Violated in 17 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 2.1-2.4 2043=65, 1.8/2033=55...(13) HG LEU 55 - H ARG 66 far 0 79 0 - 6.4-7.6 HB VAL 25 - H ARG 66 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 6861 from nnoeabs.peaks (1.29, 7.83, 120.22 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + H ARG 66 OK 100 100 100 100 2.6-4.3 2.9/6860=72, 2052=69...(14) HB ILE 61 - H ARG 66 far 0 94 0 - 4.9-6.5 HG2 LYS 58 - H ARG 66 far 0 99 0 - 9.2-11.6 Violated in 6 structures by 0.05 A. Peak 6862 from nnoeabs.peaks (1.13, 7.83, 120.22 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 66 + H ARG 66 OK 100 100 100 100 2.6-4.6 1.8/6861=85, 2.9/6860=81...(13) HG LEU 51 - H ARG 66 far 0 91 0 - 7.9-10.4 QD1 LEU 36 - H ARG 66 far 0 94 0 - 8.3-9.1 QG2 THR 5 - H ARG 66 far 0 100 0 - 9.2-15.2 Violated in 3 structures by 0.03 A. Peak 6865 from nnoeabs.peaks (8.54, 7.83, 120.22 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 67 + H ARG 66 OK 100 100 100 100 2.4-2.6 6872=57, 6875/6860=44...(23) H GLU 56 - H ARG 66 far 0 100 0 - 7.3-8.7 H ILE 28 - H ARG 66 far 0 91 0 - 10.0-10.5 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 3.4-4.1 10457=98, 1964/6875=79...(16) HA GLN 50 - H ASP 46 far 0 61 0 - 6.5-8.3 HA LEU 55 - H ILE 67 far 0 70 0 - 8.5-9.6 HB3 SER 9 - H ILE 67 far 0 85 0 - 9.8-12.3 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 3.3-3.9 1997=100, 1998/6881=73...(13) 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 3 assignments used, quality = 1.00: * H ASP 65 + H ILE 67 OK 100 100 100 100 3.6-3.9 6849=100, 6848/6865=84...(9) QD PHE 41 - H ASP 46 far 0 68 0 - 7.0-9.2 HH2 TRP 80 - H ASP 46 far 0 79 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (4.55, 8.54, 117.57 ppm; 4.16 A): 2 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...(7) HA ALA 45 + H ASP 46 OK 46 46 100 100 2.1-3.1 3.6=100 HA ASN 68 - H ILE 67 far 0 61 0 - 5.1-5.3 HA ILE 11 - H ILE 67 far 0 88 0 - 10.0-10.8 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 2.4-2.6 6865=100, 6860/6875=49...(23) H ALA 47 + H ASP 46 OK 52 60 95 91 3.4-4.4 6561/3.0=50, 4.6=42...(8) HE22 GLN 49 - H ASP 46 far 0 79 0 - 7.3-8.7 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 3 assignments used, quality = 1.00: * HA ARG 66 + H ILE 67 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLN 49 - H ASP 46 far 0 79 0 - 7.4-8.3 HA LEU 51 - H ASP 46 far 0 75 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (1.59, 8.54, 117.57 ppm; 3.04 A): 1 out of 10 assignments used, quality = 0.99: HG13 ILE 67 + H ILE 67 OK 99 99 100 100 2.1-2.4 2124=84, 1.8/2116=60...(22) ! HB2 ARG 66 - H ILE 67 far 5 100 5 - 3.9-4.3 HB2 ARG 44 - H ASP 46 far 0 51 0 - 4.2-7.0 QB ALA 62 - H ILE 67 far 0 98 0 - 5.4-5.7 HB2 GLN 50 - H ASP 46 far 0 45 0 - 5.4-7.8 HG3 ARG 44 - H ASP 46 far 0 70 0 - 5.8-8.9 HG2 ARG 44 - H ASP 46 far 0 72 0 - 6.0-8.6 HB2 LEU 55 - H ILE 67 far 0 96 0 - 6.1-7.2 HB2 LEU 70 - H ILE 67 far 0 95 0 - 6.5-7.1 HB3 LYS 58 - H ILE 67 far 0 65 0 - 9.8-11.9 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 = 0.98: * HB3 ARG 66 + H ILE 67 OK 98 100 100 98 2.9-3.7 2051=64, 6860/6865=54...(14) HG LEU 55 - H ILE 67 far 0 79 0 - 7.1-8.3 HG12 ILE 23 - H ASP 46 far 0 78 0 - 8.9-9.8 HB VAL 25 - H ILE 67 far 0 100 0 - 9.8-10.4 Violated in 13 structures by 0.07 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 2.2-3.8 2060=83, 11166/2132=74...(15) HB ILE 61 - H ILE 67 far 0 94 0 - 6.7-8.6 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 7 assignments used, quality = 1.00: * HG3 ARG 66 + H ILE 67 OK 100 100 100 100 1.9-4.5 1.8/6876=96, 2.9/6875=92...(16) HG LEU 51 - H ILE 67 far 0 91 0 - 7.6-10.0 HB2 LEU 51 - H ASP 46 far 0 57 0 - 9.0-10.9 HD3 LYS 52 - H ILE 67 far 0 84 0 - 9.2-10.3 HB2 LEU 51 - H ILE 67 far 0 81 0 - 9.7-11.5 QD1 LEU 36 - H ILE 67 far 0 94 0 - 9.7-10.6 HD3 LYS 52 - H ASP 46 far 0 60 0 - 9.9-10.7 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 2.8-2.9 3.0=100 HD2 PRO 43 - H ASP 46 far 0 48 0 - 6.3-9.9 HA GLU 56 - H ILE 67 far 0 94 0 - 7.8-9.3 HA TRP 48 - H ASP 46 far 0 70 0 - 8.3-9.0 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 2.5-2.5 2100=84, 2.1/6882=54...(22) HB3 GLU 56 - H ILE 67 far 0 91 0 - 9.6-11.1 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 3.8-3.8 2108=98, 2.1/6881=72...(21) QG1 VAL 69 - H ILE 67 far 0 99 0 - 5.1-5.4 HG3 LYS 52 - H ILE 67 far 0 57 0 - 7.4-9.5 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 3.5-3.8 2116=100, 1.8/6884=80...(20) HB ILE 61 - H ILE 67 far 0 85 0 - 6.7-8.6 HG13 ILE 23 - H ASP 46 far 0 69 0 - 8.0-9.4 HD2 LYS 52 - H ASP 46 far 0 79 0 - 9.1-11.0 HD2 LYS 52 - H ILE 67 far 0 100 0 - 9.8-11.4 Violated in 20 structures by 0.30 A. Peak 6884 from nnoeabs.peaks (1.60, 8.54, 117.57 ppm; 3.04 A): 1 out of 9 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...(22) HB2 ARG 66 - H ILE 67 far 5 99 5 - 3.9-4.3 HB2 ARG 44 - H ASP 46 far 0 64 0 - 4.2-7.0 QB ALA 62 - H ILE 67 far 0 90 0 - 5.4-5.7 HB2 GLN 50 - H ASP 46 far 0 59 0 - 5.4-7.8 HG3 ARG 44 - H ASP 46 far 0 59 0 - 5.8-8.9 HG2 ARG 44 - H ASP 46 far 0 61 0 - 6.0-8.6 HB2 LEU 55 - H ILE 67 far 0 100 0 - 6.1-7.2 HB2 LEU 70 - H ILE 67 far 0 99 0 - 6.5-7.1 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 2.5-3.5 2132=100, 2.1/6874=78...(26) QG2 VAL 69 + H ILE 67 OK 79 90 95 93 3.7-4.5 8455/3.6=40...(14) HB3 LEU 55 - H ILE 67 far 0 73 0 - 6.2-7.3 HG2 LYS 52 - H ILE 67 far 0 99 0 - 7.4-10.5 QD2 LEU 36 - H ILE 67 far 0 99 0 - 7.9-8.4 QG2 ILE 23 - H ASP 46 far 0 79 0 - 8.6-9.9 QG2 VAL 6 - H ILE 67 far 0 63 0 - 9.2-14.3 QD1 LEU 17 - H ASP 46 far 0 46 0 - 9.6-12.4 HG2 LYS 52 - H ASP 46 far 0 78 0 - 9.7-12.3 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 2.5-2.8 6893=100, 6895/6881=59...(14) H ARG 44 - H ASP 46 far 4 79 5 - 4.0-7.5 H GLN 49 - H ASP 46 far 0 63 0 - 5.5-6.3 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 4.2-4.7 6922=100, 6905/6893=92...(10) H LEU 51 - H ASP 46 far 0 75 0 - 7.4-8.4 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 3.5-3.7 9696=100, 1998/6895=78...(8) Violated in 0 structures by 0.00 A. Peak 6890 from nnoeabs.peaks (4.55, 7.59, 117.20 ppm; 3.25 A): 2 out of 3 assignments used, quality = 0.96: * HA ASP 65 + H ASN 68 OK 88 100 100 88 3.7-4.0 3.6/6891=34, 2008=31...(9) 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 - 8.2-9.5 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 = 0.98: * H ARG 66 + H ASN 68 OK 98 100 100 98 3.9-4.3 6865/6893=69...(9) Violated in 17 structures by 0.12 A. Peak 6893 from nnoeabs.peaks (8.54, 7.59, 117.20 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + H ASN 68 OK 100 100 100 100 2.5-2.8 6886=76, 6881/6895=49...(14) 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, 2.1/6896=65...(13) Violated in 0 structures by 0.00 A. Peak 6896 from nnoeabs.peaks (0.90, 7.59, 117.20 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + H ASN 68 OK 100 100 100 100 3.3-3.5 2115=72, 2.1/6895=62...(13) QG1 VAL 69 - H ASN 68 far 0 99 0 - 4.2-4.5 HG3 LYS 52 - H ASN 68 far 0 57 0 - 8.5-11.3 Violated in 20 structures by 0.24 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...(11) HB ILE 61 - H ASN 68 far 0 85 0 - 8.6-10.6 HG12 ILE 28 - H ASN 68 far 0 90 0 - 9.9-12.7 Violated in 20 structures by 0.30 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 4.1-4.3 2131=72, 3.0/6895=69...(11) HB2 ARG 66 - H ASN 68 far 0 99 0 - 5.7-6.3 QB ALA 62 - H ASN 68 far 0 90 0 - 6.3-6.6 HB2 LEU 70 - H ASN 68 far 0 99 0 - 6.7-7.0 HB2 LEU 55 - H ASN 68 far 0 100 0 - 7.9-9.0 Violated in 20 structures by 0.40 A. Peak 6899 from nnoeabs.peaks (0.80, 7.59, 117.20 ppm; 3.92 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 67 + H ASN 68 OK 100 100 100 100 4.3-4.8 2135/6896=82, 2139=81...(10) QG2 VAL 69 + H ASN 68 OK 88 90 100 99 3.6-4.2 2182/6905=62...(10) HB3 LEU 55 - H ASN 68 far 0 73 0 - 7.8-9.0 QD2 LEU 36 - H ASN 68 far 0 99 0 - 8.4-9.2 HG2 LYS 52 - H ASN 68 far 0 99 0 - 8.8-12.0 QG2 VAL 102 - H ASN 68 far 0 61 0 - 9.2-10.8 QG2 VAL 6 - H ASN 68 far 0 63 0 - 9.9-14.4 Violated in 1 structures by 0.00 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 39 61 85 74 3.7-4.0 3.6/6891=29, 2140=21...(10) 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 95 100 100 95 2.1-2.1 2159=43, 6927/6905=33...(18) * HB2 ASN 68 + H ASN 68 OK 89 100 100 89 3.1-3.2 2151=41, 1.8/2151=29...(14) Violated in 0 structures by 0.00 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 95 100 100 95 2.1-2.1 2159=43, 6927/6905=33...(18) HB2 ASN 68 + H ASN 68 OK 89 100 100 89 3.1-3.2 2151=41, 1.8/2151=29...(14) Violated in 0 structures by 0.00 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 3.4-3.6 6914=100, 1.7/6908=74...(11) 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 = 0.88: * H VAL 69 + H ASN 68 OK 88 100 100 88 2.8-3.0 6926/3.8=37...(9) Violated in 0 structures by 0.00 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 4.0-4.2 6939=100, 6941/6905=88...(9) H PHE 10 - H ASN 68 far 0 100 0 - 7.5-8.8 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 4.9-5.0 6914/1.7=86, 9778=77...(11) H GLN 86 - HE21 GLN 81 far 0 27 0 - 6.3-8.9 HE21 GLN 19 - HE21 GLN 81 far 0 24 0 - 9.2-16.2 H ARG 44 - HE21 GLN 81 far 0 48 0 - 9.2-12.7 Violated in 20 structures by 0.48 A. Peak 6909 from nnoeabs.peaks (4.51, 7.05, 114.06 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.97: * HA ASN 68 + HD21 ASN 68 OK 95 100 95 100 5.0-5.1 4.4=82, 3.0/6911=80...(13) HA ASP 65 + HD21 ASN 68 OK 47 61 100 77 4.2-4.8 10463/1.7=31...(7) HA GLN 19 - HE21 GLN 81 far 0 45 0 - 6.4-13.0 HA GLN 89 - HE21 GLN 81 far 0 48 0 - 8.4-12.8 Violated in 10 structures by 0.04 A. Peak 6910 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.98: HB3 ASN 68 + HD21 ASN 68 OK 98 100 100 98 3.5-3.5 3.5=66, 6917/1.7=38...(16) ! HB2 ASN 68 - HD21 ASN 68 far 0 100 0 - 4.0-4.0 HD3 ARG 44 - HE21 GLN 81 far 0 27 0 - 9.8-17.5 Violated in 20 structures by 0.41 A. Peak 6911 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASN 68 + HD21 ASN 68 OK 98 100 100 98 3.5-3.5 3.5=66, 6917/1.7=38...(16) HB2 ASN 68 - HD21 ASN 68 far 0 100 0 - 4.0-4.0 HD3 ARG 44 - HE21 GLN 81 far 0 27 0 - 9.8-17.5 Violated in 20 structures by 0.41 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 - 2.2-7.9 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 3.4-3.6 6904=86, 6908/1.7=68...(11) 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 4.3-4.4 2145=73, 3.0/6914=57...(11) HA ASP 65 + HD22 ASN 68 OK 52 61 100 85 2.7-3.4 10463=33, 4.6/9775=32...(8) Violated in 0 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 96 100 100 96 2.2-2.2 6911/1.7=59, 3.5=52...(11) * HB2 ASN 68 + HD22 ASN 68 OK 93 100 100 93 3.4-3.4 3.5=52, ~6911=34...(9) Violated in 0 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 96 100 100 96 2.2-2.2 6911/1.7=59, 3.5=52...(11) HB2 ASN 68 + HD22 ASN 68 OK 93 100 100 93 3.4-3.4 3.5=52, ~6911=34...(9) Violated in 0 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 QD PHE 10 - HD22 ASN 68 far 0 98 0 - 4.1-5.1 HE22 GLN 72 - HD22 ASN 68 far 0 100 0 - 4.5-8.1 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 = 0.97: * HA ASP 65 + H VAL 69 OK 91 100 95 96 4.1-5.1 9800/2182=48...(10) 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 0 88 0 - 5.7-7.0 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 3.6-4.0 8454/2188=82, 2030=81...(8) HA LEU 51 - H VAL 69 far 0 98 0 - 9.0-10.6 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 4.2-4.7 6887=90, 6893/6905=89...(10) H ILE 28 - H VAL 69 far 0 91 0 - 9.1-10.2 H GLU 56 - H VAL 69 far 0 100 0 - 9.8-10.7 Violated in 0 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 = 0.90: * H ASN 68 + H VAL 69 OK 90 100 100 90 2.8-3.0 3.8/6927=39...(9) Violated in 0 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 41 61 85 78 4.1-5.1 9801/2188=23...(10) Violated in 0 structures by 0.00 A. Peak 6926 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASN 68 + H VAL 69 OK 98 100 100 98 2.8-3.0 2157=65, 9804/2188=39...(14) ! HB2 ASN 68 - H VAL 69 far 10 100 10 - 3.9-4.0 Violated in 2 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 68 + H VAL 69 OK 98 100 100 98 2.8-3.0 2157=65, 9804/2188=39...(14) HB2 ASN 68 - H VAL 69 far 10 100 10 - 3.9-4.0 Violated in 2 structures by 0.00 A. Peak 6928 from nnoeabs.peaks (7.05, 7.68, 117.25 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 68 + H VAL 69 OK 100 100 100 100 2.9-3.2 6911/6927=90...(12) HE22 GLN 72 + H VAL 69 OK 52 100 55 94 4.3-7.6 9876/3.0=76, ~9874=48...(4) QD PHE 10 - H VAL 69 far 0 98 0 - 5.6-6.4 HH2 TRP 48 - H VAL 69 far 0 90 0 - 9.7-10.8 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 2.8-2.8 3.0=100 HA ILE 61 - H VAL 69 far 0 65 0 - 9.6-10.2 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 6 assignments used, quality = 1.00: * HB VAL 69 + H VAL 69 OK 100 100 100 100 3.6-3.6 2176=100, 2.1/2188=71...(11) HB3 LEU 70 - H VAL 69 far 0 88 0 - 4.7-5.4 HB2 GLN 72 - H VAL 69 far 0 92 0 - 5.4-7.6 HB3 GLU 101 - H VAL 69 far 0 85 0 - 7.3-9.0 HB3 GLU 63 - H VAL 69 far 0 79 0 - 9.4-9.7 HB2 GLN 27 - H VAL 69 far 0 100 0 - 9.8-11.1 Violated in 20 structures by 0.51 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 1.9-2.4 2182=100, 2.1/2188=80...(21) QD1 ILE 67 - H VAL 69 far 0 90 0 - 5.4-6.2 QD2 LEU 36 - H VAL 69 far 0 99 0 - 6.8-7.6 HB3 LEU 55 - H VAL 69 far 0 99 0 - 7.2-7.9 QD1 ILE 23 - H VAL 69 far 0 85 0 - 8.4-9.3 HG2 LYS 52 - H VAL 69 far 0 97 0 - 8.5-11.4 QD1 ILE 11 - H VAL 69 far 0 98 0 - 8.5-9.6 QG2 ILE 23 - H VAL 69 far 0 87 0 - 9.7-10.6 QG2 ILE 28 - H VAL 69 far 0 100 0 - 9.7-10.8 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 1.9-2.3 2188=100, 2.1/2176=54...(13) QG2 ILE 67 - H VAL 69 far 0 99 0 - 5.1-5.3 QD1 LEU 51 - H VAL 69 far 0 68 0 - 5.2-8.2 QG2 VAL 103 - H VAL 69 far 0 100 0 - 8.4-11.6 QG1 VAL 103 - H VAL 69 far 0 91 0 - 8.5-12.2 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, 6945/2188=53...(11) H PHE 10 - H VAL 69 far 0 100 0 - 6.2-7.6 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 2 assignments used, quality = 1.00: * H ASN 71 + H VAL 69 OK 100 100 100 100 3.9-4.4 6957=100, 6959/6941=80...(6) H ILE 11 - H VAL 69 far 0 81 0 - 6.3-7.2 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 4 assignments used, quality = 1.00: * HA ILE 67 + H LEU 70 OK 100 100 100 100 3.3-3.6 2096=83, 8426/6951=56...(11) HA TRP 48 - H LEU 70 far 0 94 0 - 7.4-8.2 HA THR 74 - H LEU 70 far 0 94 0 - 8.4-9.1 HA GLU 56 - H LEU 70 far 0 94 0 - 10.0-11.0 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 1 assignment used, quality = 1.00: * H ASN 68 + H LEU 70 OK 100 100 100 100 4.0-4.2 6905/6941=81, 6906=80...(9) 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 4.1-4.5 3.6/6941=99...(10) HA ASP 65 + H LEU 70 OK 47 61 85 90 6.6-7.4 9800/6944=44...(6) 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, 2188/6945=50...(11) H LEU 51 - H LEU 70 far 0 98 0 - 8.4-9.4 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 4 assignments used, quality = 1.00: * HB VAL 69 + H LEU 70 OK 99 100 100 99 3.6-3.9 2181=70, 2.1/6945=59...(11) HB3 LEU 70 + H LEU 70 OK 88 88 100 100 2.4-2.8 1.8/6947=62, 2.9/6949=49...(15) HB2 GLN 72 - H LEU 70 far 0 92 0 - 5.4-7.4 HB3 GLU 101 - H LEU 70 far 0 85 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (0.78, 8.17, 121.05 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * QG2 VAL 69 + H LEU 70 OK 100 100 100 100 1.8-2.1 2187=93, 2.1/6945=69...(21) QD1 ILE 67 - H LEU 70 far 0 90 0 - 4.6-5.1 HG2 LYS 52 - H LEU 70 far 0 97 0 - 6.2-9.3 QD1 ILE 23 - H LEU 70 far 0 85 0 - 6.8-7.7 HB3 LEU 55 - H LEU 70 far 0 99 0 - 7.1-8.1 QD2 LEU 36 - H LEU 70 far 0 99 0 - 7.5-8.2 QG2 ILE 23 - H LEU 70 far 0 87 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (0.89, 8.17, 121.05 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 69 + H LEU 70 OK 100 100 100 100 3.8-4.0 2193=76, 2.1/6944=61...(12) QG2 ILE 67 - H LEU 70 far 10 99 10 - 4.0-4.6 QD1 LEU 51 - H LEU 70 far 0 68 0 - 4.3-7.2 QG1 VAL 103 - H LEU 70 far 0 91 0 - 9.3-12.7 QG2 VAL 103 - H LEU 70 far 0 100 0 - 9.3-12.2 Violated in 20 structures by 0.64 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...(13) HB2 ARG 66 - H LEU 70 far 0 95 0 - 5.1-6.5 HG13 ILE 67 - H LEU 70 far 0 99 0 - 6.0-6.5 HB2 LEU 55 - H LEU 70 far 0 100 0 - 6.8-7.9 QB ALA 62 - H LEU 70 far 0 77 0 - 8.9-9.4 HB ILE 11 - H LEU 70 far 0 85 0 - 9.8-10.6 HG13 ILE 77 - H LEU 70 far 0 71 0 - 9.8-10.7 Violated in 20 structures by 0.22 A. Peak 6948 from nnoeabs.peaks (1.95, 8.17, 121.05 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 70 + H LEU 70 OK 99 100 100 99 2.4-2.8 1.8/6947=55, 2.9/6949=44...(15) HB VAL 69 + H LEU 70 OK 77 88 90 97 3.6-3.9 2.1/6945=53, 2181=52...(11) HB3 GLU 101 - H LEU 70 far 0 100 0 - 8.0-9.9 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 1.9-2.5 2.1/6951=62, 2.1/6950=54...(16) HB3 LYS 52 - H LEU 70 far 0 73 0 - 6.3-9.0 QB ALA 47 - H LEU 70 far 0 100 0 - 9.3-10.3 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...(18) Violated in 18 structures by 0.21 A. Peak 6951 from nnoeabs.peaks (0.42, 8.17, 121.05 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + H LEU 70 OK 100 100 100 100 3.3-3.6 2.1/6949=64, 2.1/6950=56...(16) QD1 LEU 55 - H LEU 70 far 5 99 5 - 4.0-4.6 Violated in 20 structures by 0.22 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 2.4-2.8 6959=100, 6961/6947=36...(18) H ILE 11 - H LEU 70 far 0 81 0 - 8.0-8.9 H ALA 24 - H LEU 70 far 0 92 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (7.77, 8.17, 121.05 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + H LEU 70 OK 100 100 100 100 3.9-4.5 6988=84, 6990/6959=75...(10) HD22 ASN 71 - H LEU 70 far 9 90 10 - 5.1-7.2 H VAL 102 - H LEU 70 far 0 100 0 - 9.9-12.5 Violated in 9 structures by 0.05 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 3.8-4.6 9741=99, 6938/6959=73...(10) HA THR 74 - H ASN 71 far 0 94 0 - 7.4-7.7 HA TRP 48 - H ASN 71 far 0 94 0 - 8.1-8.8 Violated in 1 structures by 0.01 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...(10) HA ASP 65 - H ASN 71 far 0 61 0 - 7.8-8.4 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 1 assignment used, quality = 1.00: * H VAL 69 + H ASN 71 OK 100 100 100 100 3.9-4.4 6935=88, 6941/6959=76...(6) Violated in 1 structures by 0.01 A. Peak 6959 from nnoeabs.peaks (8.17, 8.94, 120.78 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H ASN 71 OK 100 100 100 100 2.4-2.8 6952=100, 6947/6961=36...(18) 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 3.5-3.5 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 3.5-4.0 1.8/6962=85...(8) HG13 ILE 67 - H ASN 71 far 0 99 0 - 6.7-7.4 HB2 ARG 66 - H ASN 71 far 0 95 0 - 7.3-8.8 HB2 LEU 55 - H ASN 71 far 0 100 0 - 9.2-10.4 HG13 ILE 77 - H ASN 71 far 0 71 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (1.95, 8.94, 120.78 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 70 + H ASN 71 OK 99 100 100 99 2.5-3.0 1.8/6961=63, 4.6=50...(11) HB VAL 69 - H ASN 71 far 0 88 0 - 5.3-5.8 HB3 GLU 101 - H ASN 71 far 0 100 0 - 7.0-8.8 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 3.7-4.5 2229=100, 6949/6959=86...(10) HB3 LYS 52 - H ASN 71 far 0 73 0 - 7.7-10.5 HB ILE 77 - H ASN 71 far 0 70 0 - 9.4-10.3 QB ALA 47 - H ASN 71 far 0 100 0 - 9.9-10.6 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 4.4-4.9 2237=93, 2231/3.6=85...(13) Violated in 18 structures by 0.10 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 4.3-4.6 6951/6959=76...(13) QD1 LEU 55 - H ASN 71 far 0 99 0 - 6.2-6.7 Violated in 20 structures by 0.14 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 - 8.6-9.9 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 2.1-3.6 2256=83, 1.8/6968=74...(10) HE2 LYS 52 - H ASN 71 far 0 100 0 - 7.7-9.5 Violated in 7 structures by 0.06 A. Peak 6968 from nnoeabs.peaks (3.11, 8.94, 120.78 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 71 + H ASN 71 OK 99 100 100 99 2.1-3.5 2264=72, 1.8/6967=65...(10) HB3 PHE 99 - H ASN 71 far 0 100 0 - 9.9-11.3 Violated in 13 structures by 0.14 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 2.5-2.9 6990=92, 6993/6968=42...(11) HD22 ASN 71 + H ASN 71 OK 41 90 50 92 3.3-5.2 3.5/6968=42, 3.5/6967=41...(8) H VAL 102 - H ASN 71 far 0 100 0 - 9.3-11.8 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 3.8-4.4 7024=99, 7003/6990=78...(13) H ILE 77 - H ASN 71 far 0 70 0 - 9.4-9.8 Violated in 8 structures by 0.03 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 3.7-5.4 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 4.1-4.4 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 2.2-3.8 3.5=100 HE2 LYS 52 - HD21 ASN 71 far 0 100 0 - 9.6-11.7 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 2.2-3.9 3.5=100 Violated in 11 structures by 0.11 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 - 4.7-6.6 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 3.3-5.2 6968/3.5=91, 6967/3.5=89...(9) Violated in 1 structures by 0.01 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 3.9-4.6 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 2.1-3.8 3.5=100 HE2 LYS 52 - HD22 ASN 71 far 0 100 0 - 9.1-11.7 Violated in 6 structures by 0.06 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 2.2-3.8 3.5=100 Violated in 2 structures by 0.02 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 2 assignments used, quality = 1.00: * HA ASN 68 + H GLN 72 OK 100 100 100 100 4.2-5.0 2148/6992=87...(6) HA ASP 65 - H GLN 72 far 0 61 0 - 8.9-9.6 Violated in 1 structures by 0.01 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 3.3-4.0 2172=71, 7022/7003=50...(13) Violated in 18 structures by 0.21 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 3.9-4.5 6953=100, 6959/6990=81...(10) 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 3.8-4.7 7023/7003=84...(6) Violated in 0 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 = 0.99: * H ASN 71 + H GLN 72 OK 99 100 100 99 2.5-2.9 6971=71, 6968/6993=45...(11) H ALA 24 - H GLN 72 far 0 92 0 - 9.0-10.0 H ILE 11 - H GLN 72 far 0 81 0 - 9.2-10.5 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 3.4-3.6 3.6=100 HA ILE 11 - H GLN 72 far 0 85 0 - 7.6-9.0 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 = 0.96: * HB2 ASN 71 + H GLN 72 OK 96 100 100 96 2.7-3.6 1.8/6993=73...(5) HE2 LYS 52 - H GLN 72 far 0 100 0 - 9.6-11.9 Violated in 6 structures by 0.02 A. Peak 6993 from nnoeabs.peaks (3.11, 7.77, 120.55 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 71 + H GLN 72 OK 98 100 100 98 2.5-3.6 1.8/6992=71...(7) HB3 PHE 99 - H GLN 72 far 0 100 0 - 7.1-8.7 Violated in 2 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 2.7-3.6 2284=65, 1.8/2294=63...(18) HB VAL 69 - H GLN 72 far 0 92 0 - 5.0-5.9 HG2 PRO 100 - H GLN 72 far 0 77 0 - 8.1-11.3 HG3 PRO 100 - H GLN 72 far 0 77 0 - 9.7-12.9 HB3 PRO 100 - H GLN 72 far 0 100 0 - 9.8-12.5 Violated in 12 structures by 0.18 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 2.7-3.6 1.8/6997=54, 2294=52...(17) HG2 GLN 72 + H GLN 72 OK 95 96 100 100 2.2-3.4 1.8/7000=59, 2303=54...(20) HG3 GLU 101 - H GLN 72 far 0 100 0 - 5.3-8.3 HB2 GLU 75 - H GLN 72 far 0 99 0 - 5.7-6.5 HG2 GLU 101 - H GLN 72 far 0 100 0 - 6.5-9.3 HB3 GLU 75 - H GLN 72 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 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 100 100 100 100 2.2-3.4 1.8/7000=59, 2303=56...(20) HB3 GLN 72 + H GLN 72 OK 95 96 100 99 2.7-3.6 1.8/6997=54, 2294=50...(17) HG3 GLU 101 - H GLN 72 far 0 99 0 - 5.3-8.3 HB2 GLU 75 - H GLN 72 far 0 87 0 - 5.7-6.5 HG2 GLU 101 - H GLN 72 far 0 98 0 - 6.5-9.3 HB3 GLU 75 - H GLN 72 far 0 88 0 - 7.1-7.7 Violated in 0 structures by 0.00 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 1.7-2.4 2312=77, 1.8/2303=59...(18) HB3 PHE 10 - H GLN 72 far 0 84 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (7.06, 7.77, 120.55 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HE22 GLN 72 + H GLN 72 OK 100 100 100 100 2.3-4.6 7019/7000=79...(10) HD21 ASN 68 - H GLN 72 far 0 100 0 - 6.0-6.6 QE PHE 99 - H GLN 72 far 0 98 0 - 7.7-9.7 HH2 TRP 48 - H GLN 72 far 0 96 0 - 9.0-10.1 QD PHE 10 - H GLN 72 far 0 94 0 - 9.5-10.6 Violated in 9 structures by 0.08 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 2.4-2.7 7026=90, 2328/9857=37...(17) H ILE 77 - H GLN 72 far 0 70 0 - 7.7-8.2 H VAL 103 - H GLN 72 far 0 100 0 - 8.5-10.0 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 4.0-4.5 7036/7003=83...(7) H ASN 78 - H GLN 72 far 0 91 0 - 9.3-9.6 Violated in 5 structures by 0.03 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): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HE21 GLN 72 OK 100 100 100 100 4.0-4.7 4.5=94, 7016/1.7=87...(16) HG2 PRO 100 - HE21 GLN 72 far 4 77 5 - 4.9-7.3 HB VAL 69 - HE21 GLN 72 far 0 92 0 - 6.0-8.4 HG3 PRO 100 - HE21 GLN 72 far 0 77 0 - 6.5-9.1 HB3 PRO 100 - HE21 GLN 72 far 0 100 0 - 6.6-8.4 Violated in 18 structures by 0.12 A. Peak 7009 from nnoeabs.peaks (2.28, 6.96, 110.41 ppm; 3.56 A): 4 out of 6 assignments used, quality = 1.00: HG2 GLN 72 + HE21 GLN 72 OK 96 96 100 100 3.5-4.1 3.5=100 * HB3 GLN 72 + HE21 GLN 72 OK 90 100 90 100 3.2-5.4 1.8/7008=49, 4.5=48...(18) HG2 GLU 101 + HE21 GLN 72 OK 36 100 60 60 3.6-4.9 1.8/10708=19, 10708=18...(7) HG3 GLU 101 + HE21 GLN 72 OK 29 100 45 64 2.1-5.0 10708=19, 1.8/10708=18...(7) HB2 GLU 75 - HE21 GLN 72 far 0 99 0 - 6.7-8.4 HB3 GLU 75 - HE21 GLN 72 far 0 100 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (2.29, 6.96, 110.41 ppm; 3.56 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLN 72 + HE21 GLN 72 OK 100 100 100 100 3.5-4.1 3.5=100 HB3 GLN 72 + HE21 GLN 72 OK 86 96 90 100 3.2-5.4 1.8/7008=49, 4.5=48...(18) HG2 GLU 101 + HE21 GLN 72 OK 35 98 60 60 3.6-4.9 1.8/10708=19, 10708=18...(7) HG3 GLU 101 + HE21 GLN 72 OK 28 99 45 64 2.1-5.0 10708=19, 1.8/10708=18...(7) HB2 GLU 75 - HE21 GLN 72 far 0 87 0 - 6.7-8.4 HB3 GLU 75 - HE21 GLN 72 far 0 88 0 - 7.7-9.8 HB2 ASP 26 - HE21 GLN 72 far 0 82 0 - 9.3-11.7 HB3 ASP 26 - HE21 GLN 72 far 0 73 0 - 9.9-13.0 Violated in 0 structures by 0.00 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 3.4-3.7 3.5=100 HB3 PHE 10 - HE21 GLN 72 far 0 84 0 - 8.1-10.9 Violated in 12 structures by 0.06 A. Peak 7012 from nnoeabs.peaks (7.06, 6.96, 110.41 ppm; 2.40 A): 1 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 far 0 100 0 - 3.8-6.6 QE PHE 99 - HE21 GLN 72 far 0 98 0 - 6.0-9.9 QD PHE 10 - HE21 GLN 72 far 0 94 0 - 8.1-11.1 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): 2 out of 3 assignments used, quality = 1.00: * H GLN 72 + HE22 GLN 72 OK 100 100 100 100 2.3-4.6 7002=100, 7000/7019=88...(10) H VAL 102 + HE22 GLN 72 OK 31 100 40 78 4.2-7.3 4.0/9886=57...(6) HD22 ASN 71 - HE22 GLN 72 lone 2 90 30 9 5.2-9.1 9849/2144=8 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 2.8-5.0 2278=100, 2276/7019=88...(14) Violated in 1 structures by 0.01 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 3.4-4.2 3.0/7019=74, 4.5=70...(14) HB VAL 69 - HE22 GLN 72 far 0 92 0 - 5.2-8.0 HG2 PRO 100 - HE22 GLN 72 far 0 77 0 - 6.3-8.1 HG3 PRO 100 - HE22 GLN 72 far 0 77 0 - 7.7-9.9 HB3 PRO 100 - HE22 GLN 72 far 0 100 0 - 7.7-9.0 Violated in 1 structures by 0.01 A. Peak 7017 from nnoeabs.peaks (2.28, 7.06, 110.41 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: HG2 GLN 72 + HE22 GLN 72 OK 95 96 100 99 2.4-3.6 3.5=77, 1.8/7019=70...(13) * HB3 GLN 72 + HE22 GLN 72 OK 88 100 90 98 1.8-4.6 3.0/7019=51, 1.8/7016=48...(12) HG3 GLU 101 + HE22 GLN 72 OK 28 100 45 63 3.6-5.7 10206/9886=20...(9) HG2 GLU 101 - HE22 GLN 72 far 0 100 0 - 4.3-5.7 HB2 GLU 75 - HE22 GLN 72 far 0 99 0 - 5.1-8.5 HB3 GLU 75 - HE22 GLN 72 far 0 100 0 - 6.3-9.8 Violated in 0 structures by 0.00 A. Peak 7018 from nnoeabs.peaks (2.29, 7.06, 110.41 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLN 72 + HE22 GLN 72 OK 99 100 100 99 2.4-3.6 3.5=77, 1.8/7019=70...(13) HB3 GLN 72 + HE22 GLN 72 OK 84 96 90 98 1.8-4.6 3.0/7019=51, 1.8/7016=48...(12) HG3 GLU 101 + HE22 GLN 72 OK 28 99 45 63 3.6-5.7 10206/9886=20...(9) HG2 GLU 101 - HE22 GLN 72 far 0 98 0 - 4.3-5.7 HB2 GLU 75 - HE22 GLN 72 far 0 87 0 - 5.1-8.5 HB3 GLU 75 - HE22 GLN 72 far 0 88 0 - 6.3-9.8 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 2.1-2.8 2319=86, 3.0/7016=38...(13) HB3 PHE 10 - HE22 GLN 72 far 0 84 0 - 7.6-11.3 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 - 6.6-12.1 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 = 0.60: * HA VAL 69 + H ALA 73 OK 60 100 60 100 3.9-5.0 9789=62, 6987/7003=61...(12) HB3 SER 107 - H GLU 110 far 3 62 5 - 3.4-11.6 HB2 SER 107 - H GLU 110 far 0 47 0 - 5.1-10.9 HA3 GLY 32 - H GLU 110 far 0 47 0 - 7.6-32.2 Violated in 20 structures by 0.82 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 3.2-3.6 2327/2328=66, 2202=65...(12) HB THR 33 - H GLU 110 far 0 68 0 - 8.8-27.6 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 3.8-4.4 6972=100, 6990/7003=78...(13) H ALA 24 - H ALA 73 far 0 92 0 - 7.0-8.0 H ILE 11 - H ALA 73 far 0 81 0 - 9.4-10.6 Violated in 8 structures by 0.02 A. Peak 7025 from nnoeabs.peaks (4.59, 8.38, 120.97 ppm; 5.25 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 71 + H ALA 73 OK 100 100 100 100 4.1-4.6 3.6/7003=93, 10490=90...(10) HB THR 37 - H GLU 110 far 3 67 5 - 6.1-30.9 HA ILE 11 - H ALA 73 far 0 85 0 - 8.0-9.5 HA PHE 41 - H GLU 110 far 0 58 0 - 8.4-33.1 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 2.4-2.7 7003=100, 9857/2328=40...(17) HD22 ASN 71 - H ALA 73 far 0 90 0 - 6.9-8.6 H VAL 102 - H ALA 73 far 0 100 0 - 6.9-9.3 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 3.5-3.6 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): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 72 + H ALA 73 OK 100 100 100 100 2.5-3.9 2292=83, 1.8/2302=65...(17) HB VAL 69 - H ALA 73 far 0 92 0 - 4.5-5.8 HB3 GLN 27 - H GLU 110 far 0 62 0 - 8.5-29.5 HB2 GLU 54 - H GLU 110 far 0 38 0 - 8.6-31.5 HG2 PRO 100 - H ALA 73 far 0 77 0 - 9.6-12.0 HB2 GLN 27 - H GLU 110 far 0 60 0 - 9.8-30.3 Violated in 12 structures by 0.10 A. Peak 7029 from nnoeabs.peaks (2.28, 8.38, 120.97 ppm; 3.23 A): 2 out of 8 assignments used, quality = 0.92: HG2 GLN 72 + H ALA 73 OK 86 96 90 99 3.1-4.4 2311=48, 1.8/7031=45...(17) * HB3 GLN 72 + H ALA 73 OK 45 100 45 100 2.5-4.2 1.8/7028=60, 2302=58...(21) HB2 GLU 75 - H ALA 73 far 0 99 0 - 5.3-5.8 HB3 GLU 75 - H ALA 73 far 0 100 0 - 6.9-7.3 HG3 GLU 101 - H ALA 73 far 0 100 0 - 6.9-9.1 HG2 GLU 101 - H ALA 73 far 0 100 0 - 8.3-10.5 HG3 GLU 54 - H GLU 110 far 0 60 0 - 8.5-34.2 HB2 GLN 19 - H GLU 110 far 0 61 0 - 9.7-37.0 Violated in 8 structures by 0.10 A. Peak 7030 from nnoeabs.peaks (2.29, 8.38, 120.97 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.94: * HG2 GLN 72 + H ALA 73 OK 89 100 90 99 3.1-4.4 2311=51, 2303/7003=47...(17) HB3 GLN 72 + H ALA 73 OK 43 96 45 100 2.5-4.2 1.8/7028=60, 2302=56...(21) HB2 GLU 75 - H ALA 73 far 0 87 0 - 5.3-5.8 HB3 GLU 75 - H ALA 73 far 0 88 0 - 6.9-7.3 HG3 GLU 101 - H ALA 73 far 0 99 0 - 6.9-9.1 HG2 GLU 101 - H ALA 73 far 0 98 0 - 8.3-10.5 HG3 GLU 54 - H GLU 110 far 0 41 0 - 8.5-34.2 HB3 ASP 26 - H GLU 110 far 0 42 0 - 8.6-25.8 HB2 ASP 26 - H GLU 110 far 0 49 0 - 9.1-25.0 HB2 GLN 19 - H GLU 110 far 0 42 0 - 9.7-37.0 Violated in 8 structures by 0.10 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 2.2-4.3 2320=98, 7000/7003=79...(16) HE2 LYS 13 - H GLU 110 far 0 34 0 - 7.6-24.3 HB3 PHE 10 - H ALA 73 far 0 84 0 - 9.6-10.8 Violated in 9 structures by 0.06 A. Peak 7034 from nnoeabs.peaks (3.81, 8.38, 120.97 ppm; 3.22 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 73 + H ALA 73 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 107 - H GLU 110 far 2 36 5 - 3.4-11.6 HB2 SER 105 - H GLU 110 far 0 68 0 - 4.8-17.0 HB3 SER 105 - H GLU 110 far 0 68 0 - 4.8-16.4 HA3 GLY 32 - H GLU 110 far 0 53 0 - 7.6-32.2 HB2 PHE 79 - H ALA 73 far 0 90 0 - 9.5-10.9 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 2328=82, 7045/7036=31...(20) HB3 LEU 109 + H GLU 110 OK 30 45 95 70 1.9-4.2 3.0/3002=28...(7) HG LEU 109 - H GLU 110 far 0 65 0 - 4.1-4.9 HG LEU 12 - H ALA 73 far 0 100 0 - 5.3-6.0 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 2.5-2.8 7043=87, 7045/2328=48...(14) H ASN 78 - H ALA 73 far 0 91 0 - 7.6-8.1 H ALA 22 - H GLU 110 far 0 60 0 - 8.9-29.1 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 4 assignments used, quality = 1.00: * H GLU 75 + H ALA 73 OK 100 100 100 100 4.0-4.4 7049/7036=86...(7) HD21 ASN 78 - H ALA 73 far 0 75 0 - 7.9-9.0 H GLN 49 - H ALA 73 far 0 63 0 - 9.6-10.5 HZ2 TRP 42 - H ALA 73 far 0 87 0 - 10.0-12.8 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 3.5-3.9 10488=99, 2254/7047=85...(9) 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 3.9-4.6 9887=77, 3.6/7036=72...(12) Violated in 18 structures by 0.18 A. Peak 7043 from nnoeabs.peaks (8.38, 8.47, 115.55 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + H THR 74 OK 100 100 100 100 2.5-2.8 7036=100, 2328/7045=53...(14) H ILE 77 - H THR 74 far 0 70 0 - 4.6-5.1 H TRP 48 - H THR 74 far 0 71 0 - 7.3-8.2 H VAL 103 - H THR 74 far 0 100 0 - 9.9-11.1 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 - 8.6-10.1 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 2.5-2.9 2331=99, 2328/7036=58...(15) HG LEU 12 - H THR 74 far 0 100 0 - 7.3-8.1 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 2.7-2.9 3.0=100 HA TRP 48 - H THR 74 far 0 65 0 - 5.9-6.7 HA VAL 76 - H THR 74 far 0 85 0 - 7.0-7.4 HA ILE 67 - H THR 74 far 0 94 0 - 8.1-8.7 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 2.3-2.6 2340=89, 2.1/7048=54...(14) HA VAL 102 - H THR 74 far 0 96 0 - 8.4-9.7 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...(11) QG1 VAL 76 - H THR 74 far 0 91 0 - 6.4-6.9 QG1 VAL 14 - H THR 74 far 0 97 0 - 8.0-9.1 HG3 LYS 52 - H THR 74 far 0 90 0 - 8.6-11.5 QG1 VAL 25 - H THR 74 far 0 98 0 - 9.3-10.0 Violated in 14 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 2.4-2.9 2344/7047=54, 7056=52...(12) HD21 ASN 78 - H THR 74 far 0 75 0 - 5.7-6.6 H GLN 49 - H THR 74 far 0 63 0 - 8.8-9.5 HZ2 TRP 42 - H THR 74 far 0 87 0 - 9.2-11.3 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 3.2-3.8 2280=100, 10922/2376=62...(10) 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 5 assignments used, quality = 1.00: * H ALA 73 + H GLU 75 OK 100 100 100 100 4.0-4.4 7037=84, 7036/7049=80...(7) H ILE 77 + H GLU 75 OK 63 70 100 90 3.8-4.3 4.6/7072=53...(6) H TRP 48 - H GLU 75 far 0 71 0 - 9.2-10.1 H VAL 103 - H GLU 75 far 0 100 0 - 9.6-10.9 H ILE 77 - H LEU 83 far 0 66 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (3.81, 7.53, 118.75 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 73 + H GLU 75 OK 100 100 100 100 3.9-4.4 3.6/7049=80, 3.0/7037=67...(8) HA LYS 84 + H LEU 83 OK 93 98 100 95 5.2-5.3 2.9/10560=81, 10664=39...(8) HB2 PHE 79 - H LEU 83 far 13 86 15 - 5.5-6.9 HB2 PHE 79 - H GLU 75 far 0 90 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (8.47, 7.53, 118.75 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.4-2.9 7049=96, 7047/2344=53...(12) H ASP 82 + H LEU 83 OK 92 95 100 97 2.5-2.9 10361=78, 10363/10374=51...(7) H ASN 78 - H GLU 75 far 14 91 15 - 4.5-4.8 H ASN 78 - H LEU 83 far 0 87 0 - 8.2-8.9 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 82 85 100 96 5.3-5.4 3.0/7072=73...(5) HA VAL 76 - H LEU 83 far 0 82 0 - 8.0-8.9 HA TRP 48 - H GLU 75 far 0 65 0 - 8.3-9.0 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 = 1.00: * HB THR 74 + H GLU 75 OK 100 100 100 100 2.5-3.0 2344=100, 2.1/7059=61...(13) HA VAL 102 - H GLU 75 far 0 96 0 - 8.0-9.3 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 5 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 100 100 100 100 3.2-3.6 4.2=82, 2.1/2344=78...(14) QG1 VAL 76 - H GLU 75 far 0 91 0 - 5.7-6.0 QG1 VAL 76 - H LEU 83 far 0 87 0 - 7.5-8.1 QG1 VAL 14 - H GLU 75 far 0 97 0 - 7.5-8.5 QG1 VAL 14 - H LEU 83 far 0 94 0 - 8.8-9.8 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 1 assignment used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 3.0=100 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 100 100 100 100 2.6-2.8 4.0=62, 3.0/2383=52...(21) HB3 GLU 75 + H GLU 75 OK 99 100 100 99 3.6-3.6 4.0=62, 3.0/2383=52...(17) HB2 GLN 86 - H LEU 83 far 5 98 5 - 4.2-7.1 HB3 GLN 72 - H GLU 75 far 0 99 0 - 5.3-5.9 HG2 GLN 89 - H LEU 83 far 0 83 0 - 5.7-9.8 HG2 GLN 86 - H LEU 83 far 0 93 0 - 5.8-6.6 HG2 GLN 72 - H GLU 75 far 0 87 0 - 6.1-7.3 HG3 GLN 89 - H LEU 83 far 0 66 0 - 6.2-10.7 HG3 GLU 101 - H GLU 75 far 0 98 0 - 7.4-9.7 HG2 GLU 101 - H GLU 75 far 0 98 0 - 9.1-11.4 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 100 100 100 100 2.6-2.8 4.0=62, 3.0/2383=52...(21) * HB3 GLU 75 + H GLU 75 OK 99 100 100 99 3.6-3.6 4.0=62, 3.0/2383=52...(17) HB2 GLN 86 - H LEU 83 far 5 98 5 - 4.2-7.1 HB3 GLN 72 - H GLU 75 far 0 100 0 - 5.3-5.9 HG2 GLN 89 - H LEU 83 far 0 82 0 - 5.7-9.8 HG2 GLN 86 - H LEU 83 far 0 94 0 - 5.8-6.6 HG2 GLN 72 - H GLU 75 far 0 88 0 - 6.1-7.3 HG3 GLN 89 - H LEU 83 far 0 64 0 - 6.2-10.7 HG3 GLU 101 - H GLU 75 far 0 98 0 - 7.4-9.7 HG2 GLU 101 - H GLU 75 far 0 99 0 - 9.1-11.4 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 4 assignments used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 1.9-2.8 2376=100, 1.8/2383=79...(15) HB2 GLN 81 - H LEU 83 far 0 92 0 - 5.2-6.3 HB2 GLU 101 - H GLU 75 far 0 93 0 - 8.7-10.8 HB2 GLN 81 - H GLU 75 far 0 95 0 - 9.5-11.1 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 1.9-3.3 2383=100, 1.8/2376=76...(14) Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (7.94, 7.53, 118.75 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 76 + H GLU 75 OK 100 100 100 100 2.7-2.8 7072=100, 2406/11257=53...(11) HD22 ASN 85 - H LEU 83 far 10 70 15 - 4.7-6.2 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 4.1-5.0 2280/7072=71...(7) 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 3.4-3.9 2325=86, 9960/2406=76...(9) HB2 PHE 79 + H VAL 76 OK 39 90 45 96 4.4-6.0 2397/3.0=69, ~2398=54...(6) HA LYS 98 - H VAL 76 far 0 100 0 - 9.8-10.8 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 2.7-2.8 7065=96, 11257/2406=52...(11) HD21 ASN 78 - H VAL 76 far 11 75 15 - 4.8-6.5 HZ2 TRP 42 - H VAL 76 far 0 87 0 - 7.8-12.8 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 2.2-2.3 4.6=62, 3.0/2389=46...(14) HB3 GLU 75 + H VAL 76 OK 98 100 100 98 3.5-3.7 4.6=62, 3.0/2389=46...(10) HB3 GLN 72 - H VAL 76 far 0 99 0 - 5.1-6.1 HG2 GLN 72 - H VAL 76 far 0 87 0 - 6.0-8.0 HG3 GLU 101 - H VAL 76 far 0 98 0 - 7.3-9.3 HG2 GLU 101 - H VAL 76 far 0 98 0 - 9.0-10.9 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 2.2-2.3 4.6=62, 3.0/2389=46...(14) * HB3 GLU 75 + H VAL 76 OK 98 100 100 98 3.5-3.7 4.6=62, 3.0/2389=46...(10) HB3 GLN 72 - H VAL 76 far 0 100 0 - 5.1-6.1 HG2 GLN 72 - H VAL 76 far 0 88 0 - 6.0-8.0 HG3 GLU 101 - H VAL 76 far 0 98 0 - 7.3-9.3 HG2 GLU 101 - H VAL 76 far 0 99 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 7078 from nnoeabs.peaks (3.52, 7.94, 119.98 ppm; 4.03 A): 1 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 poor 15 85 25 72 4.8-5.0 3.6/7072=50...(4) 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 2.3-2.5 2400=100, 2.1/2406=76...(13) HB3 LEU 12 - H VAL 76 far 0 95 0 - 7.1-8.4 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...(15) QG1 VAL 21 - H VAL 76 far 0 96 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 7081 from nnoeabs.peaks (0.94, 7.94, 119.98 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 76 + H VAL 76 OK 100 100 100 100 3.7-3.8 3.9=100 QG2 THR 74 - H VAL 76 far 0 91 0 - 5.1-5.4 QG1 VAL 14 - H VAL 76 far 0 100 0 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 7082 from nnoeabs.peaks (8.35, 7.94, 119.98 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 77 + H VAL 76 OK 100 100 100 100 2.6-3.0 7089=100, 2411/2406=61...(7) H ALA 73 - H VAL 76 far 7 70 10 - 4.9-5.3 H VAL 103 - H VAL 76 far 0 82 0 - 8.2-9.3 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 5 assignments used, quality = 1.00: * HA THR 74 + H ILE 77 OK 99 100 100 99 3.5-4.2 2338/7095=66...(10) 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 - 7.4-8.1 HA PRO 43 - H ILE 77 far 0 77 0 - 9.9-12.0 HD2 PRO 43 - H ILE 77 far 0 96 0 - 10.0-13.8 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 = 0.99: * H VAL 76 + H ILE 77 OK 99 100 100 99 2.6-3.0 7082=93, 2406/2411=58...(7) 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 4 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 83 85 100 97 3.5-4.2 2338/7095=55...(10) HA PRO 43 - H ILE 77 far 0 100 0 - 9.9-12.0 HD2 PRO 43 - H ILE 77 far 0 99 0 - 10.0-13.8 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 = 1.00: * HB VAL 76 + H ILE 77 OK 100 100 100 100 2.3-2.9 2405=99, 2.1/2417=70...(9) HB3 LEU 12 - H ILE 77 far 0 95 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 7092 from nnoeabs.peaks (0.29, 8.35, 120.11 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + H ILE 77 OK 100 100 100 100 3.8-4.0 2411=100, 2.1/2417=79...(10) QG1 VAL 21 - H ILE 77 far 0 96 0 - 5.0-5.6 Violated in 1 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (0.94, 8.35, 120.11 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 76 + H ILE 77 OK 100 100 100 100 2.7-3.5 2417=100, 2.1/7091=81...(10) QG2 THR 74 - H ILE 77 poor 19 91 30 69 4.7-5.4 3.2/2337=34...(5) QG1 VAL 14 - H ILE 77 far 0 100 0 - 5.1-6.2 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 3 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 - 6.3-7.0 HB3 PHE 40 - H ILE 77 far 0 100 0 - 9.4-12.1 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 2.3-2.6 2430=81, 2.1/2438=58...(12) QB ALA 47 - H ILE 77 far 0 70 0 - 6.2-7.1 HB3 LEU 51 - H ILE 77 far 0 88 0 - 9.4-11.0 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 3.2-3.9 2446=88, 1.8/7098=81...(14) QG2 VAL 14 + H ILE 77 OK 63 100 70 90 4.1-5.3 10854/2411=63...(7) QD2 LEU 51 - H ILE 77 far 0 88 0 - 6.7-7.7 HG3 LYS 98 - H ILE 77 far 0 85 0 - 8.9-12.2 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 1.9-2.5 2454=79, 2.1/2462=75...(14) HB2 LEU 70 - H ILE 77 far 0 71 0 - 9.3-9.7 Violated in 0 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 3.1-3.6 2462=100, 2.1/7098=68...(14) QD1 LEU 83 - H ILE 77 far 0 96 0 - 8.3-9.3 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): 1 out of 5 assignments used, quality = 1.00: * H ASN 78 + H ILE 77 OK 100 100 100 100 2.6-2.9 7107=100, 3.9/2438=45...(8) H THR 74 - H ILE 77 far 14 91 15 - 4.6-5.1 H TRP 48 - H ILE 77 far 0 59 0 - 7.5-8.0 H ASP 82 - H ILE 77 far 0 99 0 - 7.8-8.7 H ALA 22 - H ILE 77 far 0 100 0 - 8.2-9.4 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 100 100 100 100 3.4-4.0 2357=96, 2359/2486=47...(11) 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 6 assignments used, quality = 1.00: * HA VAL 76 + H ASN 78 OK 99 100 100 99 4.0-5.1 3.6/6694=82...(8) HA THR 74 + H ASN 78 OK 83 85 100 97 3.4-4.5 9907/3.9=57, 2338/4.5=56...(10) HA GLU 56 + H LEU 55 OK 82 82 100 100 5.1-5.3 3.0/6715=92, 3.6/6731=69...(9) HA PRO 43 - H ASN 78 far 0 100 0 - 9.6-12.1 HD2 PRO 43 - H ASN 78 far 0 99 0 - 9.7-13.9 HB2 SER 38 - H LEU 55 far 0 70 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7107 from nnoeabs.peaks (8.35, 8.45, 116.32 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.95: * H ILE 77 + H ASN 78 OK 95 100 100 95 2.6-2.9 7100=75, 2438/3.9=37...(8) H ASP 53 - H LEU 55 poor 12 59 20 - 4.2-4.7 H ALA 73 - H ASN 78 far 0 70 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (1.46, 8.45, 116.32 ppm; 4.23 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 77 + H ASN 78 OK 99 100 100 99 2.2-3.0 4.5=83, 7095/7107=67...(7) QB ALA 57 + H LEU 55 OK 89 89 100 100 4.6-4.9 9533=86, 1744/3.6=67...(14) HG3 LYS 58 - H LEU 55 far 15 98 15 - 4.6-7.3 HB3 LEU 51 - H LEU 55 far 4 85 5 - 4.8-6.7 HG LEU 70 - H LEU 55 far 0 67 0 - 6.2-7.6 QB ALA 47 - H ASN 78 far 0 70 0 - 7.3-8.4 HB2 LEU 36 - H LEU 55 far 0 99 0 - 8.0-8.8 QB ALA 47 - H LEU 55 far 0 67 0 - 9.3-10.3 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 2.7-3.7 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): 2 out of 9 assignments used, quality = 0.93: * HG13 ILE 77 + H ASN 78 OK 76 100 85 89 4.2-4.5 7098/7107=45...(9) HB2 LEU 55 + H LEU 55 OK 72 72 100 100 2.6-3.6 4.0=71, 1.8/6704=67...(15) HB2 ARG 66 - H LEU 55 far 0 93 0 - 4.6-6.2 HG LEU 36 - H LEU 55 far 0 98 0 - 5.3-6.3 HB3 LYS 58 - H LEU 55 far 0 89 0 - 5.8-7.4 HB2 LEU 70 - H LEU 55 far 0 69 0 - 8.5-9.5 HG13 ILE 67 - H LEU 55 far 0 82 0 - 9.3-11.2 QB ALA 62 - H LEU 55 far 0 99 0 - 9.3-10.1 HB3 LEU 83 - H ASN 78 far 0 96 0 - 9.9-11.8 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 2.8-2.9 2.9=100 HA ASP 82 - H ASN 78 far 0 65 0 - 8.1-9.4 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 2.2-3.6 4.1=100 HE2 LYS 58 + H LEU 55 OK 21 89 25 93 4.5-6.6 9499/6707=49...(11) HB2 PHE 10 - H LEU 55 far 0 82 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (2.90, 8.45, 116.32 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 78 + H ASN 78 OK 100 100 100 100 2.2-3.5 4.1=100 HD3 ARG 66 + H LEU 55 OK 22 99 25 87 4.7-7.2 9718/6706=31...(11) HE2 LYS 58 - H LEU 55 poor 14 57 25 - 4.5-6.6 HB3 ASP 82 - H ASN 78 far 0 63 0 - 6.1-8.9 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 2.3-2.6 4.6=82, 7141/2486=56...(11) HE3 TRP 42 - H ASN 78 far 0 100 0 - 7.3-10.5 H LEU 70 - H LEU 55 far 0 95 0 - 8.3-9.0 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 2.9-4.3 7128/1.7=75, 2.9/2474=74...(9) H THR 74 - HD21 ASN 78 poor 18 91 20 - 5.7-6.6 H ASP 82 - HD21 ASN 78 far 0 99 0 - 7.4-8.8 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 2.2-3.3 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 2.1-3.1 3.5=100 HB3 ASP 82 - HD21 ASN 78 far 0 63 0 - 6.7-10.5 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 2 assignments used, quality = 1.00: * HD22 ASN 78 + HD21 ASN 78 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 86 - HD21 ASN 78 far 0 96 0 - 9.9-12.9 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): 1 out of 4 assignments used, quality = 1.00: * H ASN 78 + HD22 ASN 78 OK 100 100 100 100 4.1-4.9 7122/1.7=86, 2478/3.5=78...(7) H THR 74 - HD22 ASN 78 far 0 91 0 - 6.3-7.1 H ASP 82 - HD22 ASN 78 far 0 99 0 - 7.2-9.4 H TRP 48 - HD22 ASN 78 far 0 59 0 - 9.4-12.3 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 3.4-4.0 3.5=100 Violated in 8 structures by 0.05 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 3.4-3.9 3.5=100 HB3 ASP 82 - HD22 ASN 78 far 0 63 0 - 6.1-11.5 Violated in 5 structures by 0.02 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 - 4.5-6.1 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): 1 out of 2 assignments used, quality = 1.00: * HA GLU 75 + H PHE 79 OK 100 100 100 100 4.0-4.4 10497=100, 2359/7141=92...(6) HB THR 8 - H VAL 6 poor 15 41 60 62 6.3-8.1 8688/4.0=40, 8688/4.0=26 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 3.2-3.7 2396=87, 2398/7146=57...(10) HA THR 74 - H PHE 79 far 0 85 0 - 5.8-6.7 HB2 SER 38 - H LEU 109 far 0 41 0 - 7.0-30.1 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 = 0.98: * H ILE 77 + H PHE 79 OK 93 100 100 93 3.6-4.3 3.6/7135=58...(5) H GLU 110 + H LEU 109 OK 63 64 100 99 2.4-4.6 7357/3.0=77, 4.7=71...(8) H ALA 73 - H PHE 79 far 0 70 0 - 8.9-9.4 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 4.0-4.5 7153/7150=96...(4) HB3 TRP 48 - H PHE 79 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7138 from nnoeabs.peaks (8.45, 8.16, 121.94 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.98: * H ASN 78 + H PHE 79 OK 97 100 100 97 2.3-2.6 7119=60, 2486/7141=40...(11) H HIS 7 + H VAL 6 OK 42 51 100 83 2.6-4.4 4.5=53, 4.5/52=35...(5) H ASP 82 - H PHE 79 far 0 99 0 - 4.6-5.2 H THR 74 - H PHE 79 far 0 91 0 - 7.5-8.1 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 3.4-3.5 3.6=100 HA ASP 82 - H PHE 79 far 0 65 0 - 6.8-7.7 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 2.9-4.3 1.8/7141=75, 2484=56...(6) HB3 ASN 108 + H LEU 109 OK 49 59 100 83 2.0-4.3 4.2=72, 10735/4.7=31 HE2 LYS 88 - H PHE 79 far 0 65 0 - 9.2-13.2 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 6 assignments used, quality = 0.96: * HB3 ASN 78 + H PHE 79 OK 96 100 100 96 2.8-3.9 2492=62, 1.8/2484=52...(6) HB3 ASP 82 - H PHE 79 far 10 63 15 - 4.3-6.9 HE2 LYS 88 - H PHE 79 far 0 88 0 - 9.2-13.2 HB3 PHE 104 - H LEU 109 far 0 41 0 - 9.4-15.0 HE3 LYS 88 - H PHE 79 far 0 93 0 - 9.7-12.7 HB2 ASN 85 - H PHE 79 far 0 100 0 - 9.8-13.0 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 2 assignments used, quality = 1.00: * HA PHE 79 + H PHE 79 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 36 - H LEU 109 far 0 50 0 - 9.2-28.3 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 8 assignments used, quality = 0.98: * HB2 PHE 79 + H PHE 79 OK 98 100 100 98 2.3-3.0 1.8/7146=66, 2502=55...(10) HB3 SER 105 - H LEU 109 far 3 52 5 - 3.5-12.8 HB2 SER 105 - H LEU 109 far 0 53 0 - 4.3-13.6 HA TRP 80 - H PHE 79 far 0 94 0 - 5.1-5.4 HD3 PRO 35 - H LEU 109 far 0 33 0 - 6.3-26.0 HA ALA 73 - H PHE 79 far 0 90 0 - 7.3-7.7 HB3 TRP 16 - H LEU 109 far 0 63 0 - 9.8-23.3 HA LYS 98 - H PHE 79 far 0 90 0 - 10.0-12.0 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 4 assignments used, quality = 0.99: * HB3 PHE 79 + H PHE 79 OK 99 100 100 99 2.2-2.8 1.8/7145=75, 2511=58...(7) HB3 SER 38 - H LEU 109 far 0 39 0 - 5.9-29.6 HD2 PRO 35 - H LEU 109 far 0 45 0 - 7.7-27.6 HA LEU 83 - H PHE 79 far 0 92 0 - 8.6-9.6 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...(8) H TYR 39 - H LEU 109 far 0 46 0 - 4.9-27.8 HE3 TRP 16 - H PHE 79 far 0 100 0 - 8.0-10.1 H LYS 84 - H PHE 79 far 0 85 0 - 8.2-8.9 Violated in 20 structures by 0.17 A. Peak 7150 from nnoeabs.peaks (8.88, 8.16, 121.94 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 80 + H PHE 79 OK 100 100 100 100 2.5-2.9 7156=93, 7159/7146=42...(10) H SER 105 - H LEU 109 far 0 57 0 - 7.0-13.1 H LEU 15 - H LEU 109 far 0 63 0 - 9.5-23.1 H ALA 64 - H VAL 6 far 0 36 0 - 9.9-16.5 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 3 assignments used, quality = 0.97: * HA VAL 76 + H TRP 80 OK 97 100 100 97 3.5-4.2 7135/7150=47...(12) HA THR 74 - H TRP 80 far 0 85 0 - 7.4-8.6 HD2 PRO 43 - H TRP 80 far 0 99 0 - 8.8-13.0 Violated in 18 structures by 0.31 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 3.4-4.0 2426=51, 2428/7165=49...(8) Violated in 11 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 96 99 100 97 3.8-4.3 10616=57, 10358/10356=57...(7) * H ASN 78 + H TRP 80 OK 95 100 100 95 3.9-4.5 3.6/7153=72...(6) H ALA 22 - H TRP 80 far 0 100 0 - 8.6-9.5 H THR 74 - H TRP 80 far 0 91 0 - 9.1-10.0 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 2 assignments used, quality = 1.00: * H PHE 79 + H TRP 80 OK 100 100 100 100 2.5-2.9 7150=100, 7146/7159=44...(10) HE3 TRP 42 - H TRP 80 far 0 100 0 - 8.6-11.6 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 - 7.7-9.1 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 6 assignments used, quality = 1.00: * HB2 PHE 79 + H TRP 80 OK 98 100 100 98 2.3-4.1 1.8/7159=55...(16) HA TRP 80 + H TRP 80 OK 94 94 100 100 2.7-2.8 2.9=100 HA ALA 73 - H TRP 80 far 0 90 0 - 8.0-8.7 HB3 TRP 16 - H TRP 80 far 0 99 0 - 8.9-11.0 HA LYS 84 - H TRP 80 far 0 96 0 - 9.0-9.8 HA LYS 98 - H TRP 80 far 0 90 0 - 9.9-12.1 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 2.3-3.9 7146/7150=60, 2518=59...(12) HA LEU 83 - H TRP 80 far 0 92 0 - 7.5-8.1 Violated in 1 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 2.7-4.2 4.5=79, 2.4/7159=75...(20) HE3 TRP 16 - H TRP 80 far 0 100 0 - 5.9-7.6 H LYS 84 - H TRP 80 far 0 85 0 - 6.7-7.1 Violated in 1 structures by 0.00 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 2.7-2.8 2.9=100 HB2 PHE 79 + H TRP 80 OK 93 94 100 99 2.3-4.1 1.8/7159=60, 2.4/7160=45...(16) HB3 TRP 16 - H TRP 80 far 0 100 0 - 8.9-11.0 HA LYS 84 - H TRP 80 far 0 70 0 - 9.0-9.8 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 2.1-2.6 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 2.4-3.5 3.6=88, 2428/7153=38...(12) HA ALA 95 - H TRP 80 far 0 100 0 - 7.6-9.9 Violated in 1 structures by 0.00 A. Peak 7167 from nnoeabs.peaks (7.30, 8.88, 119.68 ppm; 4.52 A): 2 out of 9 assignments used, quality = 0.94: * HE3 TRP 80 + H TRP 80 OK 76 100 80 96 4.3-5.6 4.2/7165=63, 5.9=44...(8) QE PHE 79 + H TRP 80 OK 75 100 75 100 4.8-6.2 2.2/7160=80, 4.4/7159=55...(13) QE PHE 104 - H TRP 80 far 0 99 0 - 6.2-8.6 QD PHE 99 - H TRP 80 far 0 100 0 - 6.3-7.7 HH2 TRP 42 - H TRP 80 far 0 87 0 - 7.1-11.5 HE22 GLN 86 - H TRP 80 far 0 81 0 - 7.1-8.7 HE22 GLN 81 - H TRP 80 far 0 71 0 - 7.7-9.3 HZ3 TRP 42 - H TRP 80 far 0 65 0 - 9.1-12.4 H ASN 20 - H TRP 80 far 0 99 0 - 9.8-11.9 Violated in 5 structures by 0.01 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 2.7-2.9 3.0=100 HA2 GLY 106 - H ALA 93 far 0 100 0 - 6.3-14.2 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 2 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 - 8.1-10.3 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 3 assignments used, quality = 1.00: * H GLU 94 + H ALA 93 OK 100 100 100 100 2.7-3.0 7177=100, 7179/2.9=85...(6) HE22 GLN 96 - H ALA 93 far 0 100 0 - 7.2-9.3 HE3 TRP 16 - H ALA 93 far 0 70 0 - 7.6-12.1 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 2.7-3.0 7174=78, 2.9/7179=76...(6) 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 3.5-3.6 3.6=100 HA2 GLY 106 - H GLU 94 far 0 100 0 - 9.0-16.3 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 2.1-2.6 2587=81, 10095/3.0=39...(8) HB3 LYS 98 - H GLU 94 far 0 100 0 - 6.5-8.7 HG LEU 83 - H GLU 94 far 0 59 0 - 9.3-12.6 HG3 LYS 88 - H GLU 94 far 0 99 0 - 10.0-13.8 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 2.7-2.9 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): 2 out of 4 assignments used, quality = 0.99: * HB2 GLU 94 + H GLU 94 OK 98 100 100 98 3.5-3.6 3.9=61, 3.0/7184=50...(11) HB ILE 90 + H GLU 94 OK 36 100 70 52 3.0-8.0 3.2/10108=28...(4) HG13 ILE 90 - H GLU 94 far 8 84 10 - 3.1-8.2 HB3 GLN 89 - H GLU 94 far 0 84 0 - 9.7-13.2 Violated in 16 structures by 0.11 A. Peak 7182 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 1.9-2.6 2609=57, 1.8/7184=54...(14) * HB3 GLU 94 + H GLU 94 OK 97 100 100 97 2.3-3.0 1632=46, 1.8/7181=41...(15) HG12 ILE 90 - H GLU 94 far 10 96 10 - 3.5-8.0 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 1.9-2.6 2609=57, 1.8/7184=54...(14) HB3 GLU 94 + H GLU 94 OK 97 100 100 97 2.3-3.0 1632=46, 1.8/7181=41...(15) HG12 ILE 90 - H GLU 94 far 10 99 10 - 3.5-8.0 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 4 assignments used, quality = 1.00: * HG3 GLU 94 + H GLU 94 OK 100 100 100 100 2.0-3.4 2616=80, 1.8/2609=67...(11) HG2 GLN 96 - H GLU 94 far 0 98 0 - 5.5-8.0 HG3 GLN 89 - H GLU 94 far 0 95 0 - 7.8-12.4 HG2 GLN 89 - H GLU 94 far 0 100 0 - 9.2-13.3 Violated in 5 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 2.5-2.9 7190=88, 2615/2609=32...(10) 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 = 1.00: * H GLN 96 + H GLU 94 OK 100 100 100 100 3.9-4.3 7203/7185=78, 7201=69...(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 2.5-2.9 7185=100, 2609/2615=35...(10) HE3 TRP 16 - H ALA 95 far 0 70 0 - 5.5-9.1 HE22 GLN 96 - H ALA 95 far 0 100 0 - 7.1-8.6 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 4 assignments used, quality = 1.00: * HB2 GLU 94 + H ALA 95 OK 100 100 100 100 3.1-4.0 4.2=100 HB ILE 90 + H ALA 95 OK 63 100 65 97 2.3-7.5 3.2/11184=51, ~8522=32...(10) HG13 ILE 90 + H ALA 95 OK 62 84 75 98 3.2-7.1 2.1/11184=60, ~8522=45...(8) HB3 GLN 89 - H ALA 95 far 0 84 0 - 9.5-11.6 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 2.3-4.2 4.2=88, 3.9/7185=58...(11) HG2 GLU 94 + H ALA 95 OK 100 100 100 100 3.8-4.5 2615=79, 2610/3.6=66...(11) HG12 ILE 90 + H ALA 95 OK 28 96 30 96 3.9-7.5 2.1/11184=50, ~8522=38...(8) HB VAL 102 - H ALA 95 far 0 59 0 - 8.3-10.6 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 3.8-4.5 2615=79, 2610/3.6=66...(11) HB3 GLU 94 + H ALA 95 OK 100 100 100 100 2.3-4.2 4.2=88, 3.9/7185=58...(11) HG12 ILE 90 + H ALA 95 OK 28 99 30 96 3.9-7.5 2.1/11184=50, ~8522=38...(8) 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 - 8.4-11.8 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 3.1-4.1 2581=72, 2583/7208=62...(6) HA2 GLY 106 - H GLN 96 far 0 100 0 - 7.1-13.9 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 = 0.99: * H GLU 94 + H GLN 96 OK 98 100 100 98 3.9-4.3 7186=64, 7185/7203=62...(5) HE22 GLN 96 + H GLN 96 OK 44 100 45 98 4.4-6.1 3.5/7209=55, 3.5/7210=54...(6) HE3 TRP 16 - H GLN 96 far 0 70 0 - 6.1-9.9 Violated in 2 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 2 assignments used, quality = 1.00: * HA ALA 95 + H GLN 96 OK 100 100 100 100 3.5-3.5 3.6=100 HB3 TRP 80 - H GLN 96 far 0 100 0 - 9.9-13.0 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 2.5-2.9 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 3 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 0 77 0 - 5.1-5.4 HB3 PHE 79 - H GLN 96 far 0 79 0 - 9.7-11.8 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 1 assignment used, quality = 1.00: * HB2 GLN 96 + H GLN 96 OK 100 100 100 100 2.1-3.6 4.0=78, 1.8/7208=78...(8) 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 2 assignments used, quality = 0.99: * HB3 GLN 96 + H GLN 96 OK 99 100 100 99 2.1-3.4 4.0=70, 1.8/7207=69...(8) HB VAL 103 - H GLN 96 far 0 100 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 7209 from nnoeabs.peaks (2.27, 7.97, 115.44 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 96 + H GLN 96 OK 100 100 100 100 2.7-4.5 1.8/7210=73, 3.0/7208=68...(9) HG3 GLU 94 - H GLN 96 far 5 98 5 - 4.4-6.5 Violated in 6 structures by 0.03 A. Peak 7210 from nnoeabs.peaks (2.20, 7.97, 115.44 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + H GLN 96 OK 100 100 100 100 2.1-4.5 2669=86, 1.8/7209=79...(9) HB VAL 102 - H GLN 96 far 0 99 0 - 6.5-9.0 Violated in 3 structures by 0.03 A. Peak 7213 from nnoeabs.peaks (7.43, 7.97, 115.44 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 97 + H GLN 96 OK 99 100 100 99 2.5-2.8 7231=90, 4.1/7208=45...(8) HZ3 TRP 16 - H GLN 96 far 0 96 0 - 6.9-10.8 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 4 assignments used, quality = 1.00: * HG2 GLN 96 + HE21 GLN 96 OK 100 100 100 100 3.1-4.1 3.5=100 HG2 GLU 101 - HE21 GLN 96 far 0 95 0 - 8.6-14.4 HG3 GLU 101 - HE21 GLN 96 far 0 94 0 - 8.6-14.4 HG2 GLN 72 - HE21 GLN 96 far 0 79 0 - 9.8-18.0 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 10 99 10 - 4.9-9.9 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 - 8.2-10.0 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 2.1-4.1 3.5=100 HG2 GLU 101 - HE22 GLN 96 far 0 95 0 - 7.6-14.0 HG3 GLU 101 - HE22 GLN 96 far 0 94 0 - 7.7-14.0 HB3 GLN 72 - HE22 GLN 96 far 0 98 0 - 9.4-15.1 HG2 GLN 72 - HE22 GLN 96 far 0 79 0 - 9.5-16.3 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 2.1-3.7 3.5=100 HB VAL 102 - HE22 GLN 96 far 5 99 5 - 4.5-9.4 Violated in 1 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 2.5-2.8 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 3.5-3.6 3.6=94, 3.0/7213=49...(8) HA2 GLY 97 + H GLY 97 OK 77 77 100 100 2.8-3.0 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 2.9-4.1 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 2.4-4.1 4.1=100 HB VAL 103 - H GLY 97 far 0 100 0 - 9.3-12.5 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 2.7-5.4 4.9=100 HG3 GLU 94 + H GLY 97 OK 75 98 85 90 5.7-6.6 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 3.4-5.1 4.9=100 HB VAL 102 - H GLY 97 far 0 99 0 - 7.4-8.7 Violated in 0 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 2.8-3.0 3.0=100 HA GLN 96 + H GLY 97 OK 71 77 100 92 3.5-3.6 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 2.3-2.5 3.0=100 HB3 TRP 16 - H GLY 97 far 0 99 0 - 8.2-11.8 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 2.4-3.2 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 2.4-3.2 7241=84, 10141/10142=31...(4) HZ3 TRP 16 - H LYS 98 far 0 96 0 - 7.4-11.6 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 2.8-3.4 3.6=100 HA GLN 96 + H LYS 98 OK 42 77 100 54 3.7-4.3 3.6/7243=51, 11258/4.7=5 HB3 PHE 79 - H LYS 98 far 0 100 0 - 8.3-10.1 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 3.1-3.5 3.6=100 HB2 PHE 79 - H LYS 98 far 0 91 0 - 8.3-10.5 HB3 TRP 16 - H LYS 98 far 0 99 0 - 8.4-12.4 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 5 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 - 8.3-10.5 HB3 TRP 16 - H LYS 98 far 0 71 0 - 8.4-12.4 HB3 SER 105 - H LYS 98 far 0 100 0 - 8.8-15.6 HB2 SER 105 - H LYS 98 far 0 100 0 - 9.3-14.6 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 2.2-3.2 2696=88, 1.8/7248=72...(12) HD3 LYS 98 - H LYS 98 far 0 71 0 - 4.4-5.4 HB VAL 14 - H LYS 98 far 0 87 0 - 7.8-9.5 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 2.2-2.9 2706=97, 1.8/7247=68...(12) QB ALA 93 - H LYS 98 far 0 100 0 - 6.1-7.8 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 4.4-4.8 4.9=100 QG1 VAL 102 - H LYS 98 far 0 87 0 - 6.2-7.2 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 3.9-4.6 4.9=100 QG2 VAL 14 - H LYS 98 far 0 82 0 - 7.7-9.0 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 3.4-3.5 3.5=100 HA ASN 68 - H GLU 101 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (2.37, 8.85, 115.51 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.94: HB2 GLU 101 + H GLU 101 OK 94 96 100 98 3.6-3.7 2843=54, 2838/3.0=47...(12) ! HB2 PRO 100 - H GLU 101 far 0 100 0 - 4.3-4.4 HG2 GLU 75 - H GLU 101 far 0 100 0 - 8.1-9.5 Violated in 20 structures by 0.66 A. Peak 7258 from nnoeabs.peaks (1.99, 8.85, 115.51 ppm; 2.79 A): 2 out of 5 assignments used, quality = 0.87: * HB3 PRO 100 + H GLU 101 OK 69 100 85 81 3.6-3.7 3.9=35, 3.0/7262=33...(6) HG2 PRO 100 + H GLU 101 OK 58 71 100 82 2.7-3.0 2.3/7262=39, 2.3/7261=35...(7) HG3 PRO 100 - H GLU 101 far 0 71 0 - 4.1-4.3 HB2 GLN 72 - H GLU 101 far 0 100 0 - 4.5-7.7 HB VAL 69 - H GLU 101 far 0 88 0 - 9.9-11.7 Violated in 2 structures by 0.01 A. Peak 7259 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.65 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLU 101 + H GLU 101 OK 92 96 100 95 2.9-3.0 1.8/7264=54, 2839/3.0=36...(13) * HG2 PRO 100 + H GLU 101 OK 83 100 100 83 2.7-3.0 2.3/7262=34, 2.3/7261=30...(10) HB3 PRO 100 - H GLU 101 far 0 71 0 - 3.6-3.7 HG3 PRO 100 - H GLU 101 far 0 100 0 - 4.1-4.3 HB2 GLN 72 - H GLU 101 far 0 77 0 - 4.5-7.7 HB VAL 69 - H GLU 101 far 0 99 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 7260 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.65 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLU 101 + H GLU 101 OK 92 96 100 95 2.9-3.0 1.8/7264=54, 2839/3.0=36...(13) HG2 PRO 100 + H GLU 101 OK 83 100 100 83 2.7-3.0 2.3/7262=34, 2.3/7261=30...(10) HB3 PRO 100 - H GLU 101 far 0 71 0 - 3.6-3.7 ! HG3 PRO 100 - H GLU 101 far 0 100 0 - 4.1-4.3 HB2 GLN 72 - H GLU 101 far 0 77 0 - 4.5-7.7 HB VAL 69 - H GLU 101 far 0 99 0 - 9.9-11.7 Violated in 1 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 3.9-3.9 1.8/7262=80, 2787=69...(8) Violated in 20 structures by 0.08 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 2.7-2.8 2795=76, 1.8/7261=66...(8) Violated in 0 structures by 0.00 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 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 7264 from nnoeabs.peaks (2.35, 8.85, 115.51 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.98: * HB2 GLU 101 + H GLU 101 OK 98 100 100 98 3.6-3.7 2843=56, 2838/3.0=49...(13) HB2 PRO 100 - H GLU 101 far 0 96 0 - 4.3-4.4 HG2 GLU 75 - H GLU 101 far 0 93 0 - 8.1-9.5 Violated in 20 structures by 0.66 A. Peak 7265 from nnoeabs.peaks (1.95, 8.85, 115.51 ppm; 2.65 A): 2 out of 4 assignments used, quality = 0.99: * HB3 GLU 101 + H GLU 101 OK 96 100 100 96 2.9-3.0 1.8/7264=54, 2839/3.0=38...(13) HG2 PRO 100 + H GLU 101 OK 79 96 100 82 2.7-3.0 2.3/7262=34, 2.3/7261=30...(10) HG3 PRO 100 - H GLU 101 far 0 96 0 - 4.1-4.3 HB VAL 69 - H GLU 101 far 0 85 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 7266 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLU 101 + H GLU 101 OK 96 100 100 96 2.0-2.4 2857=41, 3.0/7264=39...(14) * HG2 GLU 101 + H GLU 101 OK 93 100 100 93 2.4-2.7 2840/3.0=44, 2857=40...(10) HB3 GLN 72 - H GLU 101 far 0 100 0 - 4.4-7.3 HG2 GLN 72 - H GLU 101 far 0 98 0 - 5.8-8.3 HB2 GLU 75 - H GLU 101 far 0 98 0 - 6.7-8.5 HB3 GLU 75 - H GLU 101 far 0 99 0 - 7.2-9.4 HG2 GLN 96 - H GLU 101 far 0 95 0 - 7.9-12.9 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 7 assignments used, quality = 1.00: * HG3 GLU 101 + H GLU 101 OK 96 100 100 96 2.0-2.4 2864=41, 3.0/7264=39...(14) HG2 GLU 101 + H GLU 101 OK 93 100 100 93 2.4-2.7 2841/3.0=44, 2864=40...(10) HB3 GLN 72 - H GLU 101 far 0 100 0 - 4.4-7.3 HG2 GLN 72 - H GLU 101 far 0 99 0 - 5.8-8.3 HB2 GLU 75 - H GLU 101 far 0 98 0 - 6.7-8.5 HB3 GLU 75 - H GLU 101 far 0 98 0 - 7.2-9.4 HG2 GLN 96 - H GLU 101 far 0 94 0 - 7.9-12.9 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 2.1-2.3 7270=52, 2842/3.0=34...(13) H GLN 72 - H GLU 101 far 0 100 0 - 7.2-9.2 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 2.1-2.3 7268=100, 3.0/2842=54...(13) H LYS 13 - H VAL 102 far 0 100 0 - 8.0-9.2 H SER 105 - H VAL 102 far 0 99 0 - 9.3-10.8 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 3.2-3.6 3.6=100 HA VAL 103 + H VAL 102 OK 32 70 80 57 4.9-5.7 ~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 3.9-4.5 4.1=100 HB2 PRO 100 + H VAL 102 OK 72 96 75 99 5.6-6.4 3.9/7268=83...(4) HG2 GLU 75 - H VAL 102 far 0 93 0 - 8.0-9.8 HB2 ASP 26 - H VAL 102 far 0 70 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 7273 from nnoeabs.peaks (1.95, 7.76, 123.66 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 101 + H VAL 102 OK 100 100 100 100 2.5-3.7 4.1=100 HG2 PRO 100 + H VAL 102 OK 82 96 100 85 4.8-5.1 3.8/10172=54...(6) HG3 PRO 100 - H VAL 102 far 0 96 0 - 6.1-6.3 HB VAL 69 - H VAL 102 far 0 85 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 7274 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.27 A): 3 out of 8 assignments used, quality = 1.00: HG3 GLU 101 + H VAL 102 OK 100 100 100 100 3.4-4.1 3.0/2856=74...(11) * HG2 GLU 101 + H VAL 102 OK 100 100 100 100 4.2-4.7 2840/2842=80...(8) HB3 GLN 72 + H VAL 102 OK 30 100 35 85 3.9-6.5 10491/7268=58...(8) HG2 GLN 72 - H VAL 102 poor 20 98 20 - 4.4-8.2 HB2 GLU 75 - H VAL 102 far 0 98 0 - 6.0-8.2 HB3 GLU 75 - H VAL 102 far 0 99 0 - 7.2-9.5 HG2 GLN 96 - H VAL 102 far 0 95 0 - 7.4-12.3 HB2 ASP 26 - H VAL 102 far 0 59 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 7275 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.27 A): 3 out of 8 assignments used, quality = 1.00: * HG3 GLU 101 + H VAL 102 OK 100 100 100 100 3.4-4.1 3.0/2856=74...(11) HG2 GLU 101 + H VAL 102 OK 100 100 100 100 4.2-4.7 2841/2842=80...(8) HB3 GLN 72 + H VAL 102 OK 30 100 35 85 3.9-6.5 10491/7268=58...(8) HG2 GLN 72 - H VAL 102 poor 20 99 20 - 4.4-8.2 HB2 GLU 75 - H VAL 102 far 0 98 0 - 6.0-8.2 HB3 GLU 75 - H VAL 102 far 0 98 0 - 7.2-9.5 HG2 GLN 96 - H VAL 102 far 0 94 0 - 7.4-12.3 HB2 ASP 26 - H VAL 102 far 0 61 0 - 9.7-12.4 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 2 assignments used, quality = 0.98: * HB VAL 102 + H VAL 102 OK 98 100 100 98 2.6-2.8 4.0=80, 2.1/2889=77...(7) HG3 GLN 96 - H VAL 102 far 0 99 0 - 7.2-11.2 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 - 8.0-10.0 QB ALA 24 - H VAL 102 far 0 79 0 - 9.7-10.7 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 8 assignments used, quality = 1.00: * QG2 VAL 102 + H VAL 102 OK 100 100 100 100 1.9-2.7 2889=100, 2.1/7277=60...(16) QG1 VAL 103 - H VAL 102 far 0 73 0 - 4.9-6.7 QG2 ILE 11 - H VAL 102 far 0 98 0 - 5.1-6.5 QD1 LEU 12 - H VAL 102 far 0 100 0 - 6.5-7.6 HD2 LYS 98 - H VAL 102 far 0 81 0 - 7.1-8.7 QG2 VAL 25 - H VAL 102 far 0 99 0 - 8.0-9.3 QG2 ILE 23 - H VAL 102 far 0 65 0 - 8.1-9.0 QD1 LEU 51 - H VAL 102 far 0 94 0 - 9.9-12.0 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 - 8.4-9.5 HA3 GLY 106 - H VAL 103 far 0 99 0 - 9.9-12.9 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 = 1.00: * QG1 VAL 102 + H VAL 103 OK 100 100 100 100 1.9-2.5 2888=100, 3.2/2876=68...(9) QB ALA 24 - H VAL 103 far 0 79 0 - 6.2-7.3 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 10 assignments used, quality = 1.00: * QG2 VAL 102 + H VAL 103 OK 99 100 100 99 3.9-4.1 4.3=74, 2.1/2888=70...(6) QG2 ILE 11 + H VAL 103 OK 75 98 85 91 3.8-5.7 8736=72, 8061/3.5=51...(4) QG1 VAL 103 + H VAL 103 OK 73 73 100 100 1.9-3.9 3.9=100 QD1 LEU 12 - H VAL 103 far 0 100 0 - 5.1-5.8 QG2 VAL 25 - H VAL 103 far 0 99 0 - 6.1-7.6 QG2 ILE 23 - H VAL 103 far 0 65 0 - 6.3-7.6 QD1 LEU 51 - H VAL 103 far 0 94 0 - 8.5-10.2 HG LEU 15 - H VAL 103 far 0 100 0 - 9.0-12.0 QD1 LEU 109 - H VAL 103 far 0 100 0 - 9.4-19.1 HD2 LYS 98 - H VAL 103 far 0 81 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 7287 from nnoeabs.peaks (4.39, 8.37, 126.73 ppm; 4.70 A): 1 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 far 0 70 0 - 5.7-6.5 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 2.5-3.8 2900=100, 2.1/2910=50...(11) HB3 LEU 12 + H VAL 103 OK 85 100 95 90 3.1-4.8 11265/2876=34, 10856=29...(8) HB VAL 76 - H VAL 103 far 0 87 0 - 6.8-8.1 HB3 GLN 96 - H VAL 103 far 0 100 0 - 8.6-11.4 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 11 assignments used, quality = 1.00: * QG1 VAL 103 + H VAL 103 OK 99 100 100 99 1.9-3.9 3.9=76, 2.1/2900=60...(12) QG2 VAL 103 + H VAL 103 OK 86 87 100 99 1.9-3.3 3.9=76, 2.1/2900=60...(13) QG2 VAL 102 + H VAL 103 OK 70 73 100 95 3.9-4.1 2.1/2888=59, 4.3=57...(6) QG2 ILE 11 + H VAL 103 OK 40 92 55 78 3.8-5.7 8736=51, 8061/3.5=40...(4) QD1 LEU 12 - H VAL 103 far 0 85 0 - 5.1-5.8 QG2 VAL 25 - H VAL 103 far 0 87 0 - 6.1-7.6 QG1 VAL 69 - H VAL 103 far 0 91 0 - 6.4-9.2 QD1 LEU 51 - H VAL 103 far 0 97 0 - 8.5-10.2 HG LEU 15 - H VAL 103 far 0 77 0 - 9.0-12.0 QD1 LEU 109 - H VAL 103 far 0 77 0 - 9.4-19.1 HD2 LYS 98 - H VAL 103 far 0 100 0 - 9.9-12.0 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 5 assignments used, quality = 1.00: * QG2 VAL 103 + H VAL 103 OK 100 100 100 100 1.9-3.3 3.9=77, 2.1/2900=61...(13) QG1 VAL 103 + H VAL 103 OK 86 87 100 99 1.9-3.9 3.9=77, 2.1/2900=61...(12) QG1 VAL 69 - H VAL 103 far 0 100 0 - 6.4-9.2 QD1 LEU 51 - H VAL 103 far 0 61 0 - 8.5-10.2 HD2 LYS 98 - H VAL 103 far 0 81 0 - 9.9-12.0 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 2.1-2.4 2921=100, 10731/3.0=41...(9) 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 3 assignments used, quality = 1.00: * HB2 PHE 104 + H SER 105 OK 100 100 100 100 2.5-4.3 4.4=100 HB3 PHE 104 + H SER 105 OK 100 100 100 100 2.4-3.9 4.4=100 HB3 HIS 111 - H SER 105 far 0 96 0 - 8.9-20.1 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 3 assignments used, quality = 1.00: * HB3 PHE 104 + H SER 105 OK 100 100 100 100 2.4-3.9 4.4=100 HB2 PHE 104 + H SER 105 OK 100 100 100 100 2.5-4.3 4.4=100 HB3 HIS 111 - H SER 105 far 0 98 0 - 8.9-20.1 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 - 8.5-11.5 HA LEU 12 - H SER 105 far 0 96 0 - 9.1-13.2 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 5 assignments used, quality = 1.00: HB3 SER 105 + H SER 105 OK 100 100 100 100 2.1-3.8 3.9=100 * HB2 SER 105 + H SER 105 OK 100 100 100 100 2.2-3.8 3.9=100 HB3 TRP 16 - H SER 105 poor 14 71 20 - 4.2-11.0 HB3 SER 107 - H SER 105 far 0 63 0 - 7.0-10.7 HA LYS 98 - H SER 105 far 0 100 0 - 9.7-15.5 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 5 assignments used, quality = 1.00: * HB3 SER 105 + H SER 105 OK 100 100 100 100 2.1-3.8 3.9=100 HB2 SER 105 + H SER 105 OK 100 100 100 100 2.2-3.8 3.9=100 HB3 TRP 16 - H SER 105 poor 14 70 20 - 4.2-11.0 HB3 SER 107 - H SER 105 far 0 65 0 - 7.0-10.7 HA LYS 98 - H SER 105 far 0 100 0 - 9.7-15.5 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 poor 19 93 20 - 5.1-8.8 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 2.2-3.7 3.5=100 HB2 ASP 18 - HD21 ASN 108 far 0 73 0 - 9.0-31.2 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 2.1-4.1 3.5=100 Violated in 1 structures by 0.01 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 - 5.6-27.6 H LEU 17 - HD21 ASN 108 far 0 71 0 - 8.2-26.0 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 3 assignments used, quality = 1.00: * HB2 ASN 108 + HD22 ASN 108 OK 100 100 100 100 2.7-4.1 3.5=100 HB2 ASP 18 - HD22 ASN 108 far 0 73 0 - 8.2-32.9 HB3 ASP 18 - HD22 ASN 108 far 0 68 0 - 9.5-34.0 Violated in 4 structures by 0.01 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 2 assignments used, quality = 1.00: * HD21 ASN 108 + HD22 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 20 - HD22 ASN 108 far 0 100 0 - 9.2-34.9 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 3 assignments used, quality = 1.00: * HA ASN 108 + H LEU 109 OK 100 100 100 100 2.1-3.6 3.6=100 HA SER 105 - H LEU 109 far 0 93 0 - 6.0-13.2 HA LEU 36 - H LEU 109 far 0 84 0 - 9.2-28.3 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 5 assignments used, quality = 1.00: * HA LEU 109 + H LEU 109 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 38 - H LEU 109 far 0 92 0 - 5.8-27.3 HA3 GLY 106 - H LEU 109 far 0 84 0 - 7.0-10.6 HB THR 74 - H PHE 79 far 0 40 0 - 7.3-8.0 HA ALA 24 - H LEU 109 far 0 100 0 - 9.9-24.9 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 2.5-3.6 4.0=75, 2997/3.0=71...(13) HB ILE 77 - H PHE 79 far 3 59 5 - 4.5-5.2 HD2 LYS 13 - H LEU 109 far 0 100 0 - 7.8-19.4 HD3 LYS 13 - H LEU 109 far 0 100 0 - 7.8-20.7 Violated in 0 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 3.6-4.1 2998/3.0=66, 4.0=65...(12) HG LEU 109 + H LEU 109 OK 90 92 100 97 2.1-4.1 3019=60, 3021/4.0=32...(11) HG13 ILE 77 - H PHE 79 far 0 57 0 - 5.5-6.2 QB ALA 73 - H PHE 79 far 0 44 0 - 7.2-8.0 HB3 LEU 83 - H PHE 79 far 0 66 0 - 8.2-9.6 HD3 LYS 88 - H PHE 79 far 0 39 0 - 8.9-13.1 HB3 LYS 84 - H PHE 79 far 0 35 0 - 9.0-10.5 HD2 LYS 88 - H PHE 79 far 0 39 0 - 9.3-12.7 Violated in 7 structures by 0.02 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 2.1-4.1 3019=65, 3021/4.0=35...(11) HB3 LEU 109 + H LEU 109 OK 91 92 100 99 3.6-4.1 4.0=65, 2998/3.0=60...(12) HG13 ILE 77 - H PHE 79 far 0 33 0 - 5.5-6.2 QB ALA 73 - H PHE 79 far 0 63 0 - 7.2-8.0 HB3 LEU 83 - H PHE 79 far 0 53 0 - 8.2-9.6 HD3 LYS 88 - H PHE 79 far 0 61 0 - 8.9-13.1 HB3 LYS 84 - H PHE 79 far 0 58 0 - 9.0-10.5 HD2 LYS 88 - H PHE 79 far 0 61 0 - 9.3-12.7 Violated in 7 structures by 0.02 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 1.8-3.4 4.7=100 QD2 LEU 17 - H LEU 109 far 15 100 15 - 4.6-25.4 QD1 LEU 17 - H LEU 109 far 5 100 5 - 5.7-24.9 HG LEU 15 - H LEU 109 far 0 100 0 - 6.1-25.2 HD2 LYS 98 - H PHE 79 far 0 49 0 - 6.5-9.5 QG2 ILE 23 - H PHE 79 far 0 33 0 - 6.6-7.3 QG2 VAL 102 - H PHE 79 far 0 66 0 - 6.8-7.7 QG1 VAL 103 - H LEU 109 far 0 77 0 - 7.5-16.9 QD1 LEU 12 - H PHE 79 far 0 65 0 - 8.5-9.7 HB2 LYS 84 - H PHE 79 far 0 66 0 - 9.3-11.8 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 2.4-4.6 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=54, 4.7/7364=43 H ASN 87 - H GLN 89 far 4 29 15 - 3.9-7.2 H LYS 52 - H ALA 73 far 0 36 0 - 8.6-9.8 H PHE 79 - H ALA 73 far 0 41 0 - 8.9-9.4 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 8 assignments used, quality = 0.99: * HA LEU 109 + H GLU 110 OK 99 100 100 99 2.4-3.6 3002=93, 2997/7358=50...(8) HA SER 38 - H GLU 110 far 14 92 15 - 3.7-30.6 HA ASN 87 - H GLN 89 far 2 43 5 - 3.2-6.6 HB THR 74 - H ALA 73 far 0 41 0 - 4.6-4.9 HA VAL 102 - H ALA 73 far 0 59 0 - 6.4-7.9 HA3 GLY 106 - H GLU 110 far 0 84 0 - 8.2-13.9 HA ALA 24 - H ALA 73 far 0 66 0 - 8.4-9.6 HA ALA 24 - H GLU 110 far 0 100 0 - 8.4-27.8 Violated in 1 structures by 0.02 A. Peak 7358 from nnoeabs.peaks (1.48, 8.36, 120.67 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.93: * HB2 LEU 109 + H GLU 110 OK 93 100 100 93 2.3-3.8 2997/7357=57, 4.2=51...(6) HB ILE 77 - H ALA 73 far 0 61 0 - 6.4-7.4 HB3 LEU 51 - H ALA 73 far 0 66 0 - 6.9-8.4 HB2 LEU 36 - H GLU 110 far 0 93 0 - 7.4-28.3 HD3 LYS 13 - H GLU 110 far 0 100 0 - 8.7-22.5 HD2 LYS 13 - H GLU 110 far 0 100 0 - 8.9-22.0 Violated in 14 structures by 0.04 A. Peak 7359 from nnoeabs.peaks (1.55, 8.36, 120.67 ppm; 3.32 A): 3 out of 12 assignments used, quality = 0.95: * HB3 LEU 109 + H GLU 110 OK 86 100 95 90 1.9-4.2 2998/7357=56, 4.2=49...(7) QB ALA 73 + H ALA 73 OK 45 45 100 100 2.0-2.2 2.9=100 HG LEU 109 + H GLU 110 OK 35 92 45 85 4.1-4.9 3.7/7357=43, 2.1/7361=31...(6) HB3 LEU 83 - H GLN 89 poor 13 52 25 - 3.2-7.0 HD2 LYS 88 - H GLN 89 far 3 30 10 - 3.8-6.5 HD3 LYS 88 - H GLN 89 far 3 30 10 - 4.1-5.9 HG LEU 12 - H ALA 73 far 0 49 0 - 5.3-6.0 HG13 ILE 77 - H ALA 73 far 0 59 0 - 5.7-6.6 HB3 LYS 84 - H GLN 89 far 0 27 0 - 6.4-11.2 HG LEU 36 - H GLU 110 far 0 99 0 - 7.3-29.1 HG2 ARG 44 - H GLU 110 far 0 94 0 - 9.3-37.7 HB2 ARG 66 - H ALA 73 far 0 40 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (1.53, 8.36, 120.67 ppm; 3.32 A): 3 out of 11 assignments used, quality = 0.95: HB3 LEU 109 + H GLU 110 OK 78 92 95 90 1.9-4.2 3.0/7357=53, 4.2=49...(7) QB ALA 73 + H ALA 73 OK 65 65 100 100 2.0-2.2 2.9=100 * HG LEU 109 + H GLU 110 OK 39 100 45 86 4.1-4.9 3.7/7357=43, 2.1/7361=31...(6) HB3 LEU 83 - H GLN 89 poor 10 42 25 - 3.2-7.0 HD2 LYS 88 - H GLN 89 far 5 48 10 - 3.8-6.5 HD3 LYS 88 - H GLN 89 far 5 48 10 - 4.1-5.9 HG LEU 12 - H ALA 73 far 0 66 0 - 5.3-6.0 HG13 ILE 77 - H ALA 73 far 0 34 0 - 5.7-6.6 HB3 LYS 84 - H GLN 89 far 0 46 0 - 6.4-11.2 HG LEU 36 - H GLU 110 far 0 75 0 - 7.3-29.1 HG2 ARG 44 - H GLU 110 far 0 61 0 - 9.3-37.7 Violated in 0 structures by 0.00 A. Peak 7361 from nnoeabs.peaks (0.75, 8.36, 120.67 ppm; 4.17 A): 2 out of 8 assignments used, quality = 0.95: * QD2 LEU 109 + H GLU 110 OK 94 100 95 99 3.1-5.3 3028/7357=79...(6) QD1 ILE 23 + H ALA 73 OK 23 68 35 98 4.6-5.8 8919/3.0=63, 8057/2.9=62...(14) QG2 ILE 90 - H GLN 89 poor 17 37 80 57 2.7-5.7 3.2/9486=25, 3549/4.6=21...(5) QG2 VAL 69 - H ALA 73 far 8 51 15 - 4.7-5.6 QD2 LEU 36 - H GLU 110 far 0 65 0 - 7.8-24.5 HG2 LYS 52 - H ALA 73 far 0 33 0 - 8.5-11.3 QD1 ILE 11 - H GLU 110 far 0 98 0 - 9.1-22.3 QD2 LEU 36 - H ALA 73 far 0 37 0 - 9.7-10.8 Violated in 1 structures by 0.01 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 3.5-4.8 3037/7358=76...(6) QD1 LEU 12 + H ALA 73 OK 67 67 100 100 2.7-3.6 8069/3.0=65, 229/2.9=42...(24) QG2 VAL 102 + H ALA 73 OK 47 68 75 94 4.3-5.5 10711/3.0=58...(10) QD2 LEU 17 - H GLU 110 far 5 100 5 - 4.6-27.9 QD1 LEU 17 - H GLU 110 far 5 100 5 - 4.7-27.3 QG2 VAL 25 - H ALA 73 far 3 67 5 - 4.9-5.8 HG LEU 15 - H GLU 110 far 0 100 0 - 4.9-28.4 QG2 ILE 23 - H ALA 73 far 0 34 0 - 5.5-6.1 QD1 LEU 51 - H ALA 73 far 0 61 0 - 5.9-6.9 HB2 LYS 84 - H GLN 89 far 0 52 0 - 6.4-11.4 QG2 ILE 11 - H ALA 73 far 0 65 0 - 7.9-9.3 QD1 ILE 67 - H ALA 73 far 0 32 0 - 8.0-8.6 QG1 VAL 103 - H ALA 73 far 0 45 0 - 8.3-10.9 QG1 VAL 103 - H GLU 110 far 0 77 0 - 8.9-17.7 QD1 LEU 51 - H GLU 110 far 0 96 0 - 9.1-23.1 QG2 VAL 25 - H GLU 110 far 0 100 0 - 9.3-20.9 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): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 110 + H GLU 110 OK 100 100 100 100 2.1-4.0 3.6=90, 1.8/3057=69...(11) HB2 GLN 89 + H GLN 89 OK 29 32 100 91 3.5-4.0 4.0=68, 1.8/3508=45...(8) HB3 LEU 12 - H ALA 73 far 0 47 0 - 5.0-6.1 HG3 PRO 35 - H GLU 110 far 0 99 0 - 5.5-29.9 HB2 LEU 17 - H GLU 110 far 0 73 0 - 7.8-32.2 HB VAL 103 - H ALA 73 far 0 56 0 - 9.6-12.8 Violated in 2 structures by 0.00 A. Peak 7365 from nnoeabs.peaks (1.83, 8.36, 120.67 ppm; 3.34 A): 2 out of 7 assignments used, quality = 0.99: * HB3 GLU 110 + H GLU 110 OK 99 100 100 99 2.1-3.6 3057=79, 3046/2.9=48...(11) HB2 GLN 89 + H GLN 89 OK 29 34 100 86 3.5-4.0 4.0=58, 1.8/3508=40...(8) HB3 GLN 86 - H GLN 89 far 0 52 0 - 4.6-6.5 HB3 LEU 12 - H ALA 73 far 0 40 0 - 5.0-6.1 HB VAL 76 - H ALA 73 far 0 60 0 - 5.2-6.0 HB2 LEU 17 - H GLU 110 far 0 77 0 - 7.8-32.2 HB ILE 67 - H ALA 73 far 0 60 0 - 9.2-9.9 Violated in 1 structures by 0.00 A. Peak 7366 from nnoeabs.peaks (2.17, 8.36, 120.67 ppm; 3.96 A): 1 out of 7 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 13 34 65 61 3.3-7.4 9486=28, 3556/4.6=18...(6) HB2 PRO 35 - H GLU 110 far 5 94 5 - 4.7-28.3 HB3 GLU 94 - H GLN 89 far 0 47 0 - 6.9-11.2 HG2 GLU 94 - H GLN 89 far 0 44 0 - 7.1-10.7 HB VAL 102 - H ALA 73 far 0 52 0 - 7.5-9.0 HB3 GLU 54 - H GLU 110 far 0 90 0 - 9.4-31.8 Violated in 13 structures by 0.04 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 2.4-4.5 3071=100, 3048/2.9=81...(9) HG2 PRO 35 - H GLU 110 far 0 77 0 - 5.5-29.5 Violated in 4 structures by 0.06 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 2.4-4.6 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=54, 4.7/7364=43 H LEU 70 + H ALA 73 OK 33 33 100 99 4.6-5.2 3.0/2202=59, 3.6/9789=42...(10) H PHE 79 - H ALA 73 far 0 51 0 - 8.9-9.4 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 2.1-3.6 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 4 assignments used, quality = 1.00: * HB3 HIS 111 + H HIS 111 OK 100 100 100 100 2.5-4.0 3.9=100 HD3 ARG 44 - H HIS 111 far 0 91 0 - 7.1-39.3 HD2 ARG 44 - H HIS 111 far 0 92 0 - 8.0-38.6 HE2 LYS 31 - H HIS 111 far 0 100 0 - 9.3-40.5 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 - 4.9-6.2 HA TYR 39 - H ALA 47 far 0 89 0 - 9.0-9.8 Violated in 20 structures by 2.49 A. Peak 7420 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 44 - H ALA 47 far 0 79 0 - 7.5-11.0 HD3 ARG 44 - H ALA 47 far 0 78 0 - 8.3-10.7 Violated in 20 structures by 5.41 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 2 assignments used, quality = 0.00: HD2 ARG 44 - H ALA 47 far 0 83 0 - 7.5-11.0 HD3 ARG 44 - H ALA 47 far 0 82 0 - 8.3-10.7 Violated in 20 structures by 5.30 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 97 100 100 97 4.1-4.5 3.0/10558=53...(13) HG3 LYS 84 + H LYS 84 OK 86 87 100 99 1.9-4.7 3.0/3227=56, 5.1=44...(19) HD3 LYS 84 + H LYS 84 OK 50 92 55 99 1.9-5.9 3.8/3227=46, 3272/2.9=28...(21) HG3 LYS 88 - H LYS 84 far 0 77 0 - 5.4-8.1 HD3 LYS 58 - H GLU 54 far 0 86 0 - 6.9-8.6 Violated in 2 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 4.3-4.6 10579/3.6=81, 4.9=70...(15) QD1 LEU 83 + H LYS 84 OK 59 59 100 100 4.8-5.1 4.9=70, 3.1/10558=66...(13) QD1 ILE 77 - H LEU 51 far 0 38 0 - 5.9-6.5 QD1 ILE 77 - H GLU 54 far 0 73 0 - 9.5-10.2 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 4.8-5.1 4.9=61, 3.1/10558=60...(13) QD2 LEU 83 + H LYS 84 OK 59 59 100 99 4.3-4.6 4.9=61, 3.1/10558=60...(15) QD1 ILE 77 - H LEU 51 far 0 43 0 - 5.9-6.5 QD2 LEU 12 - H LEU 51 far 0 35 0 - 8.3-9.8 QD1 ILE 77 - H GLU 54 far 0 81 0 - 9.5-10.2 Violated in 3 structures by 0.00 A. Peak 7451 from nnoeabs.peaks (3.81, 7.66, 120.53 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 84 + H LYS 84 OK 100 100 100 100 2.8-2.9 2.9=100 HA TRP 80 - H LYS 84 far 0 70 0 - 4.9-5.7 HB2 PHE 79 - H LYS 84 far 0 96 0 - 7.9-9.3 HA ALA 73 - H LEU 51 far 0 48 0 - 9.0-10.1 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 11 assignments used, quality = 0.99: * HB2 LYS 84 + H LYS 84 OK 98 100 100 98 2.3-3.6 4.0=60, 1.8/3227=55...(17) QD1 LEU 51 + H GLU 54 OK 61 78 85 92 3.9-5.0 1483/1447=38...(11) QD1 LEU 51 + H LEU 51 OK 40 41 100 99 2.3-4.3 1483/2.9=56, 1485/4.0=42...(17) QG2 VAL 25 - H LEU 51 far 0 47 0 - 5.6-6.5 QD1 LEU 12 - H LEU 51 far 0 47 0 - 6.1-7.4 QG2 VAL 25 - H GLU 54 far 0 86 0 - 6.2-7.3 QG2 ILE 23 - H LEU 51 far 0 26 0 - 6.5-7.8 QD1 LEU 12 - H GLU 54 far 0 87 0 - 8.1-9.4 QD1 ILE 67 - H GLU 54 far 0 50 0 - 8.3-9.8 QD1 ILE 67 - H LEU 51 far 0 25 0 - 8.7-10.3 QG2 ILE 23 - H GLU 54 far 0 54 0 - 9.9-10.9 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 = 0.97: * HB3 LYS 84 + H LYS 84 OK 94 100 100 94 2.1-2.8 3227=52, 1.8/7452=31...(17) HB3 LEU 83 + H LYS 84 OK 44 59 85 88 2.9-4.2 4.2=45, 4.0/10560=29...(10) HB3 LEU 51 + H LEU 51 OK 26 27 100 95 2.0-3.5 4.0=52, 3.1/1474=23...(17) HB3 LEU 51 - H GLU 54 far 0 56 0 - 5.0-5.8 QB ALA 73 - H LEU 51 far 0 47 0 - 5.8-6.5 HD3 LYS 88 - H LYS 84 far 0 100 0 - 6.1-9.0 HD2 LYS 88 - H LYS 84 far 0 100 0 - 6.2-9.1 HB3 LYS 58 - H GLU 54 far 0 54 0 - 7.9-9.4 QB ALA 73 - H GLU 54 far 0 87 0 - 8.5-9.1 HG LEU 12 - H LEU 51 far 0 46 0 - 9.5-10.8 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 2.3-4.7 3.0/3227=57, 5.1=45...(15) HD2 LYS 84 + H LYS 84 OK 74 100 75 99 3.6-5.8 3.8/3227=47, 3209/2.9=30...(20) HB2 LEU 83 + H LYS 84 OK 73 73 100 99 3.0-4.2 4.2=80, 1.8/10558=68...(13) HD2 LYS 52 - H LEU 51 far 0 24 0 - 5.2-6.6 HG13 ILE 23 - H LEU 51 far 0 38 0 - 5.8-7.0 HG2 LYS 88 - H LYS 84 far 0 99 0 - 6.1-9.0 HD2 LYS 52 - H GLU 54 far 0 49 0 - 6.5-7.5 HB2 LEU 12 - H LEU 51 far 0 36 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.38, 7.66, 120.53 ppm; 3.90 A): 3 out of 7 assignments used, quality = 1.00: * HG3 LYS 84 + H LYS 84 OK 99 100 100 99 1.9-4.7 3.0/3227=57, 5.1=46...(18) HG LEU 83 + H LYS 84 OK 84 87 100 97 4.1-4.5 3.0/10558=55...(13) HD3 LYS 84 + H LYS 84 OK 59 100 60 99 1.9-5.9 3.8/3227=48, 3272/2.9=32...(20) HB3 LYS 52 - H GLU 54 far 12 77 15 - 4.6-5.8 HB3 LYS 52 - H LEU 51 far 6 40 15 - 4.7-6.2 HB2 LYS 88 - H LYS 84 far 0 96 0 - 5.1-6.9 HD3 LYS 58 - H GLU 54 far 0 83 0 - 6.9-8.6 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 100 100 100 100 2.3-4.7 3.0/3227=66, 5.1=58...(15) * HD2 LYS 84 + H LYS 84 OK 90 100 90 100 3.6-5.8 3.8/3227=56, 3261/2.9=34...(20) HB2 LEU 83 + H LYS 84 OK 63 63 100 100 3.0-4.2 4.2=100 HG13 ILE 23 - H LEU 51 far 0 33 0 - 5.8-7.0 HG2 LYS 88 - H LYS 84 far 0 100 0 - 6.1-9.0 HB2 LEU 12 - H LEU 51 far 0 40 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (1.37, 7.66, 120.53 ppm; 3.90 A): 3 out of 7 assignments used, quality = 1.00: HG3 LYS 84 + H LYS 84 OK 99 100 100 99 1.9-4.7 3.0/3227=57, 5.1=46...(18) HG LEU 83 + H LYS 84 OK 89 92 100 97 4.1-4.5 3.0/10558=55...(13) * HD3 LYS 84 + H LYS 84 OK 60 100 60 99 1.9-5.9 3.8/3227=48, 3272/2.9=32...(20) HB3 LYS 52 - H GLU 54 far 11 72 15 - 4.6-5.8 HB3 LYS 52 - H LEU 51 far 6 37 15 - 4.7-6.2 HB2 LYS 88 - H LYS 84 far 0 92 0 - 5.1-6.9 HD3 LYS 58 - H GLU 54 far 0 86 0 - 6.9-8.6 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 = 0.94: * H ASN 85 + H LYS 84 OK 94 100 100 94 2.4-2.8 7462=81, 7464/4.0=33...(7) H ILE 90 - H LYS 84 far 0 92 0 - 6.6-9.5 H ILE 23 - H LEU 51 far 0 25 0 - 7.2-8.4 H ALA 45 - H LEU 51 far 0 27 0 - 8.9-10.6 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 3 assignments used, quality = 1.00: * H LYS 84 + H ASN 85 OK 100 100 100 100 2.4-2.8 7460=100, 4.0/7464=38...(7) HD21 ASN 20 - H ALA 45 far 0 26 0 - 6.2-10.6 QD PHE 79 - H ASN 85 far 0 81 0 - 7.8-9.0 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 3.5-3.6 3.6=100 HA TRP 80 - H ASN 85 far 0 69 0 - 7.2-7.9 HB2 PHE 79 - H ASN 85 far 0 96 0 - 9.7-10.9 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 2.5-4.1 4.7=91, 1.8/7465=73, 4.0/7460=64 QD1 LEU 17 - H ALA 45 far 0 35 0 - 7.4-9.4 QD1 LEU 51 - H ALA 45 far 0 29 0 - 8.3-12.4 QD2 LEU 17 - H ALA 45 far 0 35 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (1.52, 8.77, 119.80 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.97: * HB3 LYS 84 + H ASN 85 OK 97 100 100 97 2.4-4.0 4.7=76, 1.8/7464=70 HB3 LEU 83 - H ASN 85 poor 16 59 35 75 5.0-6.0 4.2/7460=55...(4) HD2 LYS 88 - H ASN 85 far 0 100 0 - 6.3-9.1 HD3 LYS 88 - H ASN 85 far 0 100 0 - 6.6-9.1 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 - 8.8-10.1 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 2.2-3.7 3311=100, 7493/7491=46 HE2 LYS 88 - H ASN 85 far 0 92 0 - 6.3-10.0 HE3 LYS 88 - H ASN 85 far 0 96 0 - 7.7-9.9 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 2.5-3.7 4.0=100 HB2 TRP 42 - H ALA 45 poor 17 30 95 61 3.3-5.3 3.0/9240=24, 8300/2.9=21...(6) HB3 TRP 42 - H ALA 45 poor 14 30 80 61 3.4-6.3 3.0/9240=24, ~8300=18...(6) HB3 ASP 46 - H ALA 45 far 0 29 0 - 5.7-7.1 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 2.0-2.6 7491=100, 7493/3311=40...(7) H LEU 83 + H ASN 85 OK 48 65 95 77 4.2-4.7 3.6/10391=43...(7) HD22 ASN 87 - H ASN 85 far 0 98 0 - 7.3-8.0 H GLN 49 - H ALA 45 far 0 33 0 - 7.5-8.7 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 2.6-4.0 3.5=100 HE2 LYS 88 - HD21 ASN 85 far 0 92 0 - 6.5-12.9 HE3 LYS 88 - HD21 ASN 85 far 0 96 0 - 7.6-12.4 HB3 ASN 78 - HD21 ASN 85 far 0 100 0 - 8.2-12.4 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 2.1-3.6 3.5=100 HE2 LYS 88 - HD22 ASN 85 far 0 92 0 - 7.1-11.7 HB3 ASN 78 - HD22 ASN 85 far 0 100 0 - 8.2-11.3 HE3 LYS 88 - HD22 ASN 85 far 0 96 0 - 8.7-11.9 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 0.01 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 - 7.3-10.5 HZ PHE 79 - HD22 ASN 85 far 0 61 0 - 9.6-12.5 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 2.0-2.6 7477=64, 3311/7493=39...(7) H ILE 90 - H GLN 86 far 0 92 0 - 7.5-10.5 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 3.3-3.6 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 2.4-4.3 4.4=92, 1.8/7494=79...(8) HE2 LYS 88 - H GLN 86 far 9 92 10 - 4.8-8.1 HE3 LYS 88 - H GLN 86 far 0 96 0 - 5.6-8.1 Violated in 0 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 2.9-4.3 4.4=86, 1.8/7493=74...(4) Violated in 4 structures by 0.01 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 - 4.3-4.8 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 2.3-3.7 1.8/7499=68, 4.0=55...(16) HG2 GLN 86 + H GLN 86 OK 92 92 100 100 2.7-3.5 1.8/7501=66, 3352=64...(16) HG2 GLN 89 - H GLN 86 far 0 93 0 - 5.5-9.8 HG3 GLN 89 - H GLN 86 far 0 79 0 - 6.5-11.3 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 = 1.00: * HB3 GLN 86 + H GLN 86 OK 100 100 100 100 2.5-3.6 3343=73, 3.0/7501=51...(15) HB2 GLN 89 - H GLN 86 far 0 82 0 - 8.3-10.8 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 2.7-3.5 3352=64, 1.8/7501=62...(16) HB2 GLN 86 + H GLN 86 OK 91 92 100 99 2.3-3.7 1.8/7499=65, 4.0=51...(16) HG2 GLN 89 - H GLN 86 far 0 59 0 - 5.5-9.8 Violated in 1 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 1.9-2.8 1.8/3352=64, 3361=60...(17) HG3 GLN 81 - H GLN 86 far 0 99 0 - 6.5-10.0 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 3.3-4.5 7519/7501=89...(8) QE PHE 79 - H GLN 86 far 0 70 0 - 7.1-8.7 HE3 TRP 80 - H GLN 86 far 0 79 0 - 8.0-10.3 HZ PHE 79 - H GLN 86 far 0 88 0 - 8.1-10.0 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 = 1.00: * H ASN 87 + H GLN 86 OK 100 100 100 100 2.1-2.5 7522=100, 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): 0 out of 7 assignments used, quality = 0.00: H LEU 83 - HE21 GLN 86 poor 20 65 30 - 3.9-5.9 ! H GLN 86 - HE21 GLN 86 far 0 100 0 - 4.9-5.9 HD22 ASN 87 - HE21 GLN 89 far 0 52 0 - 6.8-12.0 H GLN 86 - HE21 GLN 89 far 0 55 0 - 7.2-12.3 H LEU 83 - HE21 GLN 89 far 0 29 0 - 7.2-12.4 H ALA 95 - HE21 GLN 89 far 0 43 0 - 9.7-14.1 HD21 ASN 78 - HE21 GLN 86 far 0 100 0 - 9.9-12.9 Violated in 20 structures by 1.08 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 94 100 95 99 3.9-4.5 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 2.1-3.4 3.5=100 HB2 GLN 19 - HE21 GLN 89 far 0 55 0 - 7.4-16.8 HB2 GLN 86 - HE21 GLN 89 far 0 55 0 - 8.4-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 93 0 - 8.9-11.2 HB3 GLU 75 - HE21 GLN 86 far 0 100 0 - 9.3-12.7 HG3 GLU 94 - HE21 GLN 89 far 0 51 0 - 9.5-14.5 HG2 GLN 86 - HE21 GLN 89 far 0 45 0 - 9.7-14.0 HG3 GLN 89 - HE21 GLN 86 far 0 79 0 - 9.8-11.8 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 3.6-4.1 4.6=100 HB2 GLN 89 + HE21 GLN 89 OK 39 39 100 100 2.0-4.5 4.5=100 HB3 GLN 86 - HE21 GLN 89 far 0 55 0 - 7.0-11.0 HB2 LEU 17 - HE21 GLN 89 far 0 39 0 - 8.2-15.0 HB2 GLN 89 - HE21 GLN 86 far 0 82 0 - 9.6-12.0 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 63 92 70 98 3.9-4.5 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) HB2 GLN 19 - HE21 GLN 89 far 0 43 0 - 7.4-16.8 HB2 GLN 86 - HE21 GLN 89 far 0 45 0 - 8.4-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 59 0 - 8.9-11.2 HB3 GLU 75 - HE21 GLN 86 far 0 97 0 - 9.3-12.7 HG3 GLU 94 - HE21 GLN 89 far 0 33 0 - 9.5-14.5 HG2 GLN 86 - HE21 GLN 89 far 0 55 0 - 9.7-14.0 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 3.5-3.6 3.5=78, 7519/1.7=71...(13) HG3 GLN 81 - HE21 GLN 89 far 0 53 0 - 7.9-18.5 HG3 GLN 86 - HE21 GLN 89 far 0 55 0 - 8.5-13.3 HG3 GLN 81 - HE21 GLN 86 far 0 99 0 - 8.6-11.8 Violated in 20 structures by 0.27 A. Peak 7512 from nnoeabs.peaks (7.27, 6.76, 112.58 ppm; 2.40 A): 1 out of 9 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 far 7 70 10 - 2.5-5.3 HZ PHE 79 - HE21 GLN 86 far 0 88 0 - 3.7-7.0 H ASN 20 - HE21 GLN 89 far 0 26 0 - 6.7-15.9 HE3 TRP 80 - HE21 GLN 89 far 0 37 0 - 7.9-15.6 HE22 GLN 86 - HE21 GLN 89 far 0 55 0 - 8.5-12.9 QD PHE 99 - HE21 GLN 86 far 0 79 0 - 9.3-11.7 QE PHE 79 - HE21 GLN 89 far 0 31 0 - 9.3-12.1 HE3 TRP 80 - HE21 GLN 86 far 0 79 0 - 9.4-12.0 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 4.9-5.2 3330/7519=89...(10) HA ASN 87 - HE22 GLN 86 far 0 82 0 - 6.6-8.0 Violated in 19 structures by 0.17 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 2.8-4.1 3.0/7519=63, 4.6=50...(14) HG2 GLN 86 + HE22 GLN 86 OK 92 92 100 100 3.4-3.5 3.5=100 HG2 GLN 89 - HE22 GLN 86 far 0 93 0 - 7.6-10.2 HG3 GLN 89 - HE22 GLN 86 far 0 79 0 - 8.8-10.8 HB3 GLU 75 - HE22 GLN 86 far 0 100 0 - 9.9-12.6 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 2.4-3.3 4.6=100 HB2 GLN 89 - HE22 GLN 86 far 0 82 0 - 8.6-11.1 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 3.4-3.5 3.5=87, 1.8/7519=75...(18) HB2 GLN 86 + HE22 GLN 86 OK 89 92 100 97 2.8-4.1 3.0/7519=55, 4.6=40...(14) HG2 GLN 89 - HE22 GLN 86 far 0 59 0 - 7.6-10.2 HB3 GLU 75 - HE22 GLN 86 far 0 97 0 - 9.9-12.6 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 2.2-2.4 3.5=77, 7511/1.7=70...(14) HG3 GLN 81 - HE22 GLN 86 far 0 99 0 - 7.4-10.6 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 3 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 - 8.5-12.9 HD22 ASN 78 - HE22 GLN 86 far 0 96 0 - 9.7-13.8 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): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + H ASN 87 OK 100 100 100 100 2.1-2.5 7504=100, 7499/7525=29...(9) HD22 ASN 87 - H ASN 87 far 0 99 0 - 4.2-4.7 H LEU 83 - H ASN 87 far 0 65 0 - 5.8-6.3 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 = 0.98: * HA GLN 86 + H ASN 87 OK 90 100 100 90 3.2-3.4 3.6=49, 3.0/7522=40...(8) HA ASN 87 + H ASN 87 OK 81 82 100 99 2.3-2.3 2.9=88, 3376/7549=40...(12) 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 4 assignments used, quality = 1.00: * HB2 GLN 86 + H ASN 87 OK 100 100 100 100 3.2-4.4 3342=96, 1.8/7525=77...(8) HG2 GLN 86 + H ASN 87 OK 92 92 100 100 4.7-5.1 3360=81, 1.8/3369=72...(8) HG2 GLN 89 - H ASN 87 far 14 93 15 - 4.2-8.3 HG3 GLN 89 - H ASN 87 far 4 79 5 - 4.7-9.7 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 3.2-4.0 4.6=82, 7499/7522=77...(8) HB2 GLN 89 - H ASN 87 far 0 82 0 - 6.9-9.4 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 3 assignments used, quality = 1.00: * HG2 GLN 86 + H ASN 87 OK 100 100 100 100 4.7-5.1 3360=86, 1.8/3369=70...(8) HB2 GLN 86 + H ASN 87 OK 92 92 100 100 3.2-4.4 3342=85, 1.8/7525=76...(8) HG2 GLN 89 - H ASN 87 far 6 59 10 - 4.2-8.3 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 4.1-4.8 4.9=100 HG3 GLN 81 - H ASN 87 far 0 99 0 - 7.8-11.2 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...(12) HA GLN 86 + H ASN 87 OK 70 82 100 85 3.2-3.4 3.6=42, 3.0/7522=35...(8) 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 3.2-3.3 3377=100, 1.8/3384=71...(7) HE2 LYS 84 - H ASN 87 far 0 100 0 - 6.0-8.5 HB2 ASP 82 - H ASN 87 far 0 98 0 - 6.7-8.6 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 4.1-4.1 3384=100, 1.8/3377=82...(8) Violated in 20 structures by 0.49 A. Peak 7535 from nnoeabs.peaks (8.04, 8.09, 117.37 ppm; 2.65 A): 1 out of 1 assignment used, quality = 0.84: * H LYS 88 + H ASN 87 OK 84 100 100 84 2.6-2.7 3376/2.9=39...(10) Violated in 8 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 5.1-5.1 3377/7539=87...(7) Violated in 20 structures by 0.18 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 3.2-4.4 4.4=100 HA GLN 86 - HD21 ASN 87 far 0 82 0 - 6.2-7.4 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 3.4-4.1 3.5=95, 7545/1.7=79...(8) HE2 LYS 84 - HD21 ASN 87 far 0 100 0 - 8.6-11.8 Violated in 2 structures by 0.03 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 3.7-3.9 3.5=94, 7546/1.7=78...(9) Violated in 20 structures by 0.41 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 - 6.9-7.3 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 4.2-4.7 3377/7545=85...(6) Violated in 1 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 2.0-4.2 4.4=91, 3378/7545=83...(7) HA GLN 86 + HD22 ASN 87 OK 35 82 85 50 4.9-6.8 3.6/7543=49 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 2.1-3.5 3382=86, 1.8/7546=70...(6) HE2 LYS 84 - HD22 ASN 87 far 0 100 0 - 8.1-12.3 Violated in 1 structures by 0.02 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 2.7-3.2 3.5=77, 1.8/7545=70...(6) Violated in 0 structures by 0.00 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 = 0.83: * H ASN 87 + H LYS 88 OK 83 100 100 83 2.6-2.7 2.9/3376=37...(10) Violated in 20 structures by 0.05 A. Peak 7550 from nnoeabs.peaks (4.28, 8.04, 118.59 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 87 + H LYS 88 OK 100 100 100 100 3.1-3.2 3376=100, 3370/7549=67...(8) HA GLN 86 - H LYS 88 far 8 82 10 - 4.1-4.2 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 3.9-4.0 4.3=100 HE2 LYS 84 - H LYS 88 far 0 100 0 - 5.8-10.2 HB2 ASP 82 - H LYS 88 far 0 98 0 - 6.0-8.4 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 1 assignment used, quality = 1.00: * HB3 ASN 87 + H LYS 88 OK 100 100 100 100 4.0-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (4.50, 8.04, 118.59 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 88 + H LYS 88 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 89 - H LYS 88 far 0 100 0 - 5.0-5.7 HA GLN 19 - H LYS 88 far 0 100 0 - 9.2-13.7 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 2.3-3.6 3402=77, 1.8/3413=71...(19) HD3 LYS 84 - H LYS 88 far 0 92 0 - 6.3-9.9 HG3 LYS 84 - H LYS 88 far 0 96 0 - 6.6-8.6 Violated in 5 structures by 0.02 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 2.2-3.6 3413=100, 1.8/7556=80...(20) 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 2.1-4.2 3424=98, 1.8/7559=85...(23) HD2 LYS 84 - H LYS 88 far 0 100 0 - 6.7-9.9 HG2 LYS 84 - H LYS 88 far 0 99 0 - 6.7-8.5 Violated in 1 structures by 0.01 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 2.2-3.8 3435=82, 3437/7556=66...(23) HG LEU 83 - H LYS 88 far 0 77 0 - 5.5-6.2 Violated in 1 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 3.5-5.1 3.0/7559=81, 3.0/7558=75...(27) * HD2 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-5.0 3.0/7559=81, 3.0/7558=75...(26) HB3 LEU 83 + H LYS 88 OK 65 65 100 99 2.8-5.3 3.1/10594=73...(11) HB3 LYS 84 - H LYS 88 far 0 100 0 - 6.7-7.4 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 3.5-5.1 3.0/7559=81, 3.0/7558=75...(27) HD2 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-5.0 3.0/7559=81, 3.0/7558=75...(26) HB3 LEU 83 + H LYS 88 OK 65 65 100 99 2.8-5.3 3.1/10594=73...(11) HB3 LYS 84 - H LYS 88 far 0 100 0 - 6.7-7.4 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 2.6-4.6 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 2.6-4.6 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 6 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 96 100 100 96 2.3-3.6 3401=79, 3.0/7569=35...(11) HA SER 107 - H GLU 110 far 0 46 0 - 4.7-10.0 HA TYR 39 - H GLU 110 far 0 38 0 - 7.2-29.5 HA GLN 19 - H GLN 89 far 0 100 0 - 9.0-13.7 HA GLN 19 - H GLU 110 far 0 52 0 - 9.3-34.7 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 2.2-4.0 4.4=100 HD3 LYS 84 - H GLN 89 far 5 92 5 - 5.1-13.1 HG3 LYS 84 - H GLN 89 far 0 96 0 - 5.4-12.0 HG LEU 17 - H GLU 110 far 0 51 0 - 6.3-31.5 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 2 assignments used, quality = 1.00: * HB3 LYS 88 + H GLN 89 OK 100 100 100 100 2.0-3.9 3423=96, 3.0/3401=71...(12) HB VAL 25 - H GLU 110 far 0 45 0 - 9.0-26.6 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 3.6-4.7 3434=97, 3395/3401=77...(10) HD2 LYS 84 - H GLN 89 far 5 100 5 - 4.8-12.8 HG2 LYS 84 - H GLN 89 far 5 99 5 - 5.5-11.9 HB3 LEU 15 - H GLU 110 far 0 36 0 - 6.6-28.0 Violated in 1 structures by 0.00 A. Peak 7571 from nnoeabs.peaks (1.32, 8.32, 121.01 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 88 + H GLN 89 OK 100 100 100 100 3.8-5.0 3445=84, 1.8/7570=80...(10) HG LEU 83 - H GLN 89 far 12 77 15 - 4.3-7.2 QB ALA 93 - H GLN 89 far 0 99 0 - 8.2-11.6 HB2 LYS 13 - H GLU 110 far 0 48 0 - 8.2-25.1 Violated in 16 structures by 0.13 A. Peak 7572 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.82: HD3 LYS 88 + H GLN 89 OK 54 100 55 98 4.1-5.9 3.7/7569=53, 3.0/7570=53...(8) HG LEU 109 + H GLU 110 OK 44 48 100 91 4.1-4.9 3.7/3002=47, 3021/4.2=44...(6) HB3 LEU 109 + H GLU 110 OK 29 30 100 99 1.9-4.2 4.2=95, 2999/3.6=58...(7) ! HD2 LYS 88 - H GLN 89 poor 20 100 20 98 3.8-6.5 3.7/7569=53, 3.0/7570=53...(8) HB3 LEU 83 - H GLN 89 poor 13 65 40 50 3.2-7.0 11175/7569=24, ~10582=12...(5) HB3 LYS 84 - H GLN 89 far 0 100 0 - 6.4-11.2 Violated in 0 structures by 0.00 A. Peak 7573 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.82: * HD3 LYS 88 + H GLN 89 OK 54 100 55 98 4.1-5.9 3.7/7569=53, 3.0/7570=53...(8) HG LEU 109 + H GLU 110 OK 44 48 100 91 4.1-4.9 3.7/3002=47, 3021/4.2=44...(6) HB3 LEU 109 + H GLU 110 OK 29 30 100 99 1.9-4.2 4.2=95, 2999/3.6=58...(7) HD2 LYS 88 - H GLN 89 poor 20 100 20 98 3.8-6.5 3.7/7569=53, 3.0/7570=53...(8) HB3 LEU 83 - H GLN 89 poor 13 65 40 50 3.2-7.0 11175/7569=24, ~10582=12...(5) HB3 LYS 84 - H GLN 89 far 0 100 0 - 6.4-11.2 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 6 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 96 100 100 96 2.3-3.6 3401=79, 3.0/7569=35...(11) HA SER 107 - H GLU 110 far 0 42 0 - 4.7-10.0 HA TYR 39 - H GLU 110 far 0 42 0 - 7.2-29.5 HA GLN 19 - H GLN 89 far 0 100 0 - 9.0-13.7 HA GLN 19 - H GLU 110 far 0 51 0 - 9.3-34.7 Violated in 0 structures by 0.00 A. Peak 7577 from nnoeabs.peaks (1.86, 8.32, 121.01 ppm; 3.56 A): 3 out of 5 assignments used, quality = 0.98: * HB2 GLN 89 + H GLN 89 OK 97 100 100 97 3.5-4.0 3499=71, 1.8/7578=69...(8) HB3 GLU 110 + H GLU 110 OK 34 34 100 100 2.1-3.6 3.6=93, 3046/2.9=41...(11) HB2 GLU 110 + H GLU 110 OK 32 32 100 100 2.1-4.0 3.6=93, 1.8/3057=52...(11) HB3 GLN 86 - H GLN 89 far 0 82 0 - 4.6-6.5 HB2 LEU 17 - H GLU 110 far 0 52 0 - 7.8-32.2 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 7 assignments used, quality = 0.99: * HB3 GLN 89 + H GLN 89 OK 99 100 100 99 2.7-3.8 3508=83, 1.8/3499=65...(9) HG13 ILE 90 - H GLN 89 far 10 100 10 - 3.8-7.3 HB ILE 90 - H GLN 89 far 7 71 10 - 3.7-7.4 HB2 GLU 94 - H GLN 89 far 0 84 0 - 6.7-9.8 HB3 GLN 27 - H GLU 110 far 0 40 0 - 8.5-29.5 HB2 GLU 54 - H GLU 110 far 0 52 0 - 8.6-31.5 HB2 GLN 27 - H GLU 110 far 0 42 0 - 9.8-30.3 Violated in 9 structures by 0.01 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 2.1-4.4 3.0/7578=61, 3.0/3499=56...(14) HG3 GLN 89 + H GLN 89 OK 97 99 100 99 2.7-4.6 3.0/7578=61, 3.0/3499=56...(13) HB2 GLN 86 - H GLN 89 far 0 93 0 - 5.9-7.4 HG2 GLN 86 - H GLN 89 far 0 59 0 - 7.6-9.4 HG3 GLU 94 - H GLN 89 far 0 100 0 - 7.7-11.3 HG3 GLU 54 - H GLU 110 far 0 47 0 - 8.5-34.2 HB2 ASN 20 - H GLU 110 far 0 28 0 - 8.8-34.3 HB2 GLN 19 - H GLU 110 far 0 46 0 - 9.7-37.0 Violated in 1 structures by 0.00 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 2.7-4.6 3.0/7578=60, 3.0/3499=55...(13) HG2 GLN 89 + H GLN 89 OK 97 99 100 99 2.1-4.4 3.0/7578=60, 3.0/3499=55...(13) HB2 GLN 86 - H GLN 89 far 0 79 0 - 5.9-7.4 HG3 GLU 94 - H GLN 89 far 0 95 0 - 7.7-11.3 HG3 GLU 54 - H GLU 110 far 0 39 0 - 8.5-34.2 HB2 ASN 20 - H GLU 110 far 0 38 0 - 8.8-34.3 HB2 GLN 19 - H GLU 110 far 0 38 0 - 9.7-37.0 Violated in 3 structures by 0.00 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 1.9-4.4 4.6=100 H ASN 85 - H GLN 89 far 9 91 10 - 6.0-10.1 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 4.0-5.9 5.9=77, 3495/3.5=45...(11) HA LYS 88 + HE21 GLN 89 OK 32 100 45 72 3.8-8.5 3401/6.9=43, ~10079=15...(7) HA GLN 19 - HE21 GLN 89 far 5 100 5 - 4.5-14.8 HA LYS 88 - HE21 GLN 86 far 0 54 0 - 6.8-7.7 HA GLN 89 - HE21 GLN 86 far 0 55 0 - 7.6-9.8 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 2.1-3.4 3.5=100 HB2 GLN 86 + HE21 GLN 86 OK 46 46 100 100 3.9-4.5 4.6=79, ~7519=51...(16) HG2 GLN 86 + HE21 GLN 86 OK 26 26 100 100 4.0-4.1 3.5=100 HB2 GLN 19 - HE21 GLN 89 far 0 96 0 - 7.4-16.8 HB2 GLN 86 - HE21 GLN 89 far 0 93 0 - 8.4-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 55 0 - 8.9-11.2 HB2 ASN 20 - HE21 GLN 89 far 0 65 0 - 9.3-18.7 HB3 GLU 75 - HE21 GLN 86 far 0 41 0 - 9.3-12.7 HG3 GLU 94 - HE21 GLN 89 far 0 100 0 - 9.5-14.5 HG2 GLN 86 - HE21 GLN 89 far 0 59 0 - 9.7-14.0 HG3 GLN 89 - HE21 GLN 86 far 0 52 0 - 9.8-11.8 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 2.1-3.4 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 99 3.9-4.5 4.6=67, ~7519=45...(16) HB2 GLN 19 - HE21 GLN 89 far 0 84 0 - 7.4-16.8 HB2 GLN 86 - HE21 GLN 89 far 0 79 0 - 8.4-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 52 0 - 8.9-11.2 HB2 ASN 20 - HE21 GLN 89 far 0 84 0 - 9.3-18.7 HB3 GLU 75 - HE21 GLN 86 far 0 30 0 - 9.3-12.7 HG3 GLU 94 - HE21 GLN 89 far 0 95 0 - 9.5-14.5 HG3 GLN 89 - HE21 GLN 86 far 0 55 0 - 9.8-11.8 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 0 59 0 - 6.2-12.5 HZ3 TRP 16 - HE21 GLN 89 far 0 99 0 - 7.1-13.7 HZ2 TRP 16 - HE21 GLN 86 far 0 26 0 - 7.5-10.4 HZ3 TRP 16 - HE21 GLN 86 far 0 52 0 - 7.8-11.3 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 5 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 3.4-4.0 3.5=100 HB2 GLN 19 - HE22 GLN 89 far 0 96 0 - 7.4-16.4 HB2 GLN 86 - HE22 GLN 89 far 0 93 0 - 9.4-12.8 HB2 ASN 20 - HE22 GLN 89 far 0 65 0 - 10.0-18.6 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 5 assignments used, quality = 1.00: * HG3 GLN 89 + HE22 GLN 89 OK 100 100 100 100 3.4-4.0 3.5=100 HG2 GLN 89 + HE22 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 HB2 GLN 19 - HE22 GLN 89 far 0 84 0 - 7.4-16.4 HB2 GLN 86 - HE22 GLN 89 far 0 79 0 - 9.4-12.8 HB2 ASN 20 - HE22 GLN 89 far 0 84 0 - 10.0-18.6 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 2.1-3.5 3.6=100 HA LYS 88 + H ILE 90 OK 41 100 50 82 3.8-6.4 3401/4.6=49...(5) HA GLN 19 - H ILE 90 far 0 100 0 - 9.0-13.6 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 1.9-4.5 4.7=78, 2.1/3570=62...(5) * HB3 GLN 89 + H ILE 90 OK 95 100 100 95 4.0-4.7 3516=89, 7578/4.6=50...(4) HB ILE 90 + H ILE 90 OK 71 71 100 100 2.2-3.9 4.0=100 HB2 GLU 94 - H ILE 90 far 0 84 0 - 5.7-8.1 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 2.3-2.9 3.0=100 HA TRP 16 - H ILE 90 far 0 79 0 - 6.3-10.7 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 2.2-3.9 4.0=100 HG13 ILE 90 + H ILE 90 OK 69 71 100 96 1.9-4.5 4.7=70, 2.1/3570=58...(5) HB3 GLN 89 + H ILE 90 OK 59 71 100 83 4.0-4.7 4.7=71, 3508/4.6=32...(4) HB2 GLU 94 - H ILE 90 far 0 100 0 - 5.7-8.1 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 1.9-4.0 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): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + H ILE 90 OK 100 100 100 100 1.9-4.7 4.7=100 HB3 GLU 94 + H ILE 90 OK 60 96 80 78 5.2-9.1 2568/3570=31...(8) HG2 GLU 94 - H ILE 90 far 5 99 5 - 5.5-8.2 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 1.9-4.5 4.7=78, 2.1/3570=62...(5) HB3 GLN 89 + H ILE 90 OK 95 100 100 95 4.0-4.7 3516=89, 7578/4.6=50...(4) HB ILE 90 + H ILE 90 OK 71 71 100 100 2.2-3.9 4.0=100 HB2 GLU 94 - H ILE 90 far 0 84 0 - 5.7-8.1 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 2.1-2.8 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 6 assignments used, quality = 1.00: * HA LYS 98 + H PHE 99 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 PHE 79 - H PHE 99 far 0 90 0 - 7.2-9.3 HB3 TRP 16 - H PHE 99 far 0 71 0 - 8.8-12.6 HA ALA 73 - H PHE 99 far 0 100 0 - 9.6-10.6 HB3 SER 105 - H PHE 99 far 0 100 0 - 9.6-14.8 HB2 SER 105 - H PHE 99 far 0 100 0 - 9.8-14.6 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 2.2-3.8 4.2=100 HD3 LYS 98 + H PHE 99 OK 66 71 95 98 3.6-5.7 2747/3.6=55, ~10160=47...(12) HB VAL 14 - H PHE 99 far 0 87 0 - 6.9-8.1 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 2.2-3.6 4.2=100 QB ALA 93 - H PHE 99 far 0 100 0 - 8.0-9.5 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 3.7-3.8 3.3=100 HB2 TRP 16 - H PHE 99 far 0 96 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 8034 from nnoeabs.peaks (0.78, 8.51, 118.95 ppm; 4.20 A): 2 out of 11 assignments used, quality = 1.00: QG2 ILE 28 + H SER 9 OK 100 100 100 100 2.6-2.9 759=48, 2.1/751=44...(14) HB3 LEU 55 + H GLU 56 OK 53 54 100 98 2.6-4.0 4.6=75, 6704/4.6=46...(16) HG2 LYS 52 - H GLU 56 far 0 52 0 - 5.4-6.4 QG1 VAL 29 - H SER 9 far 0 82 0 - 5.8-6.2 QD2 LEU 36 - H GLU 56 far 0 53 0 - 6.1-6.6 QG2 VAL 69 - H GLU 56 far 0 56 0 - 6.2-6.7 QD1 ILE 11 - H SER 9 far 0 98 0 - 6.3-6.9 QD1 ILE 67 - H GLU 56 far 0 45 0 - 6.4-8.1 QD2 LEU 36 - H SER 9 far 0 99 0 - 6.9-8.2 QG2 VAL 69 - H SER 9 far 0 100 0 - 9.2-10.3 QD1 ILE 23 - H GLU 56 far 0 42 0 - 9.4-10.7 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 1.9-2.1 8704/2.9=66...(15) HB2 LEU 55 + H GLU 56 OK 44 47 100 94 2.5-3.9 4.6=63, 4.0/6708=35...(13) HD2 LYS 58 + H GLU 56 OK 27 56 70 70 4.4-7.8 6751/8699=25...(11) HB2 ARG 66 - H GLU 56 poor 18 31 70 85 4.3-5.9 ~9525=23, ~9526=22...(15) HG13 ILE 67 - H GLU 56 far 0 41 0 - 8.5-10.6 HB2 LEU 70 - H GLU 56 far 0 49 0 - 8.8-10.1 HB2 GLN 50 - H GLU 56 far 0 56 0 - 9.0-10.0 HB ILE 11 - H SER 9 far 0 100 0 - 9.2-9.7 HD3 LYS 31 - H SER 9 far 0 100 0 - 9.2-13.8 HD2 LYS 31 - H SER 9 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 8042 from nnoeabs.peaks (1.09, 8.17, 119.03 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.35: HG12 ILE 11 + H PHE 10 OK 35 61 60 95 4.0-5.8 3.8/8725=36, 3.2/8737=35...(14) QG2 THR 8 - H PHE 10 far 0 100 0 - 4.5-5.4 Violated in 20 structures by 1.19 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 3.6-4.1 2.1/8707=72, 2.1/774=62...(20) Violated in 0 structures by 0.00 A. Peak 8065 from nnoeabs.peaks (5.04, 8.97, 120.10 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + H ILE 11 OK 99 100 100 99 3.4-3.7 9016=69, 8045/6081=62...(14) HA PRO 35 - H ILE 11 far 0 98 0 - 7.2-8.3 Violated in 1 structures by 0.00 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 3.5-4.9 8061/168=77, 3.2/8845=65...(7) HA ALA 24 - H LEU 12 far 0 91 0 - 8.1-8.3 HA ILE 28 - H LEU 12 far 0 90 0 - 8.6-9.1 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 = 0.53: HZ2 TRP 80 + H ASN 20 OK 53 92 70 82 2.6-8.1 2.8/8861=33...(7) HZ2 TRP 80 - HE22 GLN 81 far 0 39 0 - 4.7-10.4 HZ PHE 41 - H ASN 20 far 0 100 0 - 5.9-9.0 HD1 TRP 42 - HE22 GLN 81 far 0 48 0 - 6.1-14.3 HD1 TRP 42 - H ASN 20 far 0 100 0 - 6.6-11.0 Violated in 14 structures by 1.10 A. Peak 8115 from nnoeabs.peaks (1.87, 7.31, 113.99 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.95: HB2 LEU 17 + H ASN 20 OK 95 98 100 97 2.1-3.8 1.8/6237=68, 8843=49...(9) HB3 ARG 44 - H ASN 20 far 0 97 0 - 6.7-11.4 HB2 GLN 89 - H ASN 20 far 0 98 0 - 7.2-12.6 HB2 GLU 110 - H ASN 20 far 0 92 0 - 7.6-36.3 HB3 GLN 86 - HE22 GLN 81 far 0 22 0 - 8.3-12.1 HB2 LEU 17 - HE22 GLN 81 far 0 45 0 - 9.6-16.3 HB3 ARG 44 - HE22 GLN 81 far 0 44 0 - 9.6-17.0 HB2 GLN 89 - HE22 GLN 81 far 0 45 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 8116 from nnoeabs.peaks (0.85, 7.31, 113.99 ppm; 3.78 A): 3 out of 8 assignments used, quality = 0.99: QD1 LEU 17 + H ASN 20 OK 89 96 95 97 3.2-4.8 3.1/8115=52, 10300=49...(11) QD2 LEU 17 + H ASN 20 OK 87 99 90 97 2.6-5.4 3.1/8115=52, 3.1/6237=47...(14) HB2 LYS 84 + HE22 GLN 81 OK 28 44 90 70 2.7-4.9 3295/9446=43...(5) QD1 LEU 109 - H ASN 20 far 0 99 0 - 6.7-23.6 HG LEU 15 - H ASN 20 far 0 99 0 - 7.1-11.2 HB2 LYS 84 - H ASN 20 far 0 98 0 - 7.4-12.3 QD2 LEU 17 - HE22 GLN 81 far 0 46 0 - 9.2-16.0 QD1 LEU 17 - HE22 GLN 81 far 0 43 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 8168 from nnoeabs.peaks (1.11, 7.17, 109.31 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.85: QG2 THR 8 + HE21 GLN 27 OK 85 85 100 99 2.1-3.8 10325/1.7=74...(11) 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 5 assignments used, quality = 0.99: QG2 VAL 29 + HE21 GLN 27 OK 98 98 100 100 2.0-4.1 9075=81, 10326/1.7=70...(12) QG1 VAL 29 + HE21 GLN 27 OK 37 96 40 97 3.9-5.9 2.1/9075=62, ~10326=42...(7) QD1 ILE 11 - HE21 GLN 27 far 0 79 0 - 7.3-9.8 HB3 LEU 55 - HE21 GLN 27 far 0 73 0 - 9.0-13.3 QD2 LEU 109 - HE21 GLN 27 far 0 95 0 - 9.1-30.8 Violated in 12 structures by 0.15 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 1.9-2.2 3.0/6068=56...(23) HA ASP 26 - H ILE 28 far 0 100 0 - 5.7-6.3 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 2.1-2.7 8226=73, 8223/750=46...(14) 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 94 3.5-4.0 1.8/8209=70, 8185=43...(6) HB THR 33 - H GLY 32 far 0 100 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 8209 from nnoeabs.peaks (3.64, 8.00, 109.20 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.73: HA2 GLY 30 + H GLY 32 OK 73 77 100 94 4.1-4.5 1.8/8208=85...(3) HB3 SER 34 - H GLY 32 far 0 99 0 - 6.8-7.9 HB2 SER 9 - H GLY 32 far 0 100 0 - 6.9-9.5 HB3 SER 9 - H GLY 32 far 0 100 0 - 7.4-10.5 Violated in 0 structures by 0.00 A. Peak 8210 from nnoeabs.peaks (0.75, 8.00, 109.20 ppm; 3.57 A): 3 out of 5 assignments used, quality = 0.92: QG1 VAL 29 + H GLY 32 OK 84 100 85 99 2.4-4.5 809/10813=51...(12) QG2 VAL 29 + H GLY 32 OK 34 90 40 96 4.3-5.5 803/10813=50, 9084=43...(8) QG2 ILE 28 + H GLY 32 OK 24 68 55 64 2.7-4.7 4.1/10813=41, 10336=26...(4) QD1 ILE 11 - H GLY 32 far 0 93 0 - 6.5-7.7 QD2 LEU 109 - H GLY 32 far 0 100 0 - 8.3-29.5 Violated in 2 structures by 0.00 A. Peak 8212 from nnoeabs.peaks (0.74, 8.24, 113.07 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 29 + H THR 33 OK 94 95 100 99 3.8-5.0 8186/3.0=66...(10) QG1 VAL 29 + H THR 33 OK 83 99 85 99 4.1-5.2 9098/6417=55...(8) QD1 ILE 11 - H THR 33 far 0 87 0 - 5.3-6.4 QD2 LEU 109 - H THR 33 far 0 98 0 - 6.0-27.0 Violated in 6 structures by 0.05 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 2.3-3.6 8183=72, 10350/6430=55...(15) QD1 ILE 11 + H SER 34 OK 26 65 55 73 2.9-4.9 8213/939=24...(9) QG1 VAL 29 - H SER 34 far 0 90 0 - 4.8-5.8 QD2 LEU 109 - H SER 34 far 0 87 0 - 7.1-25.8 Violated in 0 structures by 0.00 A. Peak 8216 from nnoeabs.peaks (2.34, 9.01, 117.64 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.81: HB3 ASP 26 + H SER 34 OK 81 98 85 97 3.4-6.4 8217/939=70, 8218/944=62...(6) HB2 ASP 26 - H SER 34 far 5 95 5 - 3.9-6.4 Violated in 10 structures by 0.36 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 2.8-3.5 9023=90, 8223/6425=72...(12) HA VAL 29 - H SER 34 far 0 70 0 - 5.1-6.1 HA LEU 109 - H SER 34 far 0 99 0 - 9.1-27.7 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 = 0.95: H GLN 27 + H SER 34 OK 95 95 100 100 3.3-3.9 6321=93, 9113/939=45...(13) H LEU 12 - H SER 34 far 0 70 0 - 8.9-10.1 Violated in 13 structures by 0.10 A. Peak 8256 from nnoeabs.peaks (2.20, 7.82, 106.16 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.98: HB2 PRO 35 + H THR 37 OK 98 98 100 100 5.4-6.3 2.3/8268=99, 1.8/9139=96...(4) HG2 GLU 110 - H THR 37 far 0 75 0 - 6.7-31.0 HG3 GLN 27 - H THR 37 far 0 98 0 - 6.9-8.2 Violated in 18 structures by 0.41 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 3.4-4.1 8971=63, 8266/1075=58...(9) HZ2 TRP 60 - H THR 37 far 0 100 0 - 7.2-8.0 Violated in 2 structures by 0.01 A. Peak 8268 from nnoeabs.peaks (5.04, 7.82, 106.16 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.95: HA PRO 35 + H THR 37 OK 95 100 100 95 4.2-4.7 3.6/6447=58, 2.3/9139=50...(6) HA GLN 27 - H THR 37 far 0 97 0 - 6.2-6.8 HA PHE 40 - H THR 37 far 0 98 0 - 9.8-10.6 Violated in 20 structures by 0.61 A. Peak 8269 from nnoeabs.peaks (7.08, 8.28, 114.78 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 40 + H SER 38 OK 94 97 100 97 3.1-3.8 10400/6462=58...(8) HZ PHE 40 + H SER 38 OK 89 99 100 90 2.6-3.6 2.2/10881=53...(6) QD PHE 10 - H SER 38 far 0 63 0 - 9.7-10.3 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 3.3-3.7 8145=66, 9199/6480=59...(6) QG1 VAL 102 - H PHE 40 far 0 82 0 - 8.3-9.5 Violated in 1 structures by 0.00 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 2.5-3.7 8137=97, 602/8562=57...(11) QD1 LEU 15 - H PHE 40 far 0 96 0 - 5.6-8.3 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 4.1-4.4 8905=96, 1.8/9212=91...(10) HB3 LEU 15 - H PHE 40 far 5 93 5 - 5.9-7.7 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 3.4-4.8 8132/3.0=90...(11) QD1 LEU 15 - H PHE 41 far 0 93 0 - 6.9-9.0 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 1.8-3.5 2.5/9267=48...(13) HA ALA 22 - H ALA 45 far 0 98 0 - 6.4-7.8 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 1 assignment used, quality = 0.99: HD2 LYS 52 + HE21 GLN 49 OK 99 100 100 100 2.2-4.0 8319/1.7=64, 1.8/9376=60...(13) Violated in 1 structures by 0.02 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 2.4-4.1 8318/1.7=83, 1.8/9377=58...(13) Violated in 1 structures by 0.01 A. Peak 8320 from nnoeabs.peaks (7.57, 8.05, 116.44 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.94: H GLN 49 + H GLN 50 OK 94 100 100 94 2.6-2.9 4.6=49, 9367/6584=45...(7) H ARG 44 - H GLN 50 far 0 79 0 - 9.9-11.3 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 2.3-3.4 9838=85, 8464/3.0=58...(26) Violated in 0 structures by 0.00 A. Peak 8410 from nnoeabs.peaks (1.59, 8.85, 117.44 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 62 + H ALA 64 OK 98 99 100 100 3.1-3.3 10459=98, 8392/6836=56...(10) HG13 ILE 67 - H ALA 64 far 0 99 0 - 3.9-4.9 HB2 ARG 66 - H ALA 64 far 0 100 0 - 6.6-7.8 HB2 LEU 55 - H ALA 64 far 0 95 0 - 9.2-10.1 Violated in 20 structures by 0.20 A. Peak 8411 from nnoeabs.peaks (1.81, 8.85, 117.44 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 67 + H ALA 64 OK 100 100 100 100 4.6-5.0 1998/6835=81...(14) Violated in 20 structures by 0.60 A. Peak 8412 from nnoeabs.peaks (1.58, 6.88, 115.50 ppm; 2.80 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 62 + H ASP 65 OK 99 100 100 99 2.4-2.6 8386=77, 8392/6844=43...(12) HB3 LYS 58 + H TRP 60 OK 34 59 85 68 2.7-3.7 9618/6790=26, 9729=18...(7) HG13 ILE 67 - H ASP 65 far 0 91 0 - 4.6-5.1 HB2 ARG 66 - H ASP 65 far 0 98 0 - 5.3-6.2 QB ALA 62 - H TRP 60 far 0 75 0 - 6.9-7.3 HB2 LEU 55 - H ASP 65 far 0 82 0 - 7.1-8.7 HB2 LEU 55 - H TRP 60 far 0 55 0 - 7.2-8.8 HB2 ARG 66 - H TRP 60 far 0 71 0 - 8.5-10.2 HG LEU 36 - H TRP 60 far 0 71 0 - 8.9-9.7 HB3 LYS 58 - H ASP 65 far 0 87 0 - 9.8-11.1 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 98 98 100 100 4.3-4.5 8382=74, 8418/6848=63...(10) HB2 LYS 58 + H TRP 60 OK 47 57 100 83 2.4-3.2 1.8/9729=41...(6) QG2 ILE 61 - H TRP 60 far 0 71 0 - 5.0-5.4 QD2 LEU 55 - H TRP 60 far 0 74 0 - 7.2-7.8 QD2 LEU 55 - H ASP 65 far 0 100 0 - 7.3-8.5 HB2 LYS 58 - H ASP 65 far 0 85 0 - 9.5-11.4 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 2.9-3.4 8384=81, 8382/6848=45...(17) QD2 LEU 55 - H ARG 66 far 0 100 0 - 5.4-6.8 HB2 LYS 58 - H ARG 66 far 0 87 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 8446 from nnoeabs.peaks (1.09, 7.05, 114.06 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 8 - HD21 ASN 68 far 0 99 0 - 7.7-9.5 HG3 ARG 66 - HD21 ASN 68 far 0 61 0 - 8.2-9.0 HG LEU 51 - HD21 ASN 68 far 0 95 0 - 8.7-10.0 Violated in 20 structures by 2.89 A. Peak 8447 from nnoeabs.peaks (0.88, 7.05, 114.06 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.98: QG1 VAL 69 + HD21 ASN 68 OK 98 99 100 100 2.0-2.3 9804/6911=72...(12) QG2 VAL 25 - HD21 ASN 68 poor 7 70 40 27 4.8-5.7 9402/9793=10...(5) QG2 ILE 11 - HD21 ASN 68 lone 0 77 50 1 4.6-5.8 QD1 LEU 12 - HD21 ASN 68 far 0 68 0 - 6.1-6.8 QD1 LEU 51 - HD21 ASN 68 far 0 87 0 - 6.5-9.2 QG2 VAL 103 - HD21 ASN 68 far 0 97 0 - 6.7-10.0 QG1 VAL 103 - HD21 ASN 68 far 0 99 0 - 6.9-10.9 QG2 ILE 67 - HD21 ASN 68 far 0 93 0 - 7.2-7.3 QD2 LEU 17 - HE21 GLN 81 far 0 24 0 - 9.7-14.7 QG1 VAL 6 - HD21 ASN 68 far 0 61 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 8448 from nnoeabs.peaks (0.90, 7.99, 114.06 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 69 + HD22 ASN 68 OK 98 99 100 100 2.0-2.2 2.1/9773=77, 8443/3.5=76...(11) QG2 ILE 67 - HD22 ASN 68 far 0 100 0 - 6.1-6.4 QG2 VAL 103 - HD22 ASN 68 far 0 99 0 - 8.1-11.4 QG1 VAL 103 - HD22 ASN 68 far 0 73 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 8472 from nnoeabs.peaks (0.90, 6.80, 111.21 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + HD21 ASN 71 OK 100 100 100 100 2.1-3.9 8437=100, 8440/1.7=65...(10) QG1 VAL 69 - HD21 ASN 71 far 0 99 0 - 6.9-9.4 HG3 LYS 52 - HD21 ASN 71 far 0 63 0 - 10.0-13.3 Violated in 4 structures by 0.06 A. Peak 8473 from nnoeabs.peaks (0.97, 6.75, 111.17 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.98: QG2 THR 74 + HD22 ASN 78 OK 98 99 100 99 1.9-3.6 8482=95, 8515/1.7=66...(9) QG1 VAL 76 - HD22 ASN 78 far 0 75 0 - 7.0-8.6 QG1 VAL 14 - HD22 ASN 78 far 0 87 0 - 9.3-11.6 Violated in 5 structures by 0.09 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 2.1-3.3 8440=100, 8437/1.7=81...(11) QG1 VAL 69 - HD22 ASN 71 far 0 100 0 - 6.7-8.9 QD1 LEU 51 - HD22 ASN 71 far 0 61 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 8487 from nnoeabs.peaks (0.84, 8.38, 120.97 ppm; 3.54 A): 1 out of 15 assignments used, quality = 1.00: QD1 LEU 12 + H ALA 73 OK 100 100 100 100 2.7-3.6 2.1/8488=71, 8069/3.0=52...(24) QG2 VAL 102 - H ALA 73 poor 20 100 20 - 4.3-5.5 QD1 LEU 109 - H GLU 110 far 3 68 5 - 3.5-4.8 QD2 LEU 17 - H GLU 110 far 0 68 0 - 4.6-27.9 QD1 LEU 17 - H GLU 110 far 0 67 0 - 4.7-27.3 QG2 VAL 25 - H ALA 73 far 0 100 0 - 4.9-5.8 HG LEU 15 - H GLU 110 far 0 68 0 - 4.9-28.4 QG2 ILE 23 - H ALA 73 far 0 61 0 - 5.5-6.1 QD1 LEU 51 - H ALA 73 far 0 96 0 - 5.9-6.9 QG2 ILE 11 - H ALA 73 far 0 99 0 - 7.9-9.3 QD1 ILE 67 - H ALA 73 far 0 57 0 - 8.0-8.6 QG1 VAL 103 - H ALA 73 far 0 77 0 - 8.3-10.9 QG1 VAL 103 - H GLU 110 far 0 45 0 - 8.9-17.7 QD1 LEU 51 - H GLU 110 far 0 61 0 - 9.1-23.1 QG2 VAL 25 - H GLU 110 far 0 67 0 - 9.3-20.9 Violated in 2 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 2.6-3.5 2.1/8487=63, 8078/3.0=57...(23) QD1 ILE 77 - H ALA 73 far 0 73 0 - 4.6-5.5 Violated in 4 structures by 0.01 A. Peak 8515 from nnoeabs.peaks (0.98, 7.57, 111.17 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.91: QG2 THR 74 + HD21 ASN 78 OK 91 97 100 94 1.9-2.7 8482/1.7=75, 2349=31...(8) QG1 VAL 76 - HD21 ASN 78 far 0 68 0 - 6.7-8.0 QG1 VAL 14 - HD21 ASN 78 far 0 81 0 - 8.8-11.1 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 9 assignments used, quality = 0.86: QG2 VAL 102 + H GLU 101 OK 86 87 100 99 3.2-3.7 10301=62, 2889/7268=54...(11) QG1 VAL 103 - H GLU 101 far 0 99 0 - 5.8-8.3 QG2 VAL 103 - H GLU 101 far 0 73 0 - 5.8-7.6 QG2 ILE 11 - H GLU 101 far 0 98 0 - 6.1-7.7 HD2 LYS 98 - H GLU 101 far 0 100 0 - 7.0-8.0 QD1 LEU 12 - H GLU 101 far 0 95 0 - 7.9-8.8 QG1 VAL 69 - H GLU 101 far 0 79 0 - 8.1-9.7 QD1 LEU 109 - H GLU 101 far 0 90 0 - 9.2-23.4 QG2 VAL 25 - H GLU 101 far 0 96 0 - 9.3-10.4 Violated in 6 structures by 0.02 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 2.1-2.9 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 - 6.7-9.4 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 2.7-3.9 4.1=100 HB2 PHE 104 + H PHE 104 OK 99 99 100 100 2.6-3.8 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 2.7-2.9 4.0=100 HE3 LYS 52 - H TRP 48 far 0 92 0 - 8.4-9.9 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 2.2-2.4 4.0=100 HB3 PHE 40 + H TRP 48 OK 25 100 30 82 5.0-6.5 9214/3.6=56, 8310/3.6=47...(4) HA ILE 77 - H TRP 48 far 0 100 0 - 7.1-8.0 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 - 6.4-7.0 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 19 94 20 - 2.6-8.1 HZ PHE 41 - HE1 TRP 80 far 0 90 0 - 9.2-12.7 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 10 95 25 40 3.2-9.6 10867/5.3=16, 426/5.3=10...(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 far 3 69 5 - 5.8-14.0 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 - 8.1-10.9 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 - 5.1-9.1 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 2.7-3.4 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 = 0.73: H LYS 58 + H GLU 56 OK 51 54 100 95 4.2-4.4 9560/3.0=60, 9561/3.6=55...(9) H ALA 57 + H GLU 56 OK 45 45 100 100 2.6-2.7 4.5=80, 6735/4.0=53...(15) H ILE 61 - H GLU 56 far 0 39 0 - 7.3-8.1 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 = 0.94: HG13 ILE 28 + H PHE 10 OK 94 94 100 100 2.6-4.7 2.1/8043=70, 1.8/774=65...(18) QG1 VAL 25 - H PHE 10 far 0 100 0 - 5.5-5.9 QG2 THR 37 - H PHE 10 far 0 85 0 - 8.9-9.5 Violated in 18 structures by 0.27 A. Peak 8708 from nnoeabs.peaks (0.88, 8.17, 119.03 ppm; 4.09 A): 2 out of 9 assignments used, quality = 0.95: QG1 VAL 69 + H PHE 10 OK 93 99 95 99 3.9-5.0 8452/6074=70...(8) QG2 ILE 11 + H PHE 10 OK 30 75 40 100 4.6-5.2 3.2/8042=67, 3.2/8725=57...(15) QG2 VAL 25 - H PHE 10 far 0 68 0 - 6.8-7.1 QG1 VAL 103 - H PHE 10 far 0 99 0 - 7.3-10.8 QG2 VAL 103 - H PHE 10 far 0 98 0 - 7.3-10.5 QG1 VAL 6 - H PHE 10 far 0 59 0 - 7.4-11.1 QD1 LEU 51 - H PHE 10 far 0 85 0 - 8.2-11.6 QD1 LEU 12 - H PHE 10 far 0 65 0 - 8.7-9.1 QG2 ILE 67 - H PHE 10 far 0 94 0 - 9.7-10.8 Violated in 9 structures by 0.06 A. Peak 8709 from nnoeabs.peaks (0.78, 8.17, 119.03 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 28 + H PHE 10 OK 100 100 100 100 4.5-4.7 6360/6068=70...(18) QD1 ILE 11 - H PHE 10 far 0 97 0 - 5.2-5.8 QD2 LEU 36 - H PHE 10 far 0 99 0 - 6.0-7.0 QG2 VAL 69 - H PHE 10 far 0 100 0 - 6.0-7.3 HB3 LEU 55 - H PHE 10 far 0 99 0 - 8.9-11.0 QG1 VAL 29 - H PHE 10 far 0 81 0 - 9.0-9.2 Violated in 20 structures by 0.48 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 3.5-3.7 8704/6069=85...(17) HB ILE 11 - H PHE 10 far 0 98 0 - 6.6-6.8 HB2 ARG 66 - H PHE 10 far 0 77 0 - 9.0-10.1 HB2 LEU 55 - H PHE 10 far 0 96 0 - 9.0-11.4 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 99 4.7-4.8 3.0/6078=66, 3.8/8042=58...(10) HA THR 8 - H PHE 10 far 0 100 0 - 6.4-6.5 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 99 100 100 100 4.5-4.8 2.2/6075=92, 4.4/6074=58...(8) HZ3 TRP 60 - H PHE 10 far 0 88 0 - 6.8-7.8 HH2 TRP 60 - H PHE 10 far 0 96 0 - 7.3-8.8 Violated in 20 structures by 0.33 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 4.1-4.4 8176/6081=77...(12) H SER 9 - H ILE 11 far 0 99 0 - 7.3-7.6 H VAL 14 - H ILE 11 far 0 82 0 - 9.5-10.4 H ILE 67 - H ILE 11 far 0 88 0 - 9.8-10.4 Violated in 7 structures by 0.02 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: HB2 ASP 26 + H ILE 11 OK 98 98 100 100 3.6-4.3 11205/161=90...(12) HB3 ASP 26 + H ILE 11 OK 97 100 100 98 3.8-4.6 8049/6088=44...(11) HG2 GLN 72 - H ILE 11 far 0 59 0 - 7.0-8.4 HB2 GLU 101 - H ILE 11 far 0 90 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 8756 from nnoeabs.peaks (0.98, 8.97, 120.10 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.96: QG1 VAL 25 + H ILE 11 OK 96 99 100 96 2.3-2.9 8154/6082=42...(18) HG13 ILE 28 - H ILE 11 far 4 79 5 - 4.0-5.1 QG2 THR 33 - H ILE 11 far 0 70 0 - 5.4-6.1 QG2 THR 37 - H ILE 11 far 0 97 0 - 5.8-6.7 Violated in 0 structures by 0.00 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 4.1-4.8 8813/2.9=69, 352/4.6=55...(10) QD2 LEU 51 + H LYS 13 OK 72 91 95 84 4.6-5.7 10911/8805=52...(7) HG12 ILE 77 - H LYS 13 far 0 100 0 - 9.1-10.8 Violated in 0 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...(16) QG1 VAL 102 + H LYS 13 OK 61 70 95 93 4.2-5.4 8073/6116=51...(12) 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 4.7-5.2 3.2/10800=74...(8) QG2 THR 37 - H LYS 13 far 0 63 0 - 6.2-7.2 QG1 VAL 14 - H LYS 13 far 0 98 0 - 6.2-6.7 QG1 VAL 76 - H LYS 13 far 0 93 0 - 6.8-7.8 HB2 LEU 15 - H LYS 13 far 0 100 0 - 7.7-9.0 HG13 ILE 28 - H LYS 13 far 0 100 0 - 9.2-10.2 Violated in 20 structures by 0.33 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 4.8-5.4 10866/4.6=58...(9) QG1 VAL 102 + H VAL 14 OK 85 85 100 100 3.0-4.0 10219=85, 8527/352=78...(14) Violated in 0 structures by 0.00 A. Peak 8810 from nnoeabs.peaks (0.88, 8.54, 119.92 ppm; 4.45 A): 2 out of 10 assignments used, quality = 0.99: QG1 VAL 103 + H VAL 14 OK 94 99 95 100 2.1-6.0 10234=99, 2.1/8531=86...(11) QG2 VAL 103 + H VAL 14 OK 77 96 80 100 2.1-6.2 2.1/10221=89...(8) QD1 LEU 12 - H VAL 14 poor 14 70 20 - 5.1-6.0 HG LEU 15 - H VAL 14 far 0 59 0 - 5.9-7.9 QG2 ILE 11 - H VAL 14 far 0 79 0 - 6.6-7.5 QG2 VAL 25 - H VAL 14 far 0 71 0 - 6.8-7.5 QD1 LEU 109 - H VAL 14 far 0 59 0 - 7.1-16.6 QD1 LEU 51 - H VAL 14 far 0 88 0 - 7.9-9.6 QG1 VAL 69 - H VAL 14 far 0 98 0 - 8.8-9.7 QD2 LEU 17 - H VAL 14 far 0 63 0 - 9.6-11.1 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 3.0-6.0 2.1/10221=98, 8531=94...(10) HB3 LEU 12 - H VAL 14 poor 16 85 30 62 5.4-6.8 8771/10219=38...(4) HB3 GLN 96 - H VAL 14 far 0 96 0 - 8.2-12.0 Violated in 3 structures by 0.08 A. Peak 8820 from nnoeabs.peaks (8.43, 8.89, 126.92 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.78: H ALA 22 + H LEU 15 OK 78 79 100 98 3.0-3.7 2.9/8887=81, 11193=62...(12) H ASP 18 - H LEU 15 far 0 82 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8828 from nnoeabs.peaks (5.13, 8.89, 126.92 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HA LYS 13 - H LEU 15 far 0 91 0 - 6.0-6.3 HA VAL 25 - H LEU 15 far 0 87 0 - 9.2-9.9 HA ASN 20 - H LEU 15 far 0 87 0 - 9.3-9.9 Violated in 20 structures by 1.57 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 99 3.1-3.9 8814/363=66...(9) 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 = 0.92: HA VAL 21 + H LEU 17 OK 92 96 100 96 2.6-3.4 8698=55, 10309/4.8=54...(6) HA GLN 19 - H LEU 17 far 0 68 0 - 6.6-8.3 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 = 0.78: HE1 TRP 80 + H ASN 20 OK 78 100 80 98 2.9-9.6 2.8/8114=91, ~10512=37...(6) HE1 TRP 80 - HE22 GLN 81 far 2 48 5 - 4.9-11.5 H TRP 16 - H ASN 20 far 0 77 0 - 8.6-10.3 Violated in 7 structures by 0.82 A. Peak 8862 from nnoeabs.peaks (2.75, 7.31, 113.99 ppm; 5.01 A): 3 out of 4 assignments used, quality = 0.99: HB3 ASP 18 + H ASN 20 OK 95 99 100 96 4.1-5.0 8850/6234=65...(9) HB2 ASP 18 + H ASN 20 OK 61 100 100 61 4.5-5.7 8848/8115=33...(5) HG2 GLN 81 + HE22 GLN 81 OK 33 33 100 100 2.1-4.1 3.5=100 HG2 GLN 81 - H ASN 20 far 0 81 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 8864 from nnoeabs.peaks (0.84, 7.63, 113.39 ppm; 5.95 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 17 + HD21 ASN 20 OK 95 100 100 95 3.5-6.7 10300/5.7=61...(7) QD2 LEU 17 + HD21 ASN 20 OK 62 100 70 88 3.6-7.5 ~8595=42, 8596/3.5=36...(6) QD2 LEU 17 + HE21 GLN 19 OK 51 99 95 54 3.1-7.7 8849/10305=21...(7) QD1 LEU 17 + HE21 GLN 19 OK 22 99 65 34 4.4-8.5 10300/6247=27...(3) QD1 LEU 109 - HD21 ASN 20 far 5 100 5 - 6.7-25.8 QD1 LEU 109 - HE21 GLN 19 far 0 99 0 - 7.8-28.0 HB2 LYS 84 - HE21 GLN 19 far 0 99 0 - 8.0-14.1 HB2 LYS 84 - HD21 ASN 20 far 0 100 0 - 8.4-13.1 QG2 ILE 23 - HD21 ASN 20 far 0 61 0 - 8.5-10.8 HG LEU 15 - HD21 ASN 20 far 0 100 0 - 8.7-13.2 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 = 0.91: H TRP 42 + H VAL 21 OK 91 99 100 92 2.9-4.6 9235/6267=69, 9241=48...(5) H PHE 41 - H VAL 21 far 0 95 0 - 7.0-8.2 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 2.1-2.9 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 3.8-4.7 8132/602=75...(3) HB THR 37 - H ILE 23 far 0 90 0 - 8.8-9.3 Violated in 3 structures by 0.00 A. Peak 8924 from nnoeabs.peaks (4.54, 8.80, 113.81 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.91: HA TYR 39 + H ILE 23 OK 91 91 100 100 3.5-4.3 10354=89, 3.6/8562=86...(4) HA ALA 45 - H ILE 23 far 0 71 0 - 9.7-11.3 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 3.0-4.2 8084/6292=63...(14) QD2 LEU 51 + H ALA 24 OK 56 63 100 88 3.5-4.8 8144/650=29...(14) HG12 ILE 77 - H ALA 24 far 0 97 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 8938 from nnoeabs.peaks (0.84, 8.92, 123.89 ppm; 3.30 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 12 + H ALA 24 OK 99 99 100 100 2.4-3.2 10845=98, 8155/6292=42...(17) QG2 ILE 23 + H ALA 24 OK 67 68 100 99 3.5-3.7 2.1/6293=55, 3.2/6292=52...(17) QG2 VAL 25 - H ALA 24 far 15 99 15 - 4.1-4.5 QD1 LEU 51 - H ALA 24 far 9 93 10 - 3.7-5.8 QG1 VAL 103 - H ALA 24 far 0 71 0 - 5.6-8.2 QG2 VAL 102 - H ALA 24 far 0 100 0 - 6.3-7.0 QG2 ILE 11 - H ALA 24 far 0 98 0 - 7.6-8.2 HG LEU 15 - H ALA 24 far 0 100 0 - 8.2-9.8 QD1 LEU 109 - H ALA 24 far 0 100 0 - 8.3-19.3 QD1 LEU 17 - H ALA 24 far 0 100 0 - 8.6-10.2 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 3 assignments used, quality = 1.00: HG2 LYS 13 + H ALA 24 OK 96 96 100 100 4.5-6.4 3.0/8941=78, ~10866=51...(14) HG3 LYS 13 + H ALA 24 OK 96 96 100 100 4.8-6.6 3.0/8941=78, ~10866=51...(14) HB2 LEU 12 + H ALA 24 OK 95 95 100 100 5.3-5.7 3.1/10845=99...(12) 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 = 0.99: HB3 LYS 13 + H ALA 24 OK 99 100 100 99 4.3-5.1 8797/2.9=71, ~10866=55...(10) HG13 ILE 77 - H ALA 24 far 0 77 0 - 6.4-7.4 HB ILE 11 - H ALA 24 far 0 81 0 - 7.6-8.0 HB2 GLN 50 - H ALA 24 far 0 90 0 - 8.5-10.6 HB2 LEU 70 - H ALA 24 far 0 100 0 - 9.9-11.0 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 1.9-2.6 3.0/8266=70...(8) HA VAL 14 - H VAL 25 far 0 75 0 - 7.3-8.2 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 = 0.60: QE TYR 39 + H ALA 24 OK 60 100 60 99 4.0-9.2 8972/2.9=75, ~8147=59...(10) Violated in 9 structures by 1.44 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 4.6-4.7 10318=85, ~6303=71...(15) HA LYS 13 + H ALA 24 OK 65 65 100 100 4.5-4.9 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 3.4-4.1 8267=88, 1075/8266=62...(9) 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 97 3.4-4.3 10800/6312=60...(11) H SER 105 - H ASP 26 far 0 100 0 - 9.4-14.2 Violated in 4 structures by 0.03 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 4.6-5.4 9113=100, 2.1/8227=84...(9) Violated in 19 structures by 0.44 A. Peak 8981 from nnoeabs.peaks (3.71, 9.18, 119.24 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 35 + H GLN 27 OK 96 97 100 99 5.5-6.1 4.8/6321=71...(7) HB2 SER 34 + H GLN 27 OK 77 77 100 100 4.0-6.0 1.8/9115=93, 4.0/6321=83...(5) HA LEU 55 - H GLN 27 far 0 100 0 - 9.0-10.2 Violated in 3 structures by 0.01 A. Peak 8982 from nnoeabs.peaks (1.16, 9.00, 126.86 ppm; 4.33 A): 3 out of 5 assignments used, quality = 0.99: HG2 LYS 13 + H ASP 26 OK 88 99 90 99 3.1-5.8 8787=51, 4.9/8976=43...(15) HB2 LEU 12 + H ASP 26 OK 79 90 95 93 4.8-5.3 3.0/10319=62...(7) HG3 LYS 13 + H ASP 26 OK 77 99 80 98 3.0-6.1 8787=44, 4.9/8976=43...(14) QD1 LEU 36 - H ASP 26 far 0 99 0 - 6.3-7.3 HB VAL 14 - H ASP 26 far 0 65 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8983 from nnoeabs.peaks (1.44, 9.00, 126.86 ppm; 4.38 A): 4 out of 6 assignments used, quality = 0.98: HG13 ILE 11 + H ASP 26 OK 91 92 100 99 3.1-4.6 2.9/8984=64...(13) HD3 LYS 13 + H ASP 26 OK 56 65 100 86 4.1-4.9 5.8/8976=34, 3.0/8787=33...(11) HB2 LEU 36 + H ASP 26 OK 28 96 30 97 4.9-6.4 8945/6315=45...(11) HD2 LYS 13 + H ASP 26 OK 25 65 45 86 3.6-5.9 5.8/8976=34, 3.0/8787=33...(10) HB2 LEU 109 - H ASP 26 far 0 68 0 - 9.1-26.4 HG LEU 70 - H ASP 26 far 0 96 0 - 9.3-10.9 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 4 assignments used, quality = 0.97: HB ILE 11 + H ASP 26 OK 97 100 100 97 2.7-3.4 187/10322=45...(16) HB3 LYS 13 - H ASP 26 far 0 63 0 - 5.9-6.7 HB ILE 28 - H ASP 26 far 0 95 0 - 8.1-8.5 HB2 LEU 55 - H ASP 26 far 0 71 0 - 9.0-10.8 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 3.2-3.9 9141=99, 1.8/8997=89...(14) HB3 PRO 35 + H GLN 27 OK 77 99 80 97 5.4-6.4 11001=78, 1.8/11002=63...(4) HG LEU 55 - H GLN 27 far 0 100 0 - 9.1-10.4 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 2.0-3.4 9140=93, 1.8/9141=68...(15) HD2 LYS 13 - H GLN 27 far 5 99 5 - 5.3-9.1 HD3 LYS 13 - H GLN 27 far 0 99 0 - 6.2-7.6 HG3 LYS 58 - H GLN 27 far 0 100 0 - 8.4-10.2 HB2 LEU 109 - H GLN 27 far 0 99 0 - 8.9-29.1 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 3.6-5.2 9142=99, 9158/2.9=69...(17) HG2 LYS 13 - H GLN 27 far 0 100 0 - 6.1-8.5 HG3 LYS 13 - H GLN 27 far 0 100 0 - 6.1-8.6 HB2 LEU 12 - H GLN 27 far 0 70 0 - 9.2-9.7 HG LEU 51 - H GLN 27 far 0 65 0 - 9.2-12.2 Violated in 9 structures by 0.10 A. Peak 8999 from nnoeabs.peaks (1.01, 9.18, 119.24 ppm; 4.11 A): 3 out of 4 assignments used, quality = 0.79: QG1 VAL 25 + H GLN 27 OK 55 61 100 90 3.9-4.7 4.1/6319=23, 8974=21...(15) QG2 THR 33 + H GLN 27 OK 35 100 35 100 4.7-5.5 8227=100, 2.1/9113=72...(10) HG12 ILE 11 + H GLN 27 OK 28 68 45 91 3.5-6.0 2.1/9000=31, 1.8/184=30...(13) QG2 THR 37 - H GLN 27 far 0 96 0 - 5.3-6.0 Violated in 0 structures by 0.00 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 3.6-5.4 8743/6350=52...(16) QD2 LEU 36 + H GLN 27 OK 97 97 100 100 3.3-4.6 2.1/9142=78, 3.1/8997=63...(17) QG2 ILE 28 - H GLN 27 far 0 100 0 - 6.5-6.8 QD2 LEU 109 - H GLN 27 far 0 90 0 - 7.2-25.3 QG1 VAL 29 - H GLN 27 far 0 87 0 - 7.4-7.9 QG2 VAL 69 - H GLN 27 far 0 100 0 - 7.8-8.6 HB3 LEU 55 - H GLN 27 far 0 100 0 - 8.8-11.0 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 4.5-4.8 9023/3.0=64, 944/8556=55...(10) H ILE 11 + H ILE 28 OK 84 84 100 100 4.1-4.4 8734=77, 9016/6351=69...(12) H ASP 26 - H ILE 28 far 0 100 0 - 6.0-6.7 Violated in 0 structures by 0.00 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 3.9-4.3 9015/6351=87...(11) HD21 ASN 68 - H ILE 28 far 0 99 0 - 7.2-8.5 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 4.5-4.7 6069/6068=82...(10) HA2 GLY 32 - H ILE 28 far 0 93 0 - 8.2-9.4 Violated in 20 structures by 0.22 A. Peak 9049 from nnoeabs.peaks (3.66, 8.52, 126.46 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.92: HB2 SER 9 + H ILE 28 OK 92 99 95 98 3.7-5.4 3.0/9035=50, 4.3/6068=46...(13) HB3 SER 9 - H ILE 28 poor 20 99 20 - 4.1-5.5 HB3 SER 34 - H ILE 28 far 0 100 0 - 5.1-6.8 HD2 PRO 35 - H ILE 28 far 0 59 0 - 8.4-8.9 Violated in 11 structures by 0.15 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 2.9-4.0 11214=100, 8221/750=63...(14) HG12 ILE 11 - H VAL 29 far 0 85 0 - 6.1-7.3 Violated in 7 structures by 0.06 A. Peak 9067 from nnoeabs.peaks (3.95, 8.20, 128.13 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.97: HB THR 33 + H VAL 29 OK 95 100 95 100 4.5-5.2 2.1/11214=89...(8) HA3 GLY 30 + H VAL 29 OK 33 70 50 95 4.9-5.3 8208/10813=53...(6) Violated in 20 structures by 0.23 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 3.8-5.2 6413/10813=93...(6) Violated in 5 structures by 0.02 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 4.5-5.1 3.0/10813=88...(6) HA SER 9 - H VAL 29 far 0 82 0 - 7.2-7.4 Violated in 14 structures by 0.17 A. Peak 9079 from nnoeabs.peaks (8.01, 8.20, 128.13 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 32 + H VAL 29 OK 99 99 100 100 2.7-3.8 10813=99, 9084/6375=57...(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 3.8-4.5 6425/8181=78...(11) H ASP 26 - H VAL 29 far 0 91 0 - 9.5-9.9 Violated in 18 structures by 0.28 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 3.8-4.5 9080=90, 8181/6425=73...(11) H THR 33 + H SER 34 OK 82 82 100 99 4.3-4.4 3.0/6425=80, 6422=73...(6) H PHE 10 - H SER 34 far 0 59 0 - 7.9-8.6 Violated in 3 structures by 0.01 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 4.3-5.0 6421/6414=92...(5) HG12 ILE 11 - H GLY 32 far 0 68 0 - 9.2-10.4 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 2 assignments used, quality = 1.00: HB VAL 29 + H GLY 32 OK 100 100 100 100 2.7-4.5 6374/10813=85...(6) HB3 GLU 110 - H GLY 32 far 0 98 0 - 9.9-32.3 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 2.5-5.2 1.8/10349=86...(10) HB2 PRO 35 - H SER 34 far 0 85 0 - 6.2-6.6 Violated in 7 structures by 0.15 A. Peak 9120 from nnoeabs.peaks (1.98, 9.01, 117.64 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.98: HB3 GLN 27 + H SER 34 OK 98 100 100 98 4.2-4.9 3.0/10349=58...(7) HB2 GLN 27 - H SER 34 far 0 100 0 - 5.2-5.9 HB2 LYS 31 - H SER 34 far 0 100 0 - 7.4-11.1 Violated in 20 structures by 0.39 A. Peak 9121 from nnoeabs.peaks (1.84, 9.01, 117.64 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.85: HB VAL 29 + H SER 34 OK 85 85 100 100 3.6-4.8 2.1/8183=97, 4.0/9080=74...(6) HB VAL 103 - H SER 34 far 0 75 0 - 9.3-12.7 Violated in 0 structures by 0.00 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 2.0-3.2 8547=97, 9179/6447=59...(9) HA PHE 10 - H LEU 36 far 0 100 0 - 6.6-7.8 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 99 2.9-4.0 8977=57, 8547/6447=50...(13) HA PHE 10 - H THR 37 far 0 100 0 - 7.5-8.2 Violated in 4 structures by 0.02 A. Peak 9194 from nnoeabs.peaks (0.21, 7.82, 106.16 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.89: QB ALA 24 + H THR 37 OK 89 99 100 91 4.3-5.1 3.5/8267=74...(6) Violated in 1 structures by 0.01 A. Peak 9195 from nnoeabs.peaks (0.86, 7.82, 106.16 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.22: QD1 LEU 51 + H THR 37 OK 22 100 25 89 5.1-6.5 9193/3.9=50, 8969=29...(8) QG2 VAL 25 - H THR 37 far 5 95 5 - 5.2-5.9 QG1 VAL 69 - H THR 37 far 0 81 0 - 6.9-7.6 QD1 LEU 12 - H THR 37 far 0 94 0 - 7.2-8.1 QG2 VAL 103 - H THR 37 far 0 75 0 - 7.6-11.2 QG1 VAL 103 - H THR 37 far 0 100 0 - 7.6-10.0 QD1 LEU 109 - H THR 37 far 0 88 0 - 7.6-23.7 QG2 ILE 11 - H THR 37 far 0 98 0 - 8.2-9.2 Violated in 20 structures by 1.14 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 4.3-5.1 2.1/9212=81, 2.1/8905=76...(10) QG2 ILE 23 + H PHE 40 OK 78 79 100 99 4.7-5.2 4.0/8562=72, 3.2/9212=68...(7) QD2 LEU 109 - H PHE 40 far 0 92 0 - 7.2-21.8 QG2 VAL 69 - H PHE 40 far 0 100 0 - 9.5-10.3 QD2 LEU 36 - H PHE 40 far 0 96 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 9210 from nnoeabs.peaks (0.86, 9.07, 121.99 ppm; 4.89 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 51 - H PHE 40 far 10 100 10 - 4.1-7.5 QD1 LEU 12 - H PHE 40 far 0 96 0 - 5.9-6.9 QD1 LEU 109 - H PHE 40 far 0 91 0 - 6.4-21.5 QD1 LEU 17 - H PHE 40 far 0 84 0 - 6.8-8.5 QG2 VAL 25 - H PHE 40 far 0 96 0 - 6.9-7.6 HG LEU 15 - H PHE 40 far 0 91 0 - 8.1-9.7 QG2 VAL 103 - H PHE 40 far 0 71 0 - 8.9-12.0 QG1 VAL 103 - H PHE 40 far 0 99 0 - 9.1-12.0 QD2 LEU 17 - H PHE 40 far 0 93 0 - 9.1-10.8 QG2 VAL 102 - H PHE 40 far 0 88 0 - 10.0-10.9 Violated in 18 structures by 0.38 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 3.7-4.7 10401/3.0=67...(13) HG LEU 17 - H PHE 40 far 0 61 0 - 9.0-11.1 Violated in 1 structures by 0.01 A. Peak 9212 from nnoeabs.peaks (1.72, 9.07, 121.99 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 23 + H PHE 40 OK 100 100 100 100 2.8-3.8 8906=77, 1.8/8905=73...(14) HB VAL 25 - H PHE 40 far 0 98 0 - 7.6-8.4 HB3 LEU 36 - H PHE 40 far 0 84 0 - 9.9-11.1 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 4 assignments used, quality = 0.99: HA ALA 24 + H PHE 40 OK 99 100 100 99 3.6-4.4 2.1/8279=79, 8973=60...(12) HA ALA 47 + H PHE 40 OK 27 84 35 93 4.7-5.6 2.1/9211=61, ~10401=34...(7) HA SER 38 - H PHE 40 far 0 97 0 - 5.8-6.3 HA LEU 109 - H PHE 40 far 0 100 0 - 8.8-29.8 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 3.9-4.7 2.1/8280=90...(8) HA TRP 42 - H PHE 40 far 0 94 0 - 8.0-8.8 Violated in 1 structures by 0.00 A. Peak 9232 from nnoeabs.peaks (1.61, 9.31, 123.27 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.90: HB2 ARG 44 + H PHE 41 OK 90 100 95 96 3.9-6.7 10899/6502=65...(6) HB2 GLN 50 - H PHE 41 far 0 99 0 - 5.9-7.2 HB3 PRO 43 - H PHE 41 far 0 82 0 - 9.2-10.0 Violated in 12 structures by 0.19 A. Peak 9233 from nnoeabs.peaks (1.44, 9.31, 123.27 ppm; 3.93 A): 2 out of 3 assignments used, quality = 0.88: QB ALA 47 + H PHE 41 OK 72 99 75 97 2.8-5.1 10401/6494=48, 8314=42...(11) QB ALA 45 + H PHE 41 OK 57 77 100 75 2.8-4.4 8293/9232=28, 9261=26...(8) HB2 LEU 109 - H PHE 41 far 0 59 0 - 8.9-32.3 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 3.2-5.0 8880=78, 8117/3.8=52...(8) QD2 LEU 55 - H LEU 36 far 0 68 0 - 5.6-6.5 QG2 ILE 61 - H LEU 36 far 0 57 0 - 8.7-10.1 Violated in 1 structures by 0.02 A. Peak 9236 from nnoeabs.peaks (0.12, 9.30, 125.35 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 22 + H TRP 42 OK 99 100 100 99 3.7-4.8 8132/6509=74...(9) QD1 LEU 15 - H TRP 42 far 0 100 0 - 6.7-9.0 QD1 ILE 61 - H LEU 36 far 0 72 0 - 7.0-8.1 Violated in 2 structures by 0.01 A. Peak 9237 from nnoeabs.peaks (1.44, 9.30, 125.35 ppm; 4.13 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 47 + H TRP 42 OK 97 99 100 97 3.9-4.6 8314=56, 9293/9235=40...(13) HB2 LEU 36 + H LEU 36 OK 71 71 100 100 2.5-3.1 4.0=100 QB ALA 45 - H TRP 42 poor 14 71 20 - 4.6-6.3 HG13 ILE 11 - H LEU 36 far 0 81 0 - 5.5-8.2 HG3 LYS 58 - H LEU 36 far 0 58 0 - 8.2-9.6 HB ILE 77 - H TRP 42 far 0 84 0 - 9.4-10.1 QB ALA 57 - H LEU 36 far 0 85 0 - 10.0-10.7 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 2.9-4.6 8877=92, 4.0/9235=72...(5) H ALA 45 + H TRP 42 OK 59 61 100 96 3.6-5.1 8294/3.0=57, 2.9/9261=38...(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 2.2-3.9 8294/6540=56...(7) HA ALA 22 - H ARG 44 far 0 96 0 - 6.7-9.4 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 3.6-5.1 3.0/8294=87, 4.8/9267=53...(9) H PHE 41 + H ALA 45 OK 82 98 100 84 4.0-5.8 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 = 0.96: HE3 TRP 42 + H ALA 47 OK 96 100 100 96 2.3-4.3 9262/6561=52...(10) Violated in 2 structures by 0.04 A. Peak 9264 from nnoeabs.peaks (7.34, 7.86, 125.61 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.93: HZ3 TRP 42 + H ALA 47 OK 93 99 95 99 3.9-6.5 2.5/9263=90...(7) HE22 GLN 50 - H ALA 47 far 5 100 5 - 4.7-8.3 Violated in 6 structures by 0.17 A. Peak 9267 from nnoeabs.peaks (3.52, 8.73, 120.28 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 43 + H ALA 45 OK 99 100 100 99 2.9-4.8 2.5/8294=86, 3.6/6540=74...(9) HD2 PRO 43 - H ALA 45 far 0 98 0 - 5.7-6.6 Violated in 1 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 96 100 100 96 3.3-5.3 3.0/8294=76, 4.7/9267=45...(8) HB3 TRP 42 + H ALA 45 OK 90 100 95 95 3.4-6.3 3.0/8294=76, 4.7/9267=45...(8) HB3 ASN 85 + H ASN 85 OK 28 28 100 100 2.5-3.7 4.0=100 HB3 ASP 46 - H ALA 45 far 0 100 0 - 5.7-7.1 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 4 assignments used, quality = 0.75: H TRP 48 + H ALA 47 OK 75 79 100 94 2.7-3.0 4.6=92, ~9315=34 H ALA 22 - H ALA 47 far 0 97 0 - 8.7-9.8 H ASN 78 - H ALA 47 far 0 99 0 - 9.8-11.3 H THR 74 - H ALA 47 far 0 75 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9290 from nnoeabs.peaks (5.63, 7.86, 125.61 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.95: HA TRP 42 + H ALA 47 OK 95 96 100 99 3.6-5.0 4.7/9263=70, 8313/2.9=42...(11) HA ALA 22 - H ALA 47 far 4 79 5 - 6.2-7.2 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 - 6.1-7.4 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 2.7-3.0 4.6=100 H ARG 44 - H TRP 48 far 0 97 0 - 8.5-9.8 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 4.2-4.7 9847=81, 3.6/9341=75...(12) H ALA 24 - HE1 TRP 48 far 0 65 0 - 9.2-10.1 Violated in 0 structures by 0.00 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 2.7-3.4 8657=58, 3.6/9345=53...(12) H ASN 78 - HE1 TRP 48 far 0 73 0 - 7.7-8.9 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 3.9-4.5 2.9/9345=81...(14) H TRP 48 - HE1 TRP 48 far 0 71 0 - 6.7-6.9 H ILE 77 - HE1 TRP 48 far 0 70 0 - 6.9-7.7 H ASP 53 - HE1 TRP 48 far 0 100 0 - 8.5-9.9 Violated in 3 structures by 0.02 A. Peak 9309 from nnoeabs.peaks (8.17, 9.51, 130.48 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.94: H LEU 70 + HE1 TRP 48 OK 94 99 95 100 4.6-5.5 9830=98, 3.0/9341=80...(15) HE3 TRP 42 - HE1 TRP 48 far 0 100 0 - 9.6-11.0 H PHE 79 - HE1 TRP 48 far 0 100 0 - 10.0-11.0 Violated in 20 structures by 0.51 A. Peak 9310 from nnoeabs.peaks (7.08, 9.51, 130.48 ppm; 4.37 A): 1 out of 4 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 - 7.7-9.5 QE PHE 40 - HE1 TRP 48 far 0 99 0 - 8.7-10.4 HD21 ASN 68 - HE1 TRP 48 far 0 90 0 - 9.8-10.5 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 2.0-2.4 3.6=100 HB3 LYS 52 - H TRP 48 far 0 92 0 - 7.1-9.6 HG LEU 70 - H TRP 48 far 0 98 0 - 8.7-10.1 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 2.7-3.2 8546/8744=89...(9) HB2 PRO 43 - H TRP 48 far 0 95 0 - 7.7-10.2 QD2 LEU 12 - H TRP 48 far 0 82 0 - 7.9-8.9 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 3.5-4.4 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 3.8-4.6 2.1/9347=74...(12) HA ALA 47 - HE1 TRP 48 far 0 99 0 - 9.6-9.8 HA ALA 24 - HE1 TRP 48 far 0 96 0 - 9.7-10.7 Violated in 1 structures by 0.00 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 2.3-3.4 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 = 0.98: HA TRP 48 + HE1 TRP 48 OK 89 99 95 95 4.8-5.0 9298/2.6=61...(11) HA THR 74 + HE1 TRP 48 OK 80 81 100 100 3.9-4.7 3.0/9307=67, 9914/2.6=54...(12) HA ILE 67 - HE1 TRP 48 far 0 99 0 - 6.0-6.9 Violated in 19 structures by 0.11 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 3.2-4.1 1.8/9344=77, 2.9/9341=59...(27) HB VAL 69 - HE1 TRP 48 far 0 73 0 - 6.7-7.8 HB3 GLU 101 - HE1 TRP 48 far 0 100 0 - 9.8-11.7 Violated in 5 structures by 0.06 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 2.0-2.7 1.8/9343=69, 9835=55...(24) HB2 ARG 66 - HE1 TRP 48 far 0 85 0 - 8.2-10.3 HG13 ILE 67 - HE1 TRP 48 far 0 96 0 - 8.8-9.8 HB2 LEU 55 - HE1 TRP 48 far 0 99 0 - 9.4-11.9 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 2.4-3.4 8501=56, 8478/2.6=53...(20) HG13 ILE 77 - HE1 TRP 48 far 0 75 0 - 6.2-7.6 HG LEU 12 - HE1 TRP 48 far 0 97 0 - 8.5-9.5 Violated in 6 structures by 0.02 A. Peak 9346 from nnoeabs.peaks (1.42, 9.51, 130.48 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.69: HG LEU 70 + HE1 TRP 48 OK 69 98 70 100 4.4-5.3 2.1/9350=83, 2.9/9344=70...(22) HB3 LYS 52 - HE1 TRP 48 far 0 92 0 - 5.6-8.5 QB ALA 47 - HE1 TRP 48 far 0 98 0 - 7.1-7.5 Violated in 20 structures by 0.79 A. Peak 9347 from nnoeabs.peaks (0.97, 9.51, 130.48 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HE1 TRP 48 OK 99 99 100 100 4.5-5.0 2.1/9340=74...(11) HG3 LYS 52 - HE1 TRP 48 far 0 75 0 - 5.5-8.6 QG1 VAL 76 - HE1 TRP 48 far 0 77 0 - 8.1-9.0 QG1 VAL 25 - HE1 TRP 48 far 0 100 0 - 8.3-9.4 QG2 THR 37 - HE1 TRP 48 far 0 84 0 - 9.5-10.4 QG1 VAL 14 - HE1 TRP 48 far 0 88 0 - 9.7-11.1 Violated in 20 structures by 0.21 A. Peak 9348 from nnoeabs.peaks (0.78, 9.51, 130.48 ppm; 5.26 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 69 + HE1 TRP 48 OK 100 100 100 100 5.0-6.1 11285/9346=87...(10) QD1 ILE 23 + HE1 TRP 48 OK 78 79 100 99 5.1-5.7 9325/2.6=74...(10) HG2 LYS 52 - HE1 TRP 48 far 15 99 15 - 5.4-8.4 QD1 ILE 67 - HE1 TRP 48 far 9 94 10 - 6.0-7.0 QG2 ILE 23 - HE1 TRP 48 far 0 92 0 - 6.7-7.4 HB3 LEU 55 - HE1 TRP 48 far 0 97 0 - 9.4-11.9 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 = 0.95: QD1 LEU 70 + HE1 TRP 48 OK 90 95 95 100 4.1-4.8 2.1/9350=77, 2.1/9346=64...(22) QD2 LEU 51 + HE1 TRP 48 OK 48 61 90 88 3.7-5.0 8495/9345=41...(10) HB2 LYS 52 - HE1 TRP 48 far 0 70 0 - 5.0-8.7 QD1 LEU 55 - HE1 TRP 48 far 0 99 0 - 6.9-8.1 Violated in 12 structures by 0.08 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 2.7-4.0 9845=79, 2.1/9346=54...(25) Violated in 4 structures by 0.04 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 2.6-2.9 8320=98, 6584/9367=55...(7) H LYS 52 + H GLN 49 OK 44 77 90 63 4.6-5.2 9424/3.6=38, 1354/3.0=29...(4) 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 3.3-3.9 8316/3.0=64, 11077=54...(9) HH2 TRP 42 - H GLN 49 far 5 99 5 - 4.7-9.5 HZ2 TRP 48 - H GLN 49 far 0 68 0 - 7.7-8.3 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 97 2.7-3.0 4.6=90, 4.0/10817=52...(4) H LEU 55 - H GLN 49 far 0 96 0 - 9.5-9.9 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 = 0.29: H ASP 53 + HE21 GLN 49 OK 29 98 30 98 4.5-6.9 9448/1.7=73...(6) H TRP 48 - HE21 GLN 49 far 0 95 0 - 7.0-8.9 Violated in 19 structures by 1.15 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 2.3-2.9 4.6=100 HE3 LYS 52 - H GLN 49 far 0 98 0 - 6.8-7.8 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 1.8-4.4 9361=99, 1.8/9360=87...(13) HB2 ASP 53 - H GLN 49 far 0 77 0 - 6.2-8.0 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 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 9368 from nnoeabs.peaks (2.06, 7.57, 118.11 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + H GLN 49 OK 100 100 100 100 2.2-2.8 3.9=100 HG3 GLN 50 - H GLN 49 poor 14 96 25 58 3.7-6.4 1430/8320=53...(3) 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 2.7-4.2 1.8/8318=86, 9436=66...(13) Violated in 12 structures by 0.05 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 3.1-4.3 1.8/8319=91, 9376/1.7=89...(13) Violated in 0 structures by 0.00 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 3.5-5.6 2.9/8318=100...(11) QG2 THR 74 - HE21 GLN 49 far 0 100 0 - 8.9-11.8 QG2 THR 37 - HE21 GLN 49 far 0 63 0 - 10.0-11.5 Violated in 0 structures by 0.00 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 - 7.9-9.2 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 3.7-6.3 3.4/8318=92, 3.4/9376=87...(12) QB ALA 47 - HE21 GLN 49 far 0 75 0 - 8.0-9.2 HG LEU 70 - HE21 GLN 49 far 0 75 0 - 8.8-10.7 Violated in 15 structures by 0.38 A. Peak 9381 from nnoeabs.peaks (1.39, 7.83, 115.43 ppm; 5.59 A): 1 out of 3 assignments used, quality = 0.55: HB3 LYS 52 + HE22 GLN 49 OK 55 100 55 100 4.3-6.9 3.4/8319=90, 9380/1.7=85...(11) QB ALA 47 - HE22 GLN 49 far 0 68 0 - 7.7-8.2 HG LEU 70 - HE22 GLN 49 far 0 68 0 - 9.1-11.1 Violated in 17 structures by 0.73 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 97 100 100 97 4.4-4.7 3.6/6581=76, 4.6/8320=66...(4) H ASP 53 + H GLN 50 OK 83 88 100 94 4.7-5.2 6657/3.0=74...(3) H LEU 55 - H GLN 50 far 0 68 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 9383 from nnoeabs.peaks (7.11, 8.05, 116.44 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 40 + H GLN 50 OK 98 99 100 100 4.8-5.5 10754/6591=66...(13) HZ PHE 40 - H GLN 50 far 0 85 0 - 6.1-7.0 HH2 TRP 48 - H GLN 50 far 0 61 0 - 9.3-9.9 Violated in 18 structures by 0.18 A. Peak 9389 from nnoeabs.peaks (7.12, 6.37, 109.01 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.88: QD PHE 40 + HE21 GLN 50 OK 88 100 90 98 2.5-5.6 9390/1.7=61, 9388/3.5=46...(8) HZ PHE 40 - HE21 GLN 50 far 0 79 0 - 5.3-7.9 Violated in 15 structures by 0.38 A. Peak 9390 from nnoeabs.peaks (7.12, 7.35, 109.01 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 40 + HE22 GLN 50 OK 94 100 95 100 1.9-6.3 9389/1.7=86...(8) HZ PHE 40 - HE22 GLN 50 poor 13 79 50 34 4.1-8.1 9385/4.5=16...(3) Violated in 8 structures by 0.24 A. Peak 9393 from nnoeabs.peaks (1.48, 6.37, 109.01 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.59: QB ALA 45 + HE21 GLN 50 OK 59 99 60 99 1.9-6.4 8296=94, 9394/1.7=69...(5) QB ALA 57 - HE21 GLN 50 far 0 68 0 - 7.1-11.7 HB3 LEU 51 - HE21 GLN 50 far 0 99 0 - 7.8-10.8 HG2 PRO 43 - HE21 GLN 50 far 0 100 0 - 9.6-16.0 Violated in 18 structures by 1.23 A. Peak 9394 from nnoeabs.peaks (1.48, 7.35, 109.01 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.63: QB ALA 45 + HE22 GLN 50 OK 63 99 65 98 2.6-5.9 8297=83, 9393/1.7=76...(5) HB3 LEU 51 - HE22 GLN 50 far 0 99 0 - 6.6-10.3 QB ALA 57 - HE22 GLN 50 far 0 68 0 - 7.7-10.7 Violated in 12 structures by 0.76 A. Peak 9395 from nnoeabs.peaks (1.45, 8.05, 116.44 ppm; 4.30 A): 2 out of 5 assignments used, quality = 0.87: QB ALA 47 + H GLN 50 OK 81 84 100 96 4.6-4.8 2.1/6581=80, 8306/4.0=45...(6) HB3 LEU 51 + H GLN 50 OK 31 75 60 69 4.5-6.3 4.0/6617=61, 1459/3.6=12 QB ALA 45 - H GLN 50 far 14 96 15 - 4.8-5.8 HG LEU 70 - H GLN 50 far 0 84 0 - 9.1-10.3 QB ALA 57 - H GLN 50 far 0 98 0 - 9.3-10.1 Violated in 9 structures by 0.10 A. Peak 9397 from nnoeabs.peaks (0.77, 7.70, 120.84 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.99: QD1 ILE 23 + H LEU 51 OK 97 97 100 100 3.3-4.8 8907=93, 9398/4.0=60...(10) HG2 LYS 52 + H LEU 51 OK 74 85 90 96 4.2-6.0 4.9/6631=56, 4.8/6658=50...(8) QG2 VAL 69 - H LEU 51 far 0 99 0 - 6.0-7.4 QG2 ILE 23 - H LEU 51 far 0 68 0 - 6.5-7.8 QG2 ILE 90 - H LYS 84 far 0 45 0 - 7.6-9.4 QD2 LEU 36 - H LEU 51 far 0 90 0 - 7.7-9.3 HB3 LEU 55 - H LEU 51 far 0 100 0 - 8.0-9.6 QD1 ILE 67 - H LEU 51 far 0 71 0 - 8.7-10.3 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 3.6-3.9 9301=79, 9424/6631=64...(11) HA THR 74 - H LEU 51 far 0 71 0 - 9.6-10.8 HA ILE 67 - H LEU 51 far 0 96 0 - 9.7-11.1 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 3.8-5.0 9404/6631=54...(9) HA ILE 67 - H LYS 52 far 0 95 0 - 7.3-9.2 HA GLU 56 - H LYS 52 far 0 68 0 - 8.1-8.6 HA THR 74 - H LYS 52 far 0 68 0 - 9.2-10.5 Violated in 5 structures by 0.09 A. Peak 9448 from nnoeabs.peaks (7.83, 8.38, 117.91 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.25: HE22 GLN 49 + H ASP 53 OK 25 100 25 98 5.2-6.2 1.7/9363=82...(5) H ALA 47 - H ASP 53 far 0 77 0 - 8.9-9.7 Violated in 20 structures by 1.15 A. Peak 9451 from nnoeabs.peaks (1.94, 8.38, 117.91 ppm; 4.91 A): 2 out of 7 assignments used, quality = 0.85: HB2 GLU 56 + H ASP 53 OK 71 73 100 97 4.3-4.9 1710/3.0=58, ~1718=56...(7) HB2 GLU 54 + H ASP 53 OK 47 99 50 96 5.7-6.1 6685/6680=91...(4) HB3 GLN 19 - H ASP 18 far 3 59 5 - 5.8-6.9 HB3 GLN 89 - H ASP 18 far 0 90 0 - 7.7-12.6 HB3 LEU 70 - H ASP 53 far 0 100 0 - 8.6-9.8 HG13 ILE 90 - H ASP 18 far 0 90 0 - 9.4-14.5 HB VAL 69 - H ASP 53 far 0 84 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 9452 from nnoeabs.peaks (7.09, 7.64, 120.64 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.71: HZ PHE 40 + H GLU 54 OK 71 100 75 94 4.7-5.5 9454/3.0=52...(7) QE PHE 40 - H GLU 54 far 4 90 5 - 4.9-5.6 QD PHE 40 - H GLU 54 far 0 61 0 - 6.5-7.1 QE PHE 99 - H LYS 84 far 0 47 0 - 9.8-11.7 Violated in 20 structures by 0.85 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 4.7-4.9 6730/3.0=71...(10) H LYS 58 - H GLU 54 far 0 77 0 - 6.4-7.0 Violated in 20 structures by 0.55 A. Peak 9469 from nnoeabs.peaks (1.74, 7.64, 120.64 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 55 + H GLU 54 OK 97 100 100 97 4.1-4.5 6705/6689=87...(5) HB VAL 25 - H GLU 54 far 0 77 0 - 6.5-7.6 HB3 ARG 66 - H GLU 54 far 0 88 0 - 8.0-9.9 HB3 LEU 36 - H GLU 54 far 0 99 0 - 8.3-9.2 HG12 ILE 23 - H GLU 54 far 0 95 0 - 8.8-9.6 HB ILE 23 - H GLU 54 far 0 63 0 - 9.9-11.1 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 9 assignments used, quality = 0.87: HB2 LYS 84 + H LYS 84 OK 71 72 100 100 2.3-3.6 4.0=87, 1.8/3227=64...(17) HG2 LYS 52 + H GLU 54 OK 53 91 80 73 4.4-6.4 4.8/6680=41...(4) QD2 LEU 36 - H GLU 54 far 0 87 0 - 6.2-7.1 QG2 VAL 25 - H GLU 54 far 0 71 0 - 6.2-7.3 QG2 VAL 69 - H GLU 54 far 0 68 0 - 6.4-7.4 QG2 ILE 90 - H LYS 84 far 0 57 0 - 7.6-9.4 QD1 LEU 12 - H GLU 54 far 0 73 0 - 8.1-9.4 QD1 ILE 67 - H GLU 54 far 0 98 0 - 8.3-9.8 QG2 ILE 23 - H GLU 54 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9471 from nnoeabs.peaks (0.45, 7.64, 120.64 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 55 + H GLU 54 OK 95 96 100 99 5.2-5.8 2.1/9469=83...(6) HB2 LYS 52 + H GLU 54 OK 81 84 100 96 4.7-5.6 4.7/6680=70, 4.0/6654=70...(5) QD2 LEU 51 - H GLU 54 far 0 77 0 - 6.0-6.3 QD1 LEU 70 - H GLU 54 far 0 85 0 - 6.1-7.1 Violated in 11 structures by 0.01 A. Peak 9505 from nnoeabs.peaks (0.86, 8.44, 116.32 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.86: QD1 LEU 51 + H LEU 55 OK 86 100 90 96 3.3-5.9 10683/1638=50...(11) QG2 VAL 25 - H LEU 55 far 0 99 0 - 5.4-6.3 QG1 VAL 69 - H LEU 55 far 0 65 0 - 6.8-7.4 QG2 VAL 102 - H ASN 78 far 0 92 0 - 6.9-7.9 QD1 LEU 12 - H ASN 78 far 0 97 0 - 7.5-8.5 QD1 LEU 12 - H LEU 55 far 0 99 0 - 7.7-9.1 HD2 LYS 98 - H ASN 78 far 0 96 0 - 8.3-11.3 QD1 LEU 51 - H ASN 78 far 0 99 0 - 9.8-12.0 Violated in 2 structures by 0.19 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 4.2-4.3 9534=97, 6740/6733=80...(10) HG3 LYS 58 - H GLU 56 far 0 87 0 - 5.1-7.6 HG13 ILE 11 - H SER 9 far 0 47 0 - 6.4-7.4 HG LEU 70 - H GLU 56 far 0 96 0 - 6.8-8.0 HB2 LEU 36 - H SER 9 far 0 50 0 - 8.3-9.3 HG2 LYS 31 - H SER 9 far 0 48 0 - 9.0-12.6 HB2 LEU 36 - H GLU 56 far 0 96 0 - 10.0-10.6 Violated in 20 structures by 0.35 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 4.7-4.9 3.0/6730=97...(10) H LEU 51 - H ALA 57 far 0 61 0 - 9.2-9.7 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 = 0.85: HB3 LYS 58 + H ALA 57 OK 66 96 70 98 4.6-6.0 3.0/9539=54, 6748/4.5=51...(20) HB2 LEU 55 + H ALA 57 OK 57 65 90 97 4.7-5.3 3.0/6732=60, 4.6/6733=55...(10) HB2 ARG 66 - H ALA 57 far 0 91 0 - 6.5-7.6 HG LEU 36 - H ALA 57 far 0 100 0 - 7.3-8.1 QB ALA 62 - H ALA 57 far 0 99 0 - 9.6-10.4 Violated in 14 structures by 0.09 A. Peak 9539 from nnoeabs.peaks (1.28, 6.98, 118.03 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.99: HG2 LYS 58 + H ALA 57 OK 99 100 100 99 3.4-5.1 9543/6740=88...(17) HB ILE 61 - H ALA 57 poor 11 98 25 47 5.2-6.9 6749/4.5=16, 2.1/9540=14...(7) HG2 ARG 66 - H ALA 57 far 0 100 0 - 7.7-9.6 Violated in 14 structures by 0.25 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 4.9-5.3 1696/6732=74...(14) QG2 ILE 61 + H ALA 57 OK 38 100 55 70 4.9-6.7 6721/6733=28...(10) HB2 LYS 58 + H ALA 57 OK 28 94 30 99 4.9-6.2 3.0/9539=67, 6747/4.5=59...(15) 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 3.3-4.4 9548/6748=52...(18) Violated in 17 structures by 0.28 A. Peak 9560 from nnoeabs.peaks (3.55, 7.01, 118.78 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.83: HA GLU 56 + H LYS 58 OK 83 100 100 83 3.8-4.6 3.0/9577=61...(6) HB3 TRP 60 - H LYS 58 far 0 87 0 - 8.3-8.5 Violated in 7 structures by 0.03 A. Peak 9561 from nnoeabs.peaks (3.72, 7.01, 118.78 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 55 + H LYS 58 OK 98 98 100 100 3.2-3.5 3.6/9577=50, 9494=47...(16) 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 = 0.96: H GLU 56 + H LYS 58 OK 96 97 100 99 4.2-4.4 3.0/9560=64, 9534/3.7=63...(9) Violated in 1 structures by 0.00 A. Peak 9581 from nnoeabs.peaks (7.00, 10.44, 130.59 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.70: H ILE 61 + HE1 TRP 60 OK 46 71 65 99 5.0-5.7 9578/2.6=75...(9) H LYS 58 + HE1 TRP 60 OK 45 100 45 100 5.2-5.8 3.0/9585=69, 3.7/9600=65...(12) H ALA 57 - HE1 TRP 60 far 0 82 0 - 7.5-8.2 QD PHE 10 - HE1 TRP 60 far 0 63 0 - 7.7-8.6 Violated in 20 structures by 0.16 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 4.0-4.3 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): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 60 - HE1 TRP 60 far 0 93 0 - 5.0-5.0 HE3 TRP 60 - HE1 TRP 60 far 0 88 0 - 5.3-5.3 QE PHE 10 - HE1 TRP 60 far 0 82 0 - 5.8-6.8 Violated in 20 structures by 0.77 A. Peak 9585 from nnoeabs.peaks (4.09, 10.44, 130.59 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 58 + HE1 TRP 60 OK 99 99 100 100 3.3-4.3 3.0/9600=68, 9568/2.6=65...(17) HB THR 8 - HE1 TRP 60 far 0 96 0 - 8.1-9.5 HA VAL 6 - HE1 TRP 60 far 0 100 0 - 9.4-15.5 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 = 0.84: HB2 TRP 60 + HE1 TRP 60 OK 71 71 100 99 4.8-4.8 5.3=64, 1883/2.6=62...(8) HE3 LYS 58 + HE1 TRP 60 OK 45 100 45 100 3.8-5.7 3.0/9594=75, 3.0/9596=70...(21) Violated in 3 structures by 0.00 A. Peak 9592 from nnoeabs.peaks (2.87, 10.44, 130.59 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HE2 LYS 58 + HE1 TRP 60 OK 99 99 100 100 3.8-5.4 10759=98, 3.0/9594=93...(22) 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 - 9.0-9.6 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 = 0.42: HD2 LYS 58 + HE1 TRP 60 OK 42 94 45 100 2.1-5.0 1.8/9596=67, 3.0/9595=57...(22) HG LEU 36 - HE1 TRP 60 far 0 63 0 - 6.3-7.2 HB2 LEU 55 - HE1 TRP 60 far 0 100 0 - 7.7-9.7 QB ALA 62 - HE1 TRP 60 far 0 82 0 - 9.1-9.6 HB2 ARG 66 - HE1 TRP 60 far 0 97 0 - 9.9-11.5 Violated in 14 structures by 0.66 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 1.8-4.7 1.8/9597=64, 3.0/9594=63...(24) QB ALA 57 - HE1 TRP 60 far 0 73 0 - 5.7-6.6 HB2 LEU 36 - HE1 TRP 60 far 0 96 0 - 7.0-8.5 Violated in 6 structures by 0.07 A. Peak 9596 from nnoeabs.peaks (1.36, 10.44, 130.59 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: HD3 LYS 58 + HE1 TRP 60 OK 100 100 100 100 2.3-4.5 1.8/9594=83...(24) QB ALA 3 - HE1 TRP 60 far 0 82 0 - 5.6-20.2 Violated in 5 structures by 0.04 A. Peak 9597 from nnoeabs.peaks (1.29, 10.44, 130.59 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.98: HG2 LYS 58 + HE1 TRP 60 OK 98 98 100 100 2.9-4.9 1.8/9595=87, 3.0/9594=74...(21) HB ILE 61 - HE1 TRP 60 far 0 92 0 - 5.4-7.4 Violated in 5 structures by 0.10 A. Peak 9598 from nnoeabs.peaks (1.16, 10.44, 130.59 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HE1 TRP 60 OK 100 100 100 100 3.7-4.6 8239/2.8=76, 10352=63...(15) QG2 THR 5 - HE1 TRP 60 far 0 91 0 - 9.6-15.3 Violated in 14 structures by 0.26 A. Peak 9599 from nnoeabs.peaks (0.79, 10.44, 130.59 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.40: QD2 LEU 36 + HE1 TRP 60 OK 40 100 40 100 5.1-6.5 2.1/9598=91, 9146/2.8=81...(15) HB3 LEU 55 - HE1 TRP 60 far 0 90 0 - 7.2-9.2 QG1 VAL 29 - HE1 TRP 60 far 0 59 0 - 9.5-11.2 Violated in 20 structures by 1.04 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 2.4-4.4 3.0/9595=62, 3.6/9594=56...(18) QD2 LEU 55 - HE1 TRP 60 far 0 65 0 - 6.0-6.8 QG2 ILE 61 - HE1 TRP 60 far 0 79 0 - 6.1-7.0 Violated in 5 structures by 0.04 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 3.2-3.8 8251/9598=57...(21) Violated in 0 structures by 0.00 A. Peak 9618 from nnoeabs.peaks (1.56, 6.97, 123.95 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.94: HB3 LYS 58 + H ILE 61 OK 94 98 100 95 3.0-3.8 8377/6804=52...(13) QB ALA 62 - H ILE 61 far 0 99 0 - 5.3-5.7 HB2 LEU 55 - H ILE 61 far 0 59 0 - 5.6-7.5 HB2 ARG 66 - H ILE 61 far 0 87 0 - 6.7-8.4 HG LEU 36 - H ILE 61 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 9628 from nnoeabs.peaks (4.21, 6.97, 123.95 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HA HIS 59 + H ILE 61 OK 100 100 100 100 3.4-4.0 10443=98, 3.6/6790=70...(5) HA ALA 62 - H ILE 61 far 9 87 10 - 5.1-5.5 HB THR 5 - H ILE 61 far 0 91 0 - 9.1-16.7 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 = 0.97: HZ PHE 10 + H ALA 62 OK 95 100 100 95 2.9-4.1 11038/6810=58...(10) HE3 TRP 60 + H ALA 62 OK 48 85 65 86 4.8-6.3 10891/6808=36...(9) Violated in 0 structures by 0.00 A. Peak 9644 from nnoeabs.peaks (7.24, 9.34, 132.16 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 10 + H ALA 62 OK 97 99 100 98 3.2-4.2 8383/6810=69...(10) HZ3 TRP 60 + H ALA 62 OK 54 92 70 84 4.9-6.9 11085/3.6=46...(8) HH2 TRP 60 - H ALA 62 far 0 94 0 - 6.4-8.1 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 2.3-2.8 8390/6815=85...(11) HB3 PHE 10 - H ALA 62 far 0 100 0 - 7.2-8.1 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 2.8-3.8 8372/6810=86...(10) 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 2 assignments used, quality = 0.99: QB ALA 64 + H GLU 63 OK 99 99 100 100 4.4-4.6 6836/6829=95...(8) QB ALA 3 - H GLU 63 far 0 100 0 - 9.6-21.3 Violated in 20 structures by 0.16 A. Peak 9664 from nnoeabs.peaks (2.17, 8.80, 123.94 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 63 - H GLU 63 far 0 100 0 - 4.4-4.5 HG2 GLU 63 - H GLU 63 far 0 100 0 - 4.4-4.5 Violated in 20 structures by 0.53 A. Peak 9682 from nnoeabs.peaks (0.82, 8.85, 117.44 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.41: QD1 ILE 67 + H ALA 64 OK 41 91 45 100 5.1-5.9 3.2/8411=72, 9750/3.6=64...(18) QG1 VAL 6 - H ALA 64 far 0 91 0 - 6.3-14.9 QG2 VAL 6 - H ALA 64 far 0 96 0 - 8.0-13.4 Violated in 20 structures by 0.89 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 15 100 15 - 5.3-6.5 Violated in 20 structures by 1.30 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 4.4-4.7 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 = 0.87: HA ALA 62 + H ALA 64 OK 87 96 90 100 4.5-5.0 2.1/8410=91...(8) Violated in 20 structures by 0.76 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...(10) Violated in 7 structures by 0.01 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 3.7-4.5 8451/9704=65, 9488=54...(18) QD1 LEU 70 + H ARG 66 OK 84 100 85 99 4.9-5.9 9488=40, 8429/9734=39...(14) 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 3.9-5.3 2132/6865=81...(17) QG2 VAL 69 + H ARG 66 OK 96 96 100 100 3.9-5.0 8455/3.0=79, 2.1/9704=76...(16) HB3 LEU 55 + H ARG 66 OK 58 85 70 98 4.9-6.0 8420/3.0=37, 3.1/9488=36...(15) QD2 LEU 36 - H ARG 66 far 0 100 0 - 6.7-7.2 HG2 LYS 52 - H ARG 66 far 0 100 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 9704 from nnoeabs.peaks (0.90, 7.83, 120.22 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 69 + H ARG 66 OK 98 99 100 99 4.9-5.2 8454/3.0=83, ~8455=50...(9) QG2 ILE 67 - H ARG 66 far 0 100 0 - 5.7-5.8 HG3 LYS 52 - H ARG 66 far 0 61 0 - 8.4-10.5 Violated in 20 structures by 0.49 A. Peak 9725 from nnoeabs.peaks (1.39, 7.83, 120.22 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.84: QB ALA 64 + H ARG 66 OK 84 99 85 100 4.5-5.0 6844/6848=81, 9694=77...(12) HB3 LYS 52 - H ARG 66 far 0 99 0 - 7.7-10.9 HD3 LYS 58 - H ARG 66 far 0 87 0 - 8.5-11.0 Violated in 20 structures by 0.78 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 4.6-5.0 6938/3.0=94...(9) HE3 TRP 42 + H ASP 46 OK 69 77 90 100 4.3-7.9 9262/3.0=87, 9263/4.6=68...(8) H PHE 10 - H ILE 67 far 0 100 0 - 8.7-9.7 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...(10) Violated in 7 structures by 0.02 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): 1 out of 5 assignments used, quality = 1.00: HB3 ASN 68 + H ILE 67 OK 100 100 100 100 4.2-4.5 8442=100, 3.8/6893=75...(9) HB2 ASN 68 - H ILE 67 far 0 100 0 - 5.6-5.9 HB3 PHE 41 - H ASP 46 far 0 61 0 - 5.9-8.3 HD2 ARG 44 - H ASP 46 far 0 48 0 - 6.0-10.2 HD3 ARG 44 - H ASP 46 far 0 50 0 - 7.0-10.1 Violated in 0 structures by 0.00 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 3.7-4.3 8426/3.0=79...(23) QD1 LEU 55 + H ILE 67 OK 94 99 100 95 4.3-5.2 9495/3.6=39...(12) 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 4.0-5.0 8399/6881=94...(12) HG3 GLU 63 + H ILE 67 OK 100 100 100 100 4.0-5.0 4.1/10457=67...(11) HB2 ASN 20 - H ASP 46 far 0 48 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 9760 from nnoeabs.peaks (1.39, 7.59, 117.20 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 64 + H ASN 68 OK 98 98 100 100 4.2-4.6 2.1/9696=78...(8) HG LEU 70 - H ASN 68 far 6 59 10 - 4.3-5.9 HB3 LYS 52 - H ASN 68 far 0 100 0 - 8.6-11.9 Violated in 16 structures by 0.06 A. Peak 9770 from nnoeabs.peaks (1.38, 7.05, 114.06 ppm; 4.35 A): 2 out of 5 assignments used, quality = 0.39: HD3 LYS 84 + HE21 GLN 81 OK 24 46 80 64 2.0-5.9 ~9446=45, ~10975=15...(7) HG3 LYS 84 + HE21 GLN 81 OK 20 48 100 42 2.0-5.2 ~10978=17, 3.0/9772=8...(7) QB ALA 64 - HD21 ASN 68 far 0 100 0 - 6.6-7.2 HG LEU 83 - HE21 GLN 81 far 0 31 0 - 7.0-9.2 HB2 LYS 88 - HE21 GLN 81 far 0 46 0 - 9.3-11.6 Violated in 1 structures by 0.00 A. Peak 9771 from nnoeabs.peaks (2.65, 7.05, 114.06 ppm; 4.99 A): 3 out of 5 assignments used, quality = 0.99: HG3 GLN 72 + HD21 ASN 68 OK 94 96 100 97 5.0-5.7 3.5/9784=80, 8445/3.5=68...(6) HB3 PHE 10 + HD21 ASN 68 OK 82 99 100 84 4.3-5.6 8452/8447=67...(3) HB3 GLN 81 + HE21 GLN 81 OK 41 41 100 100 3.5-5.4 4.6=100 HB2 ASP 82 - HE21 GLN 81 far 0 31 0 - 6.7-9.2 HB3 ASP 65 - HD21 ASN 68 far 0 100 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 9772 from nnoeabs.peaks (0.80, 7.05, 114.06 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.92: QG2 VAL 69 + HD21 ASN 68 OK 92 92 100 100 4.1-4.4 9773/1.7=81...(14) HB2 LYS 84 - HE21 GLN 81 poor 16 23 100 72 2.8-3.6 3.8/9770=34, 3.0/9770=33...(7) QD1 ILE 11 - HD21 ASN 68 far 0 71 0 - 6.2-7.8 QD2 LEU 36 - HD21 ASN 68 far 0 99 0 - 6.5-7.9 QG2 VAL 102 - HD21 ASN 68 far 0 57 0 - 7.0-8.6 QG2 ILE 28 - HD21 ASN 68 far 0 95 0 - 7.5-8.6 QD1 ILE 67 - HD21 ASN 68 far 0 100 0 - 7.8-8.7 HB3 LEU 55 - HD21 ASN 68 far 0 77 0 - 8.4-9.9 QD1 LEU 17 - HE21 GLN 81 far 0 24 0 - 9.3-13.6 QG2 VAL 6 - HD21 ASN 68 far 0 59 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 9773 from nnoeabs.peaks (0.80, 7.99, 114.06 ppm; 4.64 A): 1 out of 9 assignments used, quality = 0.87: QG2 VAL 69 + HD22 ASN 68 OK 87 87 100 100 3.4-3.8 2.1/8448=73, 9772/1.7=66...(12) QD1 ILE 67 - HD22 ASN 68 far 0 100 0 - 6.5-7.5 QD2 LEU 36 - HD22 ASN 68 far 0 98 0 - 6.6-7.7 QD1 ILE 11 - HD22 ASN 68 far 0 63 0 - 7.4-8.8 HB3 LEU 55 - HD22 ASN 68 far 0 70 0 - 7.5-8.9 QG2 ILE 28 - HD22 ASN 68 far 0 91 0 - 8.0-9.3 QG2 VAL 102 - HD22 ASN 68 far 0 65 0 - 8.1-9.7 QG2 VAL 6 - HD22 ASN 68 far 0 68 0 - 8.9-12.6 QG1 VAL 6 - HD22 ASN 68 far 0 57 0 - 8.9-15.0 Violated in 0 structures by 0.00 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 - 6.6-8.7 QG2 THR 8 - HD22 ASN 68 far 0 100 0 - 7.7-9.5 HG LEU 51 - HD22 ASN 68 far 0 85 0 - 8.4-9.6 HB2 LEU 51 - HD22 ASN 68 far 0 94 0 - 10.0-11.6 Violated in 20 structures by 2.40 A. Peak 9775 from nnoeabs.peaks (1.39, 7.99, 114.06 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.65: QB ALA 64 + HD22 ASN 68 OK 65 99 85 77 5.4-6.0 9760/6914=62, 4.6/10463=40 HG13 ILE 11 - HD22 ASN 68 far 0 63 0 - 7.6-8.7 Violated in 20 structures by 0.73 A. Peak 9777 from nnoeabs.peaks (3.88, 7.05, 114.06 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.99: HA VAL 69 + HD21 ASN 68 OK 98 98 100 100 3.3-3.5 2189/8447=71...(14) HA GLN 81 + HE21 GLN 81 OK 34 45 100 77 2.0-4.2 5.9=59, 10659/1.7=30...(6) HD3 PRO 43 - HE21 GLN 81 far 4 45 10 - 5.6-8.9 HA ILE 61 - HD21 ASN 68 far 0 87 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9778 from nnoeabs.peaks (7.05, 7.59, 117.20 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: HD21 ASN 68 + H ASN 68 OK 100 100 100 100 4.9-5.0 6908=100, 1.7/6914=94...(11) HE22 GLN 72 - H ASN 68 far 0 98 0 - 6.0-8.8 QD PHE 10 - H ASN 68 far 0 100 0 - 6.5-7.3 HH2 TRP 48 - H ASN 68 far 0 79 0 - 9.2-10.3 Violated in 19 structures by 0.07 A. Peak 9780 from nnoeabs.peaks (7.69, 7.05, 114.06 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: H VAL 69 + HD21 ASN 68 OK 100 100 100 100 2.9-3.2 6927/6911=96...(12) H LYS 84 - HE21 GLN 81 poor 17 33 100 52 3.9-5.7 5.1/9770=25, 6.2/9770=22...(5) QD PHE 79 - HE21 GLN 81 far 0 48 0 - 8.8-10.8 Violated in 0 structures by 0.00 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 71 100 100 2.2-2.3 6926/3.5=60, 4.0/9773=54...(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 3 assignments used, quality = 0.43: HE21 GLN 72 + HD21 ASN 68 OK 43 98 50 87 3.8-6.6 9785/1.7=68...(5) HE22 GLN 19 - HE21 GLN 81 far 0 47 0 - 8.7-15.9 HD2 HIS 7 - HD21 ASN 68 far 0 98 0 - 9.0-16.6 Violated in 20 structures by 0.93 A. Peak 9785 from nnoeabs.peaks (6.94, 7.99, 114.06 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.41: HE21 GLN 72 + HD22 ASN 68 OK 41 98 45 92 4.7-7.8 9784/1.7=82...(4) HD2 HIS 7 - HD22 ASN 68 far 0 98 0 - 8.9-16.1 Violated in 20 structures by 1.77 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 4.1-4.7 8451/2188=98...(10) QD1 LEU 70 + H VAL 69 OK 94 95 100 99 4.9-5.4 6951/6941=83...(7) QD2 LEU 51 + H VAL 69 OK 24 61 95 42 5.0-6.0 11169/2182=40, 1480/1482=3 HB2 LYS 52 - H VAL 69 far 0 70 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 9824 from nnoeabs.peaks (2.98, 8.17, 121.05 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.91: HB3 ASN 68 + H LEU 70 OK 84 84 100 100 5.0-5.3 9786=84, 9804/6945=75...(10) HB2 ASN 71 + H LEU 70 OK 47 73 65 98 4.2-6.2 4.1/6959=70, 1.8/9825=66...(5) HB2 ASN 68 - H LEU 70 far 0 84 0 - 5.6-5.9 HE2 LYS 52 - H LEU 70 far 0 73 0 - 7.0-9.0 Violated in 7 structures by 0.09 A. Peak 9825 from nnoeabs.peaks (3.13, 8.17, 121.05 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASN 71 + H LEU 70 OK 94 95 100 99 4.3-5.9 2264/6959=85...(5) HA LYS 52 - H LEU 70 far 9 87 10 - 5.9-6.9 Violated in 13 structures by 0.38 A. Peak 9830 from nnoeabs.peaks (9.50, 8.17, 121.05 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 48 + H LEU 70 OK 95 100 95 100 4.6-5.5 9309=99, 9341/3.0=80...(15) Violated in 20 structures by 0.48 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 4.2-4.7 9306=95, 9341/3.6=80...(12) Violated in 0 structures by 0.00 A. Peak 9848 from nnoeabs.peaks (4.51, 6.80, 111.21 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.85: HA ASN 68 + HD21 ASN 71 OK 85 100 85 100 2.4-5.4 9849/1.7=78, 2148/3.5=76...(6) HA ASP 65 - HD21 ASN 71 far 0 63 0 - 7.9-10.9 Violated in 9 structures by 0.24 A. Peak 9849 from nnoeabs.peaks (4.51, 7.79, 111.21 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 68 + HD22 ASN 71 OK 100 100 100 100 2.3-5.0 9848/1.7=76, 2148/3.5=75...(6) HA ASP 65 - HD22 ASN 71 far 0 73 0 - 7.7-10.3 Violated in 7 structures by 0.16 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 3.4-4.2 7000/6990=93, 9889=91...(8) HB3 PHE 10 - H ASN 71 far 0 81 0 - 9.1-10.2 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): 1 out of 5 assignments used, quality = 0.97: QG2 ILE 67 + H ASN 71 OK 97 98 100 100 3.4-3.9 9742=76, 2109/6955=49...(9) QG1 VAL 69 - H ASN 71 far 0 100 0 - 5.2-5.5 QD1 LEU 51 - H ASN 71 far 0 77 0 - 6.2-8.5 QG2 ILE 11 - H ASN 71 far 0 65 0 - 8.8-10.2 QG2 VAL 103 - H ASN 71 far 0 99 0 - 9.8-12.4 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 = 1.00: QD1 ILE 67 + H ASN 71 OK 100 100 100 100 5.0-5.6 2135/9742=84...(7) QG2 VAL 69 + H ASN 71 OK 81 81 100 100 4.0-4.2 4.2/6959=74, 8461=66...(15) QD1 LEU 12 + H ASN 71 OK 29 59 75 66 5.3-6.0 8487/6972=33...(7) QG2 VAL 25 - H ASN 71 far 0 57 0 - 5.9-6.5 QG2 VAL 102 - H ASN 71 far 0 73 0 - 6.8-8.2 HG2 LYS 52 - H ASN 71 far 0 97 0 - 7.5-10.6 QG2 ILE 23 - H ASN 71 far 0 100 0 - 8.6-9.3 QD2 LEU 36 - H ASN 71 far 0 95 0 - 9.4-10.3 HB3 LEU 55 - H ASN 71 far 0 61 0 - 9.5-10.5 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 4.0-4.3 2328/7003=73, 9896=61...(16) HG LEU 12 - H GLN 72 far 0 100 0 - 6.9-7.4 HB3 LEU 51 - H GLN 72 far 0 59 0 - 8.2-10.3 Violated in 20 structures by 0.34 A. Peak 9858 from nnoeabs.peaks (0.88, 7.77, 120.55 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.56: QD1 LEU 12 + H GLN 72 OK 56 71 80 98 4.0-5.2 2.1/9877=69, ~9878=37...(12) QG1 VAL 69 - H GLN 72 far 0 98 0 - 5.1-5.6 QG2 VAL 25 - H GLN 72 far 0 73 0 - 5.4-6.6 QG2 ILE 67 - H GLN 72 far 0 91 0 - 5.6-6.0 QD1 LEU 51 - H GLN 72 far 0 90 0 - 6.7-8.5 QG2 ILE 11 - H GLN 72 far 0 81 0 - 7.5-8.9 QG2 VAL 103 - H GLN 72 far 0 96 0 - 8.2-10.4 QG1 VAL 103 - H GLN 72 far 0 99 0 - 8.7-11.4 Violated in 15 structures by 0.46 A. Peak 9859 from nnoeabs.peaks (0.79, 7.77, 120.55 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.74: QG2 VAL 69 + H GLN 72 OK 74 99 75 100 4.7-5.4 2183/6987=77...(7) QD1 ILE 23 - H GLN 72 far 0 71 0 - 6.5-7.7 QD1 ILE 67 - H GLN 72 far 0 97 0 - 7.4-7.7 QG2 ILE 23 - H GLN 72 far 0 96 0 - 7.5-8.0 HG2 LYS 52 - H GLN 72 far 0 100 0 - 9.2-12.6 QD2 LEU 36 - H GLN 72 far 0 100 0 - 9.9-11.0 Violated in 20 structures by 0.68 A. Peak 9869 from nnoeabs.peaks (0.88, 6.96, 110.41 ppm; 4.28 A): 2 out of 10 assignments used, quality = 0.60: QG1 VAL 69 + HE21 GLN 72 OK 47 95 50 100 4.4-6.8 9798=95, 2189/9874=58...(6) QG2 VAL 102 + HE21 GLN 72 OK 25 65 50 76 3.0-5.9 10830=22, 9868/3.5=22...(8) QG2 ILE 11 - HE21 GLN 72 far 9 87 10 - 4.8-7.2 QG2 VAL 103 - HE21 GLN 72 far 0 92 0 - 5.8-9.0 QD1 LEU 12 - HE21 GLN 72 far 0 79 0 - 6.0-7.5 QG2 VAL 25 - HE21 GLN 72 far 0 81 0 - 6.6-8.3 QG2 ILE 67 - HE21 GLN 72 far 0 85 0 - 6.7-9.3 QG1 VAL 103 - HE21 GLN 72 far 0 100 0 - 6.8-10.9 QD1 LEU 51 - HE21 GLN 72 far 0 94 0 - 8.1-11.3 HD2 LYS 98 - HE21 GLN 72 far 0 99 0 - 8.2-13.0 Violated in 12 structures by 0.12 A. Peak 9870 from nnoeabs.peaks (0.88, 7.06, 110.41 ppm; 4.20 A): 0 out of 9 assignments used, quality = 0.00: QG1 VAL 69 - HE22 GLN 72 far 5 98 5 - 3.7-6.9 QD1 LEU 12 - HE22 GLN 72 far 0 71 0 - 5.6-7.1 QG2 VAL 25 - HE22 GLN 72 far 0 73 0 - 6.0-8.1 QG2 ILE 11 - HE22 GLN 72 far 0 81 0 - 6.1-8.0 QG2 ILE 67 - HE22 GLN 72 far 0 91 0 - 6.4-8.7 QG2 VAL 103 - HE22 GLN 72 far 0 96 0 - 6.8-9.2 QG1 VAL 103 - HE22 GLN 72 far 0 99 0 - 7.7-10.8 HD2 LYS 98 - HE22 GLN 72 far 0 98 0 - 7.8-13.7 QD1 LEU 51 - HE22 GLN 72 far 0 90 0 - 8.0-10.9 Violated in 19 structures by 0.54 A. Peak 9874 from nnoeabs.peaks (3.87, 6.96, 110.41 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.85: HA VAL 69 + HE21 GLN 72 OK 85 100 85 100 3.6-6.1 9876/1.7=88...(10) Violated in 9 structures by 0.42 A. Peak 9876 from nnoeabs.peaks (3.87, 7.06, 110.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.55: HA VAL 69 + HE22 GLN 72 OK 55 100 55 99 2.8-5.8 9874/1.7=63, 2174/3.5=57...(11) Violated in 15 structures by 0.60 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 3.9-4.4 2.1/9858=76...(13) Violated in 6 structures by 0.02 A. Peak 9885 from nnoeabs.peaks (0.79, 6.96, 110.41 ppm; 4.81 A): 0 out of 7 assignments used, quality = 0.00: QG2 VAL 69 - HE21 GLN 72 far 0 99 0 - 5.8-8.2 QD1 ILE 11 - HE21 GLN 72 far 0 87 0 - 7.5-9.9 QD1 ILE 67 - HE21 GLN 72 far 0 99 0 - 8.8-11.3 QG2 ILE 28 - HE21 GLN 72 far 0 99 0 - 9.6-12.1 QG2 ILE 23 - HE21 GLN 72 far 0 98 0 - 9.6-10.8 QD1 ILE 23 - HE21 GLN 72 far 0 65 0 - 9.6-10.8 QD2 LEU 36 - HE21 GLN 72 far 0 100 0 - 9.7-12.0 Violated in 20 structures by 1.27 A. Peak 9886 from nnoeabs.peaks (0.81, 7.06, 110.41 ppm; 4.51 A): 1 out of 8 assignments used, quality = 0.59: QG2 VAL 102 + HE22 GLN 72 OK 59 77 95 81 2.8-5.7 9862/7016=24...(10) QG2 VAL 69 - HE22 GLN 72 far 4 77 5 - 5.3-7.8 QD1 LEU 12 - HE22 GLN 72 far 0 63 0 - 5.6-7.1 QG2 VAL 25 - HE22 GLN 72 far 0 61 0 - 6.0-8.1 QD1 ILE 67 - HE22 GLN 72 far 0 99 0 - 8.6-10.7 QG2 ILE 23 - HE22 GLN 72 far 0 100 0 - 8.7-10.3 QD2 LEU 36 - HE22 GLN 72 far 0 93 0 - 9.3-12.1 QG2 ILE 28 - HE22 GLN 72 far 0 82 0 - 10.0-13.1 Violated in 14 structures by 0.19 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 4.3-4.8 8478/2328=83...(11) HD22 ASN 78 - H ALA 73 far 0 59 0 - 8.6-9.4 Violated in 9 structures by 0.08 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 3.9-4.5 9308=95, 9345/2.9=93...(14) Violated in 0 structures by 0.00 A. Peak 9901 from nnoeabs.peaks (0.49, 8.38, 120.97 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 51 + H ALA 73 OK 96 96 100 100 3.9-4.6 8495/2328=86...(10) QG2 VAL 14 - H ALA 73 far 5 99 5 - 5.5-6.2 HG12 ILE 77 - H ALA 73 far 0 99 0 - 7.2-8.1 HB2 LYS 52 - H ALA 73 far 0 93 0 - 8.4-11.1 QG2 VAL 14 - H GLU 110 far 0 65 0 - 10.0-18.9 Violated in 4 structures by 0.01 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 4.9-5.2 8496/2328=88...(11) Violated in 2 structures by 0.00 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 4.5-5.4 8488/7036=94...(7) QD1 ILE 77 + H THR 74 OK 81 81 100 100 3.2-4.7 8497/3.0=77, 9978/3.6=61...(14) Violated in 0 structures by 0.00 A. Peak 9910 from nnoeabs.peaks (2.27, 8.47, 115.55 ppm; 5.18 A): 3 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + H THR 74 OK 100 100 100 100 4.8-5.4 4.0/7049=78...(10) HB3 GLN 72 + H THR 74 OK 65 100 65 100 5.0-6.3 2302/7036=87...(6) HG2 GLN 72 + H THR 74 OK 65 93 70 99 5.6-6.8 2311/7036=78...(6) HB3 GLU 75 - H THR 74 far 10 100 10 - 6.0-6.5 HG3 GLU 101 - H THR 74 far 0 99 0 - 8.6-10.7 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 2 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 - 6.3-7.1 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 4 assignments used, quality = 0.99: HE21 GLN 86 + H LEU 83 OK 91 92 100 99 3.9-5.9 10046/10589=78...(6) HD22 ASN 78 + H GLU 75 OK 90 100 90 100 4.5-6.1 8482/7059=84...(10) HE21 GLN 89 - H LEU 83 far 0 98 0 - 7.2-12.4 HD22 ASN 78 - H LEU 83 far 0 99 0 - 9.0-11.9 Violated in 5 structures by 0.03 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 2.1-3.6 10496/1.7=80...(12) 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 1.9-4.9 10496=100, 9986/1.7=99...(10) 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 3.6-4.1 9176=97, 8258/6707=86...(13) QG2 THR 74 + H ASN 78 OK 89 90 100 100 3.6-4.5 9925/2357=68...(12) QG1 VAL 25 + H LEU 55 OK 88 97 100 90 5.0-5.8 8947/6707=63...(5) QG1 VAL 14 - H ASN 78 far 0 65 0 - 7.1-7.9 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 = 0.90: HZ PHE 99 + H PHE 79 OK 86 97 90 99 3.6-5.9 9992/7146=63...(6) HD22 ASN 108 + H LEU 109 OK 30 64 90 52 2.4-5.9 10741/4.7=37, 3.5/7140=23 HD2 HIS 7 - H VAL 6 far 3 60 5 - 4.6-8.9 QE PHE 41 - H LEU 109 far 0 54 0 - 5.6-28.2 H ILE 61 - H VAL 6 far 0 46 0 - 7.0-14.7 H LEU 17 - H LEU 109 far 0 51 0 - 9.8-26.2 Violated in 1 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 3.7-5.3 3.5/7141=83, 3.5/2484=71...(5) Violated in 14 structures by 0.06 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 97 3.7-4.6 10356/7150=82...(4) Violated in 0 structures by 0.00 A. Peak 10001 from nnoeabs.peaks (0.94, 8.88, 119.68 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 76 + H TRP 80 OK 100 100 100 100 3.4-4.0 3.2/7152=86...(12) QG1 VAL 14 - H TRP 80 far 15 100 15 - 5.4-6.6 QG2 THR 74 - H TRP 80 far 0 94 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 10002 from nnoeabs.peaks (0.61, 8.88, 119.68 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 83 + H TRP 80 OK 98 98 100 100 4.3-5.7 10576/2.9=89...(13) QD1 ILE 77 - H TRP 80 far 0 81 0 - 6.5-7.1 QD2 LEU 12 - H TRP 80 far 0 97 0 - 7.9-8.7 Violated in 3 structures by 0.03 A. Peak 10003 from nnoeabs.peaks (0.31, 8.88, 119.68 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.97: QG1 VAL 21 + H TRP 80 OK 95 100 95 100 4.2-5.5 8511/7153=67...(12) QG2 VAL 76 + H TRP 80 OK 47 95 50 99 5.0-5.6 3.2/7152=76...(8) Violated in 11 structures by 0.06 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 2.6-3.0 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 = 0.76: HG3 GLN 86 + HD21 ASN 85 OK 64 100 70 92 2.2-6.2 10013/1.7=51...(7) HG3 GLN 81 + HD21 ASN 85 OK 32 100 50 65 2.5-8.9 1.8/10650=26...(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 = 0.96: HG3 GLN 86 + HD22 ASN 85 OK 93 100 95 98 2.3-6.3 10644=59, 10012/1.7=58...(8) HG3 GLN 81 + HD22 ASN 85 OK 40 99 55 74 2.0-8.6 10644=30, 10012/1.7=29...(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 1.9-5.0 10386=96, 10389/1.7=90...(8) HA ASN 78 - HD21 ASN 85 far 0 71 0 - 7.2-10.8 Violated in 2 structures by 0.05 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 2.0-4.1 10389=93, 10386/1.7=72...(7) 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 = 0.98: HA LYS 84 + H GLN 86 OK 98 100 100 98 4.1-4.9 10051/7522=77...(5) HA TRP 80 - H GLN 86 far 0 68 0 - 7.8-8.5 HB2 PHE 79 - H GLN 86 far 0 95 0 - 9.9-11.1 Violated in 2 structures by 0.01 A. Peak 10021 from nnoeabs.peaks (3.69, 7.56, 116.39 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.96: HA LEU 83 + H GLN 86 OK 96 100 100 96 2.8-3.8 10025/7499=55...(9) 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 = 0.97: HE2 LYS 88 + HE21 GLN 86 OK 84 96 90 97 2.4-5.8 10083/4.6=58...(11) HE3 LYS 88 + HE21 GLN 86 OK 83 98 90 94 3.5-5.5 10084/10046=49...(9) HB2 ASN 85 - HE21 GLN 86 far 0 100 0 - 6.2-9.0 HE2 LYS 88 - HE21 GLN 89 far 0 49 0 - 6.5-12.0 HE3 LYS 88 - HE21 GLN 89 far 0 51 0 - 7.1-11.3 HB3 ASN 78 - HE21 GLN 86 far 0 100 0 - 8.4-12.0 HB2 ASN 85 - HE21 GLN 89 far 0 54 0 - 9.3-15.9 Violated in 3 structures by 0.04 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 1.9-3.6 10695=81, 10138/1.7=78...(16) HB3 PHE 79 - HE22 GLN 86 far 0 82 0 - 6.6-8.8 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 = 0.97: HB3 ASP 82 + HE22 GLN 86 OK 91 92 100 99 2.1-5.2 1.8/10032=87, ~10033=70...(5) HE3 LYS 88 + HE22 GLN 86 OK 60 65 95 97 3.5-6.0 ~10029=34, 1.8/10678=33...(12) HB2 ASN 85 + HE22 GLN 86 OK 27 92 35 83 4.9-7.8 4.4/7503=51...(5) HB3 ASN 78 - HE22 GLN 86 far 0 95 0 - 8.2-11.9 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 = 0.95: HB2 ASP 82 + HE22 GLN 86 OK 95 96 100 99 1.9-4.6 10033/1.7=85, 10379=67...(5) HE2 LYS 84 - HE22 GLN 86 far 0 100 0 - 6.0-11.7 HB2 ASN 87 - HE22 GLN 86 far 0 100 0 - 7.3-8.1 Violated in 1 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 = 0.91: HB2 ASP 82 + HE21 GLN 86 OK 91 96 100 95 2.3-5.1 10032/1.7=72...(6) HE2 LYS 84 - HE21 GLN 89 far 8 55 15 - 4.5-16.2 HB2 ASN 87 - HE21 GLN 89 far 0 55 0 - 6.2-10.5 HE2 LYS 84 - HE21 GLN 86 far 0 100 0 - 7.3-13.4 HB2 ASN 87 - HE21 GLN 86 far 0 100 0 - 8.6-9.0 HB2 ASP 82 - HE21 GLN 89 far 0 49 0 - 9.6-15.5 Violated in 2 structures by 0.05 A. Peak 10044 from nnoeabs.peaks (1.52, 6.76, 112.58 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.99: HD3 LYS 88 + HE21 GLN 86 OK 93 100 95 98 2.6-5.9 10085/10046=40...(13) HD2 LYS 88 + HE21 GLN 86 OK 93 100 95 97 2.7-5.4 10085/10046=33...(13) HB3 LEU 83 - HE21 GLN 86 far 4 71 5 - 5.2-7.7 HB3 LYS 84 - HE21 GLN 89 far 3 54 5 - 5.0-14.3 HB3 LEU 83 - HE21 GLN 89 far 2 32 5 - 5.2-10.1 HD3 LYS 88 - HE21 GLN 89 far 0 55 0 - 6.3-10.6 HD2 LYS 88 - HE21 GLN 89 far 0 55 0 - 7.4-11.3 HB3 LYS 84 - HE21 GLN 86 far 0 100 0 - 7.9-9.9 Violated in 1 structures by 0.01 A. Peak 10046 from nnoeabs.peaks (0.57, 6.76, 112.58 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 83 + HE21 GLN 86 OK 99 100 100 99 2.1-4.1 10583=74, 10049/1.7=51...(13) QD1 LEU 83 - HE21 GLN 86 far 0 70 0 - 4.8-6.7 QD1 LEU 83 - HE21 GLN 89 far 0 31 0 - 4.9-7.7 QD2 LEU 83 - HE21 GLN 89 far 0 54 0 - 6.4-8.5 Violated in 5 structures by 0.04 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 2.3-5.9 10044/1.7=47, ~10044=40...(11) HD3 LYS 88 + HE22 GLN 86 OK 98 99 100 99 2.3-6.0 10044/1.7=47, ~10044=40...(11) HB3 LYS 84 - HE22 GLN 86 far 10 100 10 - 6.3-8.1 Violated in 0 structures by 0.00 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 1.9-3.3 10046/1.7=85...(12) QD1 LEU 83 + HE22 GLN 86 OK 26 70 40 94 4.5-5.9 ~10046=55, ~10583=50...(7) Violated in 0 structures by 0.00 A. Peak 10050 from nnoeabs.peaks (1.35, 8.09, 117.37 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.81: HG3 LYS 88 + H ASN 87 OK 74 79 95 99 4.2-6.2 4.9/7549=78...(7) HG3 LYS 84 + H ASN 87 OK 24 85 35 82 5.3-7.3 4.0/10051=75, 5.1/6678=25 HD3 LYS 84 - H ASN 87 poor 18 91 30 66 4.9-8.3 5.4/10051=56, 6.2/6678=20 HG LEU 83 - H ASN 87 far 0 100 0 - 6.8-7.4 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 3.6-4.1 10663=95, 10052/3370=61...(8) HA TRP 80 - H ASN 87 far 0 68 0 - 8.6-9.8 Violated in 3 structures by 0.01 A. Peak 10053 from nnoeabs.peaks (3.82, 8.04, 118.59 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.89: HA LYS 84 + H LYS 88 OK 89 99 95 95 4.6-5.6 10051/7549=80...(3) Violated in 19 structures by 0.40 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 2.5-3.2 11197=93, 10579/10594=74...(15) 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 98 3.4-3.9 3.6/10051=78...(4) H ILE 90 - H ASN 87 far 0 100 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 10068 from nnoeabs.peaks (1.84, 8.04, 118.59 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLN 86 + H LYS 88 OK 100 100 100 100 2.4-2.9 7525/7549=74...(14) HB2 GLN 89 - H LYS 88 far 0 90 0 - 6.0-7.4 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 3 assignments used, quality = 1.00: HB2 GLN 86 + H LYS 88 OK 97 98 100 100 2.7-3.9 1.8/10068=77...(12) HG2 GLN 86 + H LYS 88 OK 96 100 100 96 5.2-5.4 3360/7549=69...(9) HG2 GLN 89 + H LYS 88 OK 31 73 60 70 4.2-6.1 4.9/7566=42...(8) 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 3.4-4.2 10594=99, 10565/3413=80...(16) QD1 LEU 83 + H LYS 88 OK 72 77 95 99 4.5-5.6 2.1/10594=85...(8) 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 poor 17 87 20 - 4.2-11.2 Violated in 19 structures by 2.55 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 4.6-5.9 9474/2.9=78, 3.9/7177=71...(8) HG2 GLU 94 + H ALA 93 OK 100 100 100 100 4.2-5.1 10113/2.9=82...(6) HG12 ILE 90 - H ALA 93 poor 19 97 20 - 4.6-9.9 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 2 assignments used, quality = 0.89: QD1 ILE 90 + H GLU 94 OK 89 99 90 100 2.5-6.5 10115/2609=76...(8) QG2 VAL 21 - H GLU 94 far 0 81 0 - 9.7-12.7 Violated in 4 structures by 0.18 A. Peak 10109 from nnoeabs.peaks (-0.01, 7.65, 119.59 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 95 + H GLU 94 OK 96 98 100 99 4.1-4.5 2.9/7185=90, 3.7/7186=58...(4) 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 = 0.95: QD1 ILE 90 + H ALA 95 OK 95 95 100 100 1.9-5.9 11184=95, 10124/2.9=87...(11) QG2 VAL 21 - H ALA 95 far 0 93 0 - 7.8-10.3 Violated in 2 structures by 0.05 A. Peak 10135 from nnoeabs.peaks (1.31, 7.97, 115.44 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 93 + H GLN 96 OK 100 100 100 100 4.3-4.8 2.1/7200=87, 10099=81...(8) HB3 LYS 98 + H GLN 96 OK 61 100 80 77 4.6-6.0 10154/3.6=68, 10139/7213=26 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 = 0.97: HA LEU 83 + HE21 GLN 86 OK 97 98 100 100 3.4-5.1 10030/1.7=79...(13) HB3 PHE 79 - HE21 GLN 86 far 0 71 0 - 6.5-9.2 HA LEU 83 - HE21 GLN 89 far 0 51 0 - 6.5-10.7 Violated in 11 structures by 0.15 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 4.1-5.9 10095/10140=73...(6) HB3 LYS 98 + H GLY 97 OK 97 100 100 97 4.1-5.4 7248/7243=90...(3) 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 2 assignments used, quality = 0.97: HA GLU 94 + H GLY 97 OK 97 100 100 97 3.3-4.2 8520=96, 10095/10139=18 HB2 SER 107 - H GLY 97 far 0 90 0 - 9.2-19.7 Violated in 2 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 = 0.86: H PHE 99 + H GLY 97 OK 86 100 95 90 4.2-5.7 10142/7243=80...(4) HZ PHE 79 - H GLY 97 far 0 99 0 - 7.5-10.2 Violated in 13 structures by 0.27 A. Peak 10142 from nnoeabs.peaks (7.26, 7.11, 120.34 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.93: * H PHE 99 + H LYS 98 OK 93 100 100 93 2.1-2.8 7881=62, 4.2/7248=39...(9) HZ PHE 79 - H LYS 98 far 0 99 0 - 6.5-9.0 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 = 0.97: HA ALA 95 + H LYS 98 OK 97 99 100 98 3.0-4.5 10132=81, 10154/7248=63 Violated in 1 structures by 0.01 A. Peak 10182 from nnoeabs.peaks (7.28, 8.85, 115.51 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.83: QD PHE 99 + H GLU 101 OK 83 84 100 99 4.4-4.8 3.0/10188=71...(12) H PHE 99 - H GLU 101 far 14 94 15 - 5.1-5.4 QE PHE 104 - H GLU 101 far 0 65 0 - 5.3-6.9 QE PHE 79 - H GLU 101 far 0 75 0 - 10.0-11.6 Violated in 20 structures by 0.24 A. Peak 10188 from nnoeabs.peaks (5.10, 8.85, 115.51 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 99 + H GLU 101 OK 98 100 100 98 3.3-3.5 2778/7262=61...(8) Violated in 0 structures by 0.00 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 4.0-5.1 2.7/10214=59...(9) QE PHE 104 + H VAL 102 OK 75 100 95 79 3.6-5.4 11123/10214=30...(6) QE PHE 79 - H VAL 102 far 0 100 0 - 9.6-10.9 Violated in 1 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 2.9-3.3 3.0/10188=76...(8) HB3 ASN 71 - H GLU 101 far 0 100 0 - 8.2-11.0 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 5.5-5.6 2.1/8525=99, 4.0/7268=89...(7) HG2 LYS 98 - H GLU 101 far 0 88 0 - 8.4-9.7 Violated in 20 structures by 0.35 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 3.1-3.4 10712/2889=71...(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 2.2-3.7 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 2.4-3.8 4.5=100 HD1 TRP 16 - H PHE 104 far 0 91 0 - 6.4-13.7 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 3 assignments used, quality = 1.00: QG2 VAL 103 + H PHE 104 OK 99 99 100 100 3.4-4.2 4.3=100 QG1 VAL 103 + H PHE 104 OK 68 68 100 100 1.9-4.1 4.3=100 QG1 VAL 76 - H PHE 104 far 0 68 0 - 7.2-8.8 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 = 0.89: H VAL 14 + H SER 105 OK 89 99 95 95 3.8-9.0 10803/3.6=76, 6128=46...(6) Violated in 4 structures by 0.22 A. Peak 10249 from nnoeabs.peaks (4.98, 8.86, 116.56 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.86: HA LEU 15 + H SER 105 OK 86 91 95 99 2.9-10.4 3.6/10733=75...(9) Violated in 2 structures by 0.25 A. Peak 10254 from nnoeabs.peaks (0.87, 8.86, 116.56 ppm; 4.84 A): 2 out of 10 assignments used, quality = 0.92: QG1 VAL 103 + H SER 105 OK 84 100 85 99 3.7-7.2 10233/3.6=72...(12) HG LEU 15 + H SER 105 OK 46 79 60 98 3.5-12.7 2.1/10255=69...(10) QG2 VAL 103 - H SER 105 far 4 85 5 - 4.5-7.1 QD1 LEU 109 - H SER 105 far 0 79 0 - 5.8-13.2 QD2 LEU 17 - H SER 105 far 0 82 0 - 7.3-14.8 QG2 ILE 11 - H SER 105 far 0 93 0 - 7.6-10.5 QD1 LEU 17 - H SER 105 far 0 70 0 - 7.8-14.6 QG2 VAL 102 - H SER 105 far 0 75 0 - 8.4-8.9 QD1 LEU 12 - H SER 105 far 0 87 0 - 8.5-11.9 QG2 VAL 25 - H SER 105 far 0 88 0 - 9.8-13.7 Violated in 3 structures by 0.18 A. Peak 10255 from nnoeabs.peaks (0.46, 8.86, 116.56 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.49: QD2 LEU 15 + H SER 105 OK 49 90 60 92 4.6-12.1 4.0/10249=47...(7) QG2 VAL 14 - H SER 105 poor 12 59 20 - 5.6-8.9 Violated in 16 structures by 1.25 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 4 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 - 8.4-16.8 HZ2 TRP 16 - HE1 TRP 42 far 0 61 0 - 9.2-18.3 H GLU 75 - HE1 TRP 42 far 0 85 0 - 9.7-14.3 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 2 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 30 93 50 64 2.0-9.1 4.3/10777=42...(3) 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 4.0-4.3 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 80 100 80 100 2.9-9.6 8861=100, 8114/2.8=99...(6) HH2 TRP 16 + HE1 TRP 80 OK 25 61 65 62 5.4-8.5 10008/6.4=40...(3) HE22 GLN 81 - HE1 TRP 80 far 14 96 15 - 4.9-11.5 HZ3 TRP 42 - HE1 TRP 80 far 9 94 10 - 5.4-14.3 QE PHE 79 - HE1 TRP 80 far 0 98 0 - 7.5-11.2 QE PHE 104 - HE1 TRP 80 far 0 100 0 - 8.1-11.7 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): 1 out of 3 assignments used, quality = 0.55: HZ3 TRP 16 + H TRP 80 OK 55 70 80 99 3.6-6.2 2.4/11037=75...(11) HZ2 TRP 16 - H TRP 80 poor 20 100 20 - 4.5-8.2 HZ2 TRP 42 - H TRP 80 far 3 70 5 - 5.4-13.2 Violated in 11 structures by 0.37 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 97 100 100 97 2.8-4.9 10305/1.7=53...(9) HB2 ASP 18 + HE22 GLN 19 OK 73 100 95 77 4.0-6.4 ~10305=40, 10305/1.7=35...(6) Violated in 1 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 = 0.98: HB3 ASP 18 + HE21 GLN 19 OK 94 100 100 94 1.9-4.6 8850/4.5=44, 8847/4.5=41...(10) HB2 ASP 18 + HE21 GLN 19 OK 62 100 90 69 2.9-6.1 10304/1.7=29, ~10304=29...(7) HB3 ASP 18 - HD21 ASN 20 far 10 99 10 - 4.8-8.8 HB2 ASP 18 - HD21 ASN 20 far 0 99 0 - 5.6-9.8 HG2 GLN 81 - HD21 ASN 20 far 0 68 0 - 8.3-13.8 Violated in 2 structures by 0.01 A. Peak 10317 from nnoeabs.peaks (5.37, 8.92, 123.89 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.93: HA VAL 14 + H ALA 24 OK 93 99 100 94 3.3-4.0 10770/6294=66...(9) HG1 THR 37 - H ALA 24 far 0 98 0 - 5.5-6.4 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 2 assignments used, quality = 0.98: HA LEU 12 + H ASP 26 OK 98 100 100 98 2.9-3.3 10292/6312=72...(8) HA LEU 36 - H ASP 26 far 0 87 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 10322 from nnoeabs.peaks (0.78, 9.00, 126.86 ppm; 4.09 A): 2 out of 8 assignments used, quality = 0.98: QD1 ILE 11 + H ASP 26 OK 95 98 100 98 3.8-4.5 187/8984=55, 185=30...(16) QD2 LEU 36 + H ASP 26 OK 47 99 50 96 4.4-5.5 8247/6315=41, 9145=28...(15) QG2 VAL 69 - H ASP 26 far 0 100 0 - 5.7-6.5 QG2 ILE 28 - H ASP 26 far 0 100 0 - 7.9-8.4 QD1 ILE 23 - H ASP 26 far 0 85 0 - 8.1-8.6 QG2 ILE 23 - H ASP 26 far 0 87 0 - 8.5-8.8 QD2 LEU 109 - H ASP 26 far 0 85 0 - 9.0-22.7 HB3 LEU 55 - H ASP 26 far 0 99 0 - 9.2-10.3 Violated in 8 structures by 0.04 A. Peak 10325 from nnoeabs.peaks (1.10, 6.69, 109.31 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.91: QG2 THR 8 + HE22 GLN 27 OK 91 91 100 100 1.9-4.5 8168/1.7=79, 8026=66...(12) Violated in 3 structures by 0.04 A. Peak 10326 from nnoeabs.peaks (0.73, 6.69, 109.31 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 29 + HE22 GLN 27 OK 100 100 100 100 2.6-3.6 9074=71, 9075/1.7=69...(13) QG1 VAL 29 - HE22 GLN 27 poor 18 90 20 - 4.3-5.3 QD1 ILE 11 - HE22 GLN 27 far 0 65 0 - 7.8-9.5 QD2 LEU 109 - HE22 GLN 27 far 0 87 0 - 9.2-30.5 HB3 LEU 55 - HE22 GLN 27 far 0 59 0 - 9.4-13.2 Violated in 0 structures by 0.00 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 = 0.80: HG2 GLN 27 + H SER 34 OK 80 90 90 100 3.5-5.4 1.8/9119=69, 3.0/9120=65...(9) HG2 PRO 35 - H SER 34 far 0 98 0 - 6.7-6.9 Violated in 6 structures by 0.16 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 2.6-3.0 4.6=72, 4.6/7165=47...(7) 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 = 0.97: * H GLN 81 + H ASP 82 OK 97 100 100 98 2.5-2.8 4.6=77, 4.0/10393=50...(10) 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 92 100 100 92 4.4-5.3 2497/10634=52...(6) H LYS 84 + H ASP 82 OK 67 85 100 79 3.8-4.1 4.5/10361=62...(4) HE3 TRP 16 - H ASP 82 far 0 100 0 - 8.8-10.3 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 92 100 100 92 4.4-5.3 2497/10634=52...(6) H LYS 84 + H ASP 82 OK 67 85 100 79 3.8-4.1 4.5/10361=62...(4) HE3 TRP 16 - H ASP 82 far 0 100 0 - 8.8-10.3 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 2.5-2.9 10374/10375=63...(7) H GLN 86 - H ASP 82 far 0 63 0 - 6.0-6.7 HZ2 TRP 42 - H ASP 82 far 0 97 0 - 6.1-14.7 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 far 0 65 0 - 4.4-5.3 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 2.1-3.2 10375=99, 1.8/10378=76...(8) HE2 LYS 84 - H ASP 82 far 0 95 0 - 5.2-8.9 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 - 5.4-7.0 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 89 99 100 89 5.1-5.8 3.0/10634=56...(5) HA TRP 80 + H ASP 82 OK 79 82 100 96 3.9-4.2 3.6/10358=70...(6) HA LYS 84 - H ASP 82 far 0 100 0 - 6.6-6.9 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 = 0.94: * HB2 GLN 81 + H ASP 82 OK 94 100 100 94 2.8-4.2 4.6=76, 4.0/10358=49...(7) 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: QE PHE 40 + H LEU 51 OK 83 85 100 97 3.3-4.3 8157/1482=44...(16) HZ PHE 40 + H LEU 51 OK 76 100 80 95 4.4-5.6 8325/2.9=37...(15) QD PHE 40 + H LEU 51 OK 67 68 100 100 3.7-4.5 8904/8907=38...(21) HH2 TRP 48 - H LEU 51 far 0 97 0 - 8.7-9.5 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 3.0-4.4 6804/6790=85, 11092=70...(10) QD1 ILE 61 - H ASP 65 far 0 74 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 10479 from nnoeabs.peaks (8.39, 8.17, 121.05 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.93: H ALA 73 + H LEU 70 OK 93 99 95 100 4.6-5.2 7023/3.0=70, 7022/3.6=60...(10) H ASP 53 - H LEU 70 far 0 100 0 - 9.2-10.3 Violated in 20 structures by 0.64 A. Peak 10492 from nnoeabs.peaks (0.79, 8.38, 120.97 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.36: QD2 LEU 109 + H GLU 110 OK 36 44 95 86 3.1-5.3 3028/3.6=47, 3029/4.2=39...(6) QD1 ILE 23 - H ALA 73 far 8 75 10 - 4.6-5.8 QG2 VAL 69 - H ALA 73 far 0 100 0 - 4.7-5.6 QG2 ILE 23 - H ALA 73 far 0 94 0 - 5.5-6.1 QD2 LEU 36 - H GLU 110 far 0 67 0 - 7.8-24.5 QD1 ILE 67 - H ALA 73 far 0 96 0 - 8.0-8.6 HG2 LYS 52 - H ALA 73 far 0 99 0 - 8.5-11.3 QD1 ILE 11 - H GLU 110 far 0 58 0 - 9.1-22.3 QD2 LEU 36 - H ALA 73 far 0 100 0 - 9.7-10.8 Violated in 3 structures by 0.11 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 0 99 35 0 3.7-11.4 Violated in 20 structures by 2.43 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 2.8-5.0 8879=67, 3.0/10792=65...(4) QB ALA 95 - HE1 TRP 80 far 0 96 0 - 6.9-10.9 Violated in 2 structures by 0.02 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 3.8-5.1 2.1/10519=86, 8882=79...(11) QD1 ILE 90 - HE1 TRP 80 far 3 68 5 - 5.9-13.7 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): 2 out of 4 assignments used, quality = 1.00: * H ASP 82 + H LEU 83 OK 98 100 100 98 2.5-2.9 10361=81, 10375/10374=55...(7) H THR 74 + H GLU 75 OK 96 96 100 100 2.4-2.9 7049=95, 7047/2344=52...(12) H ASN 78 - H GLU 75 poor 19 96 20 - 4.5-4.8 H ASN 78 - H LEU 83 far 0 98 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 10523 from nnoeabs.peaks (2.94, 7.52, 118.83 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASP 82 + H LEU 83 OK 100 100 100 100 2.7-3.7 4.3=100 HB3 ASN 78 + H GLU 75 OK 44 60 75 98 4.6-6.4 ~2358=54, 2359/3.0=50...(11) HB2 ASN 71 - H GLU 75 far 0 98 0 - 5.6-7.1 HB3 ASN 78 - H LEU 83 far 0 63 0 - 7.8-9.7 HB3 ASP 82 - H GLU 75 far 0 98 0 - 9.8-12.7 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 2.3-3.5 4.3=100 HE2 LYS 84 - H LEU 83 far 4 90 5 - 3.7-8.4 HB2 ASN 87 - H LEU 83 far 0 94 0 - 8.8-9.2 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 0 88 0 - 6.1-6.8 HB3 PHE 79 - H GLU 75 far 0 84 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 10537 from nnoeabs.peaks (1.55, 7.52, 118.83 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 83 + H LEU 83 OK 99 99 100 100 2.6-3.6 4.0=95, 3.1/10589=67...(10) QB ALA 73 + H GLU 75 OK 81 84 100 97 4.3-4.6 3.6/7049=55, 8498/3.6=47...(9) HD3 LYS 88 - H LEU 83 poor 16 82 20 - 4.6-8.0 HB3 LYS 84 - H LEU 83 poor 15 77 30 65 4.6-5.4 4.0/10560=46...(6) HD2 LYS 88 - H LEU 83 far 0 82 0 - 5.1-7.9 HG13 ILE 77 - H GLU 75 far 0 81 0 - 5.2-6.1 HG LEU 12 - H GLU 75 far 0 88 0 - 7.7-9.0 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 = 0.99: HG LEU 83 + H LEU 83 OK 99 100 100 99 1.9-2.3 2.1/10589=78, 5.1=41...(11) HG3 LYS 84 - H LEU 83 poor 14 84 35 47 3.9-7.3 5.1/10560=31...(5) HG3 LYS 88 - H LEU 83 far 8 81 10 - 4.3-7.4 HD3 LYS 84 - H LEU 83 far 4 90 5 - 3.6-8.5 HB3 LYS 98 - H GLU 75 far 0 56 0 - 9.5-12.0 HB3 LYS 98 - H LEU 83 far 0 59 0 - 9.8-11.7 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 2.6-3.6 4.0=100 HG2 LYS 84 - H LEU 83 poor 14 69 20 - 4.3-7.3 HD2 LYS 84 - H LEU 83 poor 12 59 20 - 5.1-8.5 HG13 ILE 23 - H GLU 75 far 0 96 0 - 9.0-10.2 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 3 assignments used, quality = 0.99: QD1 LEU 83 + H LEU 83 OK 94 94 100 100 3.5-3.9 2.1/10589=81...(10) QD2 LEU 83 + H LEU 83 OK 91 91 100 100 2.3-2.9 10589=91, 10579/3.0=72...(13) QD1 ILE 77 - H GLU 75 far 15 98 15 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 10560 from nnoeabs.peaks (7.66, 7.52, 118.83 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.98: * H LYS 84 + H LEU 83 OK 98 100 100 98 2.7-2.7 4.5=65, 10558/4.0=44...(14) QD PHE 79 - H LEU 83 poor 16 81 20 - 3.7-5.4 QD PHE 79 - H GLU 75 far 0 76 0 - 7.4-8.4 HE3 TRP 16 - H LEU 83 far 0 90 0 - 7.6-9.5 H VAL 69 - H GLU 75 far 0 81 0 - 9.6-10.1 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 = 0.99: H TRP 80 + H ASP 82 OK 99 100 100 99 3.8-4.3 10356/10358=77...(7) 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 96 99 100 98 4.8-5.4 2.9/9985=85...(5) H ALA 22 - H GLN 81 far 0 100 0 - 9.0-10.5 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 4.2-4.7 10980/3.6=91...(4) HZ2 TRP 42 - H GLN 81 lone 9 94 90 11 4.1-12.3 5601/11291=9 HD21 ASN 78 - H GLN 81 far 0 63 0 - 7.2-8.1 H GLN 86 - H GLN 81 far 0 71 0 - 8.1-8.8 H GLU 75 - H GLN 81 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10619 from nnoeabs.peaks (7.31, 9.45, 118.83 ppm; 5.22 A): 2 out of 8 assignments used, quality = 0.98: HE3 TRP 80 + H GLN 81 OK 97 98 100 99 2.3-5.1 11291=61, 10659/3.0=55...(10) HE22 GLN 81 + H GLN 81 OK 26 92 40 70 4.9-6.7 6.5=51, 10659/3.0=27, ~9777=14 HH2 TRP 42 - H GLN 81 far 6 63 10 - 5.8-10.7 QE PHE 79 - H GLN 81 far 0 100 0 - 6.6-7.8 HZ3 TRP 42 - H GLN 81 far 0 88 0 - 7.9-11.0 QE PHE 104 - H GLN 81 far 0 100 0 - 8.6-11.0 QD PHE 99 - H GLN 81 far 0 98 0 - 8.9-10.4 H ASN 20 - H GLN 81 far 0 100 0 - 9.1-11.8 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 3.5-3.9 9985=99, 9989/4.0=87...(7) HA ASP 82 + H GLN 81 OK 80 80 100 99 5.1-5.3 3.0/10358=95...(6) HA ASN 85 - H GLN 81 far 0 77 0 - 9.0-10.5 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 2.8-2.9 3.0=100 HD3 PRO 43 - H GLN 81 far 5 100 5 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 10624 from nnoeabs.peaks (3.80, 9.45, 118.83 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 79 + H GLN 81 OK 98 99 100 98 4.6-6.4 2509/10356=79...(5) HA TRP 80 + H GLN 81 OK 84 84 100 100 3.5-3.6 3.6=100 HA LYS 84 - H GLN 81 far 0 99 0 - 7.5-8.0 HA ALA 73 - H GLN 81 far 0 97 0 - 9.4-10.8 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 2 assignments used, quality = 1.00: HB3 TRP 80 + H GLN 81 OK 100 100 100 100 2.3-4.2 4.6=100 HA PRO 43 - H GLN 81 far 0 63 0 - 9.2-10.9 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 2.4-3.2 4.0=100 HB2 ASP 82 + H GLN 81 OK 54 61 100 88 4.4-5.7 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 2 assignments used, quality = 1.00: * HB2 GLN 81 + H GLN 81 OK 100 100 100 100 2.1-2.7 4.0=100 HB3 LEU 17 - H GLN 81 far 0 100 0 - 9.7-11.3 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 = 0.98: HG3 GLN 81 + H ASP 82 OK 96 100 100 96 3.9-5.5 3.0/10393=83...(6) HG3 GLN 86 + H ASP 82 OK 50 99 95 53 5.5-6.1 10384/3.0=43, 3361/4.6=16 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 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 10632 from nnoeabs.peaks (4.38, 8.46, 121.26 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.75: HA ASP 82 + H ASP 82 OK 75 75 100 100 2.8-2.9 3.0=100 HA ASN 78 - H ASP 82 poor 13 100 25 52 4.4-5.3 9989/4.6=31...(3) HA ASN 85 - H ASP 82 far 0 82 0 - 7.5-8.5 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 3.3-3.7 10370/10378=93...(5) 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 4.5-4.7 4.8=100 HA2 GLY 97 + H PHE 99 OK 90 93 100 97 3.7-5.0 3.6/10142=87, 3.0/10141=76 HB3 PHE 79 - H PHE 99 far 0 92 0 - 7.2-8.9 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 4.1-4.5 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 = 0.83: H TRP 16 + H SER 105 OK 83 99 85 99 3.1-10.2 3.6/10249=55...(12) H LEU 12 - H SER 105 far 0 88 0 - 8.7-11.6 Violated in 6 structures by 0.49 A. Peak 10761 from nnoeabs.peaks (0.03, 7.01, 118.78 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.90: HG12 ILE 61 + H LYS 58 OK 76 99 80 96 3.4-6.4 ~9546=37, 10762/6751=31...(17) HG13 ILE 61 + H LYS 58 OK 57 100 60 95 3.4-6.6 ~9546=37, ~9632=25...(17) Violated in 4 structures by 0.26 A. Peak 10769 from nnoeabs.peaks (3.42, 8.80, 113.81 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.84: HB3 PHE 40 + H ILE 23 OK 84 84 100 100 3.0-5.1 4.1/8562=92, 8914/627=78...(7) HA ILE 77 - H ILE 23 far 0 85 0 - 7.4-8.3 HB3 TRP 48 - H ILE 23 far 0 79 0 - 7.9-8.7 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 3.0-4.4 8134/602=91...(6) Violated in 0 structures by 0.00 A. Peak 10776 from nnoeabs.peaks (7.28, 11.12, 131.18 ppm; 5.36 A): 2 out of 5 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 77 92 85 99 2.4-13.5 2.5/10777=72...(10) H ASN 20 - HE1 TRP 42 far 0 77 0 - 7.3-13.3 HE3 TRP 48 - HE1 TRP 42 far 0 99 0 - 8.6-12.6 QE PHE 104 - HE1 TRP 42 far 0 77 0 - 9.6-16.6 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 = 0.84: HZ3 TRP 80 + HE1 TRP 42 OK 84 100 85 99 2.5-13.0 10723=75, 10712/2.6=74...(9) HD21 ASN 85 - HE1 TRP 42 far 0 99 0 - 9.2-18.3 Violated in 5 structures by 0.66 A. Peak 10792 from nnoeabs.peaks (4.45, 9.20, 127.20 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.69: HA VAL 21 + HE1 TRP 80 OK 69 100 75 92 4.3-7.0 3.0/10519=64...(4) HA ASP 82 - HE1 TRP 80 far 0 70 0 - 8.7-10.3 Violated in 10 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 2.2-3.5 1.8/10214=96...(8) HB3 ASN 71 - H VAL 102 far 0 97 0 - 8.4-11.3 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 2.5-3.0 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 = 0.92: HA PHE 104 + H VAL 14 OK 92 98 95 99 2.2-6.7 10242=85, 10233/10234=52...(6) Violated in 1 structures by 0.13 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 3.4-4.2 10770/3.6=74...(9) QD1 ILE 23 - H LEU 15 far 0 59 0 - 6.2-7.0 QD2 LEU 109 - H LEU 15 far 0 59 0 - 7.6-18.4 QG2 ILE 90 - H LEU 15 far 0 98 0 - 8.2-13.8 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 4 assignments used, quality = 1.00: HB3 LEU 17 + H LEU 17 OK 100 100 100 100 2.2-2.5 4.0=100 HG3 GLN 19 - H LEU 17 far 0 68 0 - 8.0-10.2 HB2 PHE 41 - H LEU 17 far 0 85 0 - 9.0-11.4 HB2 GLN 81 - H LEU 17 far 0 100 0 - 9.8-12.0 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 - 7.4-8.2 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 1.9-4.3 4.4=100 HA ASN 20 - HE21 GLN 19 far 10 99 10 - 5.3-7.9 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 2 assignments used, quality = 1.00: HB VAL 21 + H VAL 21 OK 100 100 100 100 2.7-3.4 4.0=100 QB ALA 95 - H VAL 21 far 0 100 0 - 9.3-11.4 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 4 assignments used, quality = 1.00: QB ALA 73 + H ALA 24 OK 100 100 100 100 4.6-5.1 8931/6294=95...(9) HG LEU 12 + H ALA 24 OK 99 99 100 100 3.3-3.8 2.1/10845=99...(12) HB3 LEU 51 - H ALA 24 poor 18 68 35 77 5.1-7.8 9399/650=46...(7) HB3 LEU 109 - H ALA 24 far 0 65 0 - 9.8-24.1 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 = 0.62: HH2 TRP 60 + HE21 GLN 27 OK 44 79 75 74 3.0-5.7 10812/1.7=38...(10) HZ3 TRP 60 + HE21 GLN 27 OK 32 99 45 73 3.5-6.4 10812/1.7=32, ~10812=17...(9) QE PHE 10 - HE21 GLN 27 far 0 91 0 - 5.1-7.3 HD1 TRP 60 - HE21 GLN 27 far 0 70 0 - 6.4-10.4 Violated in 17 structures by 0.57 A. Peak 10812 from nnoeabs.peaks (7.24, 6.69, 109.31 ppm; 2.99 A): 2 out of 3 assignments used, quality = 0.73: HH2 TRP 60 + HE22 GLN 27 OK 52 88 75 79 3.2-5.2 10811/1.7=38...(12) HZ3 TRP 60 + HE22 GLN 27 OK 43 96 65 69 3.3-6.3 10811/1.7=28, ~10811=17...(9) QE PHE 10 - HE22 GLN 27 far 0 96 0 - 4.9-7.5 Violated in 20 structures by 0.48 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 2.7-3.8 9079=52, 6375/9084=37...(10) H PHE 10 - H GLY 32 far 0 92 0 - 9.0-11.0 Violated in 19 structures by 0.23 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 4.5-4.6 4.6=100 H LEU 51 - H SER 38 far 0 97 0 - 7.6-8.7 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 2.7-3.0 4.6=100 HE22 GLN 49 - H TRP 48 far 0 100 0 - 6.9-7.8 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 3 assignments used, quality = 0.95: HB3 TRP 48 + H GLN 49 OK 95 100 100 95 3.6-3.9 4.6=81, 4.2/9352=50, 4.0/9353=50 HB3 PHE 40 - H GLN 49 far 0 100 0 - 6.1-7.0 HA ILE 77 - H GLN 49 far 0 100 0 - 9.9-10.8 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 = 0.97: QG2 VAL 6 + H THR 8 OK 88 88 100 100 1.8-3.2 8673/6056=87...(8) QG1 VAL 6 + H THR 8 OK 72 94 100 76 2.8-4.8 3.2/6055=35...(4) QG1 VAL 69 - H THR 8 far 0 75 0 - 9.2-10.9 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 3.0-5.2 5.6=100 HZ3 TRP 80 - H ASN 85 far 0 100 0 - 7.0-9.3 HZ3 TRP 80 - H ALA 45 far 0 35 0 - 8.6-15.5 HZ PHE 79 - H ASN 85 far 0 79 0 - 9.3-10.8 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 = 0.64: HB2 LYS 88 + H ILE 90 OK 64 88 100 73 2.7-5.6 3403/3.6=29, 9473/4.7=29...(4) HG3 LYS 84 - H ILE 90 far 0 59 0 - 7.2-13.2 HG LEU 17 - H ILE 90 far 0 75 0 - 9.7-14.4 Violated in 5 structures by 0.05 A. Peak 10901 from nnoeabs.peaks (3.03, 7.59, 125.96 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.78: HB3 PHE 41 + H ARG 44 OK 78 100 80 97 4.0-7.5 10902/6533=77...(5) Violated in 15 structures by 0.50 A. Peak 10956 from nnoeabs.peaks (1.87, 7.64, 117.56 ppm; 4.97 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLN 96 + HE22 GLN 96 OK 100 100 100 100 3.5-4.9 4.6=100 HB VAL 103 + HE22 GLN 96 OK 42 100 45 93 4.2-8.7 3.0/11264=59...(4) HB3 LEU 12 - HE22 GLN 96 far 0 100 0 - 8.1-14.0 HB VAL 76 - HE22 GLN 96 far 0 87 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 10957 from nnoeabs.peaks (3.70, 7.64, 117.56 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 96 + HE22 GLN 96 OK 100 100 100 100 1.9-4.6 10960=98, 10696/10959=43...(10) HA2 GLY 97 - HE22 GLN 96 poor 14 71 20 - 4.3-7.7 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 = 0.50: QE PHE 104 + HE22 GLN 96 OK 50 63 80 99 2.9-6.1 11260/1.7=70...(12) H PHE 99 - HE22 GLN 96 far 5 95 5 - 5.1-8.8 QD PHE 99 - HE22 GLN 96 far 0 82 0 - 6.0-10.0 QE PHE 79 - HE22 GLN 96 far 0 73 0 - 9.3-13.5 Violated in 8 structures by 0.32 A. Peak 10959 from nnoeabs.peaks (7.18, 7.64, 117.56 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 104 + HE22 GLN 96 OK 99 99 100 100 1.9-4.1 2.2/10958=94, ~11260=69...(17) HD1 TRP 16 - HE22 GLN 96 far 0 84 0 - 6.5-13.5 Violated in 0 structures by 0.00 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 7 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 4 73 5 - 3.7-7.6 H ASN 20 - HE21 GLN 81 far 0 89 0 - 7.7-13.4 HZ3 TRP 42 - HE21 GLN 81 far 0 100 0 - 8.1-13.7 HZ PHE 10 - HD21 ASN 68 far 0 48 0 - 8.2-9.5 HH2 TRP 16 - HE21 GLN 81 far 0 88 0 - 9.2-11.8 QE PHE 79 - HE21 GLN 81 far 0 82 0 - 9.6-11.8 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 - 7.7-13.4 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 3 assignments used, quality = 1.00: HE3 LYS 84 + HE21 GLN 81 OK 100 100 100 100 1.9-5.4 9446/1.7=100...(8) HG2 GLN 81 + HE21 GLN 81 OK 94 94 100 100 2.1-4.0 3.5=100 HB2 PHE 10 + HD21 ASN 68 OK 33 41 100 82 3.0-4.3 8453/8459=46...(5) 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 = 0.99: HE3 LYS 84 + HE22 GLN 81 OK 94 100 100 94 2.4-6.7 9446=57, ~9770=41...(8) HG2 GLN 81 + HE22 GLN 81 OK 88 88 100 100 2.1-4.1 3.5=100 HE3 LYS 84 - H ASN 20 poor 9 47 20 - 5.9-11.8 HG2 GLN 81 - H ASN 20 far 0 36 0 - 8.6-14.0 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 2.1-3.9 3.5=100 HB2 ASP 65 - HD21 ASN 68 far 2 32 5 - 5.7-6.2 HG3 GLN 86 - HE21 GLN 81 far 0 95 0 - 7.3-9.8 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 2.1-4.1 3.5=100 HG3 GLN 86 - HE22 GLN 81 far 0 97 0 - 7.0-10.9 HG3 GLN 81 - H ASN 20 far 0 46 0 - 8.6-14.1 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 8 assignments used, quality = 0.98: HB2 LYS 84 + HE22 GLN 81 OK 92 99 100 92 2.7-4.9 10979/1.7=52...(5) QD2 LEU 17 + H ASN 20 OK 46 47 100 100 2.6-5.4 2.1/10299=81...(14) QD1 LEU 17 + H ASN 20 OK 44 44 100 100 3.2-4.8 2.1/10299=81...(10) QD1 LEU 109 - H ASN 20 far 0 46 0 - 6.7-23.6 HG LEU 15 - H ASN 20 far 0 46 0 - 7.1-11.2 HB2 LYS 84 - H ASN 20 far 0 45 0 - 7.4-12.3 QD2 LEU 17 - HE22 GLN 81 far 0 100 0 - 9.2-16.0 QD1 LEU 17 - HE22 GLN 81 far 0 98 0 - 9.6-14.9 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 2.8-3.6 11174/5.9=58...(7) QG2 VAL 25 - HD21 ASN 68 poor 17 51 100 33 4.8-5.7 9402/9793=12...(6) QD1 LEU 12 - HD21 ASN 68 poor 16 52 100 30 6.1-6.8 10921/9791=16...(4) QD1 LEU 51 - HD21 ASN 68 far 2 46 5 - 6.5-9.2 QG1 VAL 103 - HD21 ASN 68 far 2 34 5 - 6.9-10.9 QG2 ILE 11 - HD21 ASN 68 lone 1 50 100 2 4.6-5.8 QG2 VAL 102 - HD21 ASN 68 far 0 52 0 - 7.0-8.6 QD1 ILE 67 - HD21 ASN 68 far 0 24 0 - 7.8-8.7 QD1 LEU 17 - HE21 GLN 81 far 0 100 0 - 9.3-13.6 QG2 VAL 6 - HD21 ASN 68 far 0 52 0 - 9.6-12.7 QD2 LEU 17 - HE21 GLN 81 far 0 100 0 - 9.7-14.7 QG1 VAL 6 - HD21 ASN 68 far 0 52 0 - 9.9-15.2 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 3 assignments used, quality = 0.85: HH2 TRP 16 + H TRP 80 OK 85 100 85 100 4.1-5.8 10008/2.9=75...(12) HE22 GLN 81 - H TRP 80 far 0 81 0 - 7.7-9.3 HZ3 TRP 42 - H TRP 80 far 0 85 0 - 9.1-12.4 Violated in 14 structures by 0.38 A. Peak 11050 from nnoeabs.peaks (6.38, 8.89, 126.92 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.49: QE TYR 39 + H LEU 15 OK 49 71 70 98 2.8-8.8 8890/8887=73...(10) Violated in 8 structures by 0.59 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 3.6-5.1 8294/3.0=66, 9267/4.8=46...(10) H ILE 23 + H TRP 42 OK 63 65 100 96 5.3-6.2 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 = 0.84: HD3 PRO 43 + H VAL 21 OK 84 99 95 89 3.9-7.5 9245/3.6=89 HA GLN 81 - H VAL 21 far 0 99 0 - 7.2-9.0 Violated in 1 structures by 0.07 A. Peak 11067 from nnoeabs.peaks (3.16, 8.68, 116.09 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.98: HB3 TRP 42 + H VAL 21 OK 91 100 95 96 3.8-7.4 3.8/8877=75...(3) HB2 TRP 42 + H VAL 21 OK 80 100 95 85 4.8-7.4 3.8/8877=75, 9239/6267=38 HB2 TRP 16 - H VAL 21 far 0 84 0 - 9.1-10.1 Violated in 1 structures by 0.03 A. Peak 11124 from nnoeabs.peaks (6.92, 9.20, 127.20 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.51: * H LEU 17 + HE1 TRP 80 OK 51 100 75 68 3.5-8.9 8841/10792=51...(3) HE22 GLN 19 - HE1 TRP 80 far 0 97 0 - 6.7-14.2 QD PHE 41 - HE1 TRP 80 far 0 91 0 - 7.0-9.7 HZ PHE 99 - HE1 TRP 80 far 0 99 0 - 9.9-13.8 Violated in 7 structures by 0.85 A. Peak 11128 from nnoeabs.peaks (3.77, 7.52, 118.83 ppm; 5.14 A): 2 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...(10) HA LYS 84 + H LEU 83 OK 57 59 100 97 5.2-5.3 2.9/10560=88...(8) HB2 PHE 79 - H LEU 83 far 13 88 15 - 5.5-6.9 HB2 PHE 79 - H GLU 75 far 0 84 0 - 6.4-8.1 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 - 8.3-12.5 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 3.1-5.1 10350/10326=99...(10) HB2 SER 9 - HE22 GLN 27 far 0 100 0 - 7.7-10.2 HB3 SER 9 - HE22 GLN 27 far 0 100 0 - 7.8-11.1 HA2 GLY 30 - HE22 GLN 27 far 0 68 0 - 8.6-10.4 Violated in 0 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 2.3-5.3 10350/9075=90...(10) HD2 PRO 35 - HE21 GLN 27 poor 13 65 20 - 5.6-8.0 HB2 SER 9 - HE21 GLN 27 far 0 98 0 - 8.1-10.4 HB3 SER 9 - HE21 GLN 27 far 0 99 0 - 8.8-10.7 Violated in 1 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 2.4-3.9 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 2.9-4.1 8887=100, 8128/4.0=93...(11) QD1 LEU 15 + H LEU 15 OK 99 99 100 100 4.1-4.6 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 3.0-3.7 8887/2.9=83, 8820=77...(13) H ALA 24 - H ALA 22 far 0 59 0 - 7.2-7.5 H SER 105 - H ALA 22 far 0 95 0 - 7.7-14.7 H TRP 80 - H ALA 22 far 0 100 0 - 8.6-9.5 H LYS 13 - H ALA 22 far 0 81 0 - 9.4-10.1 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 3 assignments used, quality = 1.00: HB3 LEU 15 + H ALA 22 OK 100 100 100 100 2.6-4.9 8128/2.9=100, 11188=98...(14) HG13 ILE 23 + H ALA 22 OK 100 100 100 100 5.5-6.2 8910/3.0=85, 635/4.6=84...(8) HD2 LYS 84 - H ALA 22 far 0 88 0 - 9.8-13.9 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 = 0.98: HB2 LEU 15 + H ALA 22 OK 90 90 100 100 2.4-4.9 ~8128=88, 1.8/11188=84...(12) QG1 VAL 14 + H ALA 22 OK 70 75 100 93 3.3-4.6 4.2/11193=75...(8) QG1 VAL 76 + H ALA 22 OK 47 61 100 77 5.2-6.1 8500/594=60, 8866/4.3=31...(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 99 100 100 100 2.9-4.7 8126/2.9=95...(10) HG LEU 15 + H ALA 22 OK 75 100 75 100 4.0-6.1 ~8125=60, 3.0/11188=50...(12) QG2 ILE 23 + H ALA 22 OK 57 57 100 99 3.9-4.4 11149/594=69...(11) QD2 LEU 17 + H ALA 22 OK 39 100 40 97 5.1-6.5 ~8126=66, ~10309=49...(8) QD1 LEU 109 - H ALA 22 far 0 100 0 - 6.3-20.0 QD1 LEU 12 - H ALA 22 far 0 100 0 - 7.7-8.6 QD1 LEU 51 - H ALA 22 far 0 97 0 - 8.2-11.4 QG1 VAL 103 - H ALA 22 far 0 81 0 - 8.7-12.3 QG2 VAL 102 - H ALA 22 far 0 100 0 - 9.0-10.2 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 3.0-5.3 5.4=96, 5.1/11203=46 QD PHE 104 + H TRP 16 OK 85 95 95 95 3.4-7.4 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 5 assignments used, quality = 0.94: HE3 TRP 16 + H TRP 16 OK 94 100 100 94 4.1-5.5 6.0=88, 5.1/11202=30...(4) HE22 GLN 96 - H TRP 16 far 0 61 0 - 7.8-11.6 HD21 ASN 108 - H TRP 16 far 0 63 0 - 7.8-22.4 QD PHE 79 - H TRP 16 far 0 99 0 - 8.5-10.6 H GLU 94 - H TRP 16 far 0 73 0 - 8.5-12.9 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 3.4-4.5 8226/3.0=76...(9) Violated in 13 structures by 0.13 A. Peak 11224 from nnoeabs.peaks (1.30, 8.54, 119.92 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 13 + H VAL 14 OK 100 100 100 100 3.6-4.5 4.6=100 HB3 LYS 98 - H VAL 14 far 0 99 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 11225 from nnoeabs.peaks (1.62, 8.54, 119.92 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.94: HB3 LYS 13 + H VAL 14 OK 94 94 100 100 2.6-3.7 4.6=100 HB ILE 11 - H VAL 14 far 0 98 0 - 6.9-7.9 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 = 0.37: QE PHE 104 + HE21 GLN 96 OK 37 61 60 100 2.3-7.0 10958/1.7=86...(11) H PHE 99 - HE21 GLN 96 far 0 96 0 - 5.6-10.0 QD PHE 99 - HE21 GLN 96 far 0 81 0 - 5.9-11.2 Violated in 18 structures by 0.87 A. Peak 11261 from nnoeabs.peaks (1.59, 9.18, 119.24 ppm; 5.36 A): 1 out of 7 assignments used, quality = 0.88: HG LEU 36 + H GLN 27 OK 88 88 100 100 5.0-6.1 2.1/9142=94, 3.0/8997=84...(11) HB ILE 28 - H GLN 27 far 0 75 0 - 6.6-6.8 HB3 LYS 13 - H GLN 27 far 0 99 0 - 8.6-9.8 HD2 LYS 58 - H GLN 27 far 0 73 0 - 8.9-10.8 HB3 LEU 109 - H GLN 27 far 0 70 0 - 9.2-29.1 HB2 LEU 55 - H GLN 27 far 0 96 0 - 9.4-11.8 HB3 LYS 58 - H GLN 27 far 0 65 0 - 9.7-11.3 Violated in 16 structures by 0.25 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 2.1-2.8 4.3=100 QG1 VAL 6 + H HIS 7 OK 100 100 100 100 3.6-4.2 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 = 0.90: HD22 ASN 68 + HE21 GLN 72 OK 90 100 90 100 4.7-7.8 1.7/9784=98, 9785=98...(4) Violated in 9 structures by 0.37 A. Peak 11264 from nnoeabs.peaks (4.38, 7.64, 117.56 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.94: HA VAL 103 + HE22 GLN 96 OK 94 100 95 99 2.2-8.6 10728/1.7=89...(6) HA GLU 101 - HE22 GLN 96 far 3 65 5 - 5.9-12.6 Violated in 3 structures by 0.19 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 3 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 0 100 0 - 5.1-7.6 HA LYS 31 - QB ALA 3 far 0 79 0 - 8.9-21.0 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 3 assignments used, quality = 0.97: * HB THR 5 + HA THR 5 OK 97 100 100 97 2.7-2.9 37=89, 2.1/34=51...(7) HA ALA 62 - HA THR 5 far 0 100 0 - 7.3-16.7 HA HIS 59 - HA THR 5 far 0 92 0 - 7.5-19.1 Violated in 20 structures by 0.31 A. Peak 34 from cnoeabs.peaks (1.13, 4.33, 61.50 ppm; 2.62 A): 1 out of 1 assignment used, quality = 0.95: * QG2 THR 5 + HA THR 5 OK 95 100 100 95 2.1-2.2 42=78, 2.1/33=59...(8) Violated in 0 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 2.7-2.9 33=100, 34/2.1=55...(7) HA ALA 3 - HB THR 5 far 0 100 0 - 6.0-9.6 Violated in 20 structures by 0.21 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 = 1.00: * H VAL 6 + HB THR 5 OK 100 100 100 100 2.2-2.6 6027/33=88, 6028=85...(5) 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 2.1-2.2 34=100, 33/2.1=68...(8) HA ALA 3 - QG2 THR 5 far 0 100 0 - 5.2-8.2 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 - 5.5-13.1 HA HIS 59 - QG2 THR 5 far 0 92 0 - 7.4-16.2 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 1 assignment used, quality = 1.00: * H VAL 6 + QG2 THR 5 OK 100 100 100 100 2.3-3.0 4.1=100 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 - 7.8-16.9 Violated in 10 structures by 0.07 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: QG2 VAL 6 + HA VAL 6 OK 93 100 100 93 2.3-2.4 3.2=47, 2.1/48=44...(18) * QG1 VAL 6 + HA VAL 6 OK 93 100 100 93 2.3-3.2 3.2=47, 2.1/48=44...(17) 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: * QG2 VAL 6 + HA VAL 6 OK 93 100 100 93 2.3-2.4 3.2=47, 2.1/48=44...(18) QG1 VAL 6 + HA VAL 6 OK 92 100 100 93 2.3-3.2 3.2=47, 2.1/48=44...(17) 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 2.1-3.6 3.6=100 H SER 9 - HA VAL 6 far 0 71 0 - 7.4-9.0 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 2.8-3.4 6031=100, 3.0/48=67...(10) H PHE 10 - HB VAL 6 far 0 73 0 - 9.9-12.6 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 3 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 - 4.0-7.8 HA LYS 58 - HB VAL 6 far 0 99 0 - 9.3-18.4 Violated in 10 structures by 0.04 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 2.0-4.3 4.5=100 H SER 9 - HB VAL 6 far 0 71 0 - 7.6-9.2 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 1.9-3.1 4.0=85, 6031/2.1=82...(14) H VAL 6 + QG2 VAL 6 OK 100 100 100 100 3.8-4.0 4.0=85, 6031/2.1=82...(11) H PHE 10 - QG2 VAL 6 far 0 72 0 - 6.4-8.5 H PHE 10 - QG1 VAL 103 far 0 52 0 - 7.3-10.8 H PHE 10 - QG1 VAL 6 far 0 73 0 - 7.4-11.1 H LEU 109 - QG1 VAL 103 far 0 74 0 - 7.5-16.9 H LEU 70 - QG1 VAL 103 far 0 52 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 59 from cnoeabs.peaks (4.10, 0.84, 20.69 ppm; 2.79 A): 3 out of 7 assignments used, quality = 1.00: * HA VAL 6 + QG1 VAL 6 OK 98 100 100 98 2.3-3.2 3.2=66, 48/2.1=56...(18) 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 44 94 70 68 2.0-4.6 2.1/8673=51, 8688=16...(6) HB THR 8 - QG1 VAL 6 far 5 95 5 - 3.6-6.3 HA LYS 58 - QG1 VAL 6 far 0 99 0 - 7.4-13.7 HA LYS 58 - QG2 VAL 6 far 0 99 0 - 8.6-13.8 HA GLU 110 - QG1 VAL 103 far 0 58 0 - 8.9-17.8 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 15 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 - 6.3-10.1 HB2 GLN 27 - QG2 VAL 6 far 0 92 0 - 6.4-8.6 HB2 LYS 31 - QG2 VAL 6 far 0 96 0 - 6.4-13.3 HB2 GLN 72 - QG1 VAL 103 far 0 80 0 - 6.6-9.1 HB2 GLN 27 - QG1 VAL 6 far 0 93 0 - 6.7-10.7 HB2 LYS 31 - QG1 VAL 6 far 0 96 0 - 7.0-15.2 HB3 PRO 100 - QG1 VAL 103 far 0 80 0 - 7.2-9.3 HB3 GLN 27 - QG2 VAL 6 far 0 95 0 - 7.4-9.2 HG2 PRO 100 - QG1 VAL 103 far 0 52 0 - 7.8-10.2 HB3 GLN 27 - QG1 VAL 6 far 0 96 0 - 7.9-11.2 HB3 GLN 27 - QG1 VAL 103 far 0 73 0 - 8.4-10.9 HB2 GLN 27 - QG1 VAL 103 far 0 70 0 - 8.8-11.6 HG3 PRO 100 - QG1 VAL 103 far 0 52 0 - 8.8-10.9 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 3.6-4.2 4.3=100 H HIS 7 + QG2 VAL 6 OK 100 100 100 100 2.1-2.8 4.3=100 H SER 9 + QG2 VAL 6 OK 40 70 70 80 4.8-5.7 4.1/8673=66, 4.2/8688=30 H SER 9 - QG1 VAL 6 far 0 71 0 - 6.2-8.0 H ALA 22 - QG1 VAL 103 far 0 73 0 - 8.7-12.3 H SER 9 - QG1 VAL 103 far 0 50 0 - 9.5-12.6 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 3.8-4.0 6031/2.1=79, 4.0=78...(11) H VAL 6 + QG1 VAL 6 OK 100 100 100 100 1.9-3.1 6031/2.1=79, 4.0=78...(14) H PHE 10 - QG2 VAL 6 far 0 73 0 - 6.4-8.5 H PHE 10 - QG1 VAL 103 far 0 44 0 - 7.3-10.8 H PHE 10 - QG1 VAL 6 far 0 72 0 - 7.4-11.1 H LEU 109 - QG1 VAL 103 far 0 64 0 - 7.5-16.9 H LEU 70 - QG1 VAL 103 far 0 44 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (4.10, 0.84, 20.73 ppm; 2.72 A): 3 out of 7 assignments used, quality = 1.00: * HA VAL 6 + QG2 VAL 6 OK 98 100 100 98 2.3-2.4 3.2=62, 48/2.1=54...(19) HA VAL 6 + QG1 VAL 6 OK 97 100 100 97 2.3-3.2 3.2=62, 48/2.1=54...(18) HB THR 8 + QG2 VAL 6 OK 37 95 60 65 2.0-4.6 2.1/8673=48, 8688=15...(6) HB THR 8 - QG1 VAL 6 far 5 94 5 - 3.6-6.3 HA LYS 58 - QG1 VAL 6 far 0 99 0 - 7.4-13.7 HA LYS 58 - QG2 VAL 6 far 0 99 0 - 8.6-13.8 HA GLU 110 - QG1 VAL 103 far 0 50 0 - 8.9-17.8 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 15 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 - 6.3-10.1 HB2 GLN 27 - QG2 VAL 6 far 0 93 0 - 6.4-8.6 HB2 LYS 31 - QG2 VAL 6 far 0 96 0 - 6.4-13.3 HB2 GLN 72 - QG1 VAL 103 far 0 70 0 - 6.6-9.1 HB2 GLN 27 - QG1 VAL 6 far 0 92 0 - 6.7-10.7 HB2 LYS 31 - QG1 VAL 6 far 0 96 0 - 7.0-15.2 HB3 PRO 100 - QG1 VAL 103 far 0 70 0 - 7.2-9.3 HB3 GLN 27 - QG2 VAL 6 far 0 96 0 - 7.4-9.2 HG2 PRO 100 - QG1 VAL 103 far 0 44 0 - 7.8-10.2 HB3 GLN 27 - QG1 VAL 6 far 0 95 0 - 7.9-11.2 HB3 GLN 27 - QG1 VAL 103 far 0 63 0 - 8.4-10.9 HB2 GLN 27 - QG1 VAL 103 far 0 60 0 - 8.8-11.6 HG3 PRO 100 - QG1 VAL 103 far 0 44 0 - 8.8-10.9 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 2.1-2.8 4.3=99 H HIS 7 + QG1 VAL 6 OK 99 100 100 99 3.6-4.2 4.3=99 H SER 9 + QG2 VAL 6 OK 39 71 70 78 4.8-5.7 4.1/8673=64, 4.2/8688=30 H SER 9 - QG1 VAL 6 far 0 70 0 - 6.2-8.0 H ALA 22 - QG1 VAL 103 far 0 63 0 - 8.7-12.3 H SER 9 - QG1 VAL 103 far 0 43 0 - 9.5-12.6 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 2.6-3.0 3.0=82, 1.8/73=65...(7) 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 2 assignments used, quality = 0.96: * HB3 HIS 7 + HA HIS 7 OK 96 100 100 96 2.3-2.9 3.0=83, 1.8/72=47...(7) HB2 PHE 99 - HA TRP 16 far 0 61 0 - 9.9-11.6 Violated in 2 structures by 0.01 A. Peak 77 from cnoeabs.peaks (8.47, 3.10, 30.75 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB2 HIS 7 OK 100 100 100 100 2.6-3.9 4.0=100 H SER 9 - HB2 HIS 7 far 7 71 10 - 5.5-6.8 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 2.6-3.0 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 2.3-3.2 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 2.3-2.9 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 2.7-3.9 4.0=86, 11223/1.8=75...(4) Violated in 4 structures by 0.01 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 2.7-2.9 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...(10) HA VAL 6 - HA THR 8 far 0 95 0 - 5.5-7.1 Violated in 11 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 2.3-2.9 102=88, 2.1/97=55...(13) HG12 ILE 11 - HA THR 8 far 0 65 0 - 8.3-10.1 Violated in 5 structures by 0.01 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 2.2-2.3 6060=100, 6062/94=40...(7) H HIS 7 - HA THR 8 far 0 73 0 - 4.2-5.4 H ILE 28 - HA THR 8 far 0 98 0 - 5.2-5.8 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 2.1-3.0 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...(10) Violated in 17 structures by 0.06 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 - 9.4-10.7 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 = 0.99: * H SER 9 + HB THR 8 OK 99 100 100 99 3.8-4.3 6062/2.1=76, 6060/97=74...(7) H HIS 7 + HB THR 8 OK 23 73 50 63 3.9-6.7 4.7/96=36, 4.3/8688=22...(4) H ILE 28 - HB THR 8 far 0 98 0 - 5.9-6.5 Violated in 17 structures by 0.10 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 3.2-3.8 6056=100, 3.0/94=77...(7) Violated in 0 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 2.3-2.9 94=100, 97/2.1=60...(13) HA ILE 11 - QG2 THR 8 far 0 87 0 - 7.7-8.6 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 - 5.6-6.8 HA LYS 58 - QG2 THR 8 far 0 85 0 - 8.8-9.9 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 2.1-2.5 6062=93, 6060/94=63...(13) H ILE 28 + QG2 THR 8 OK 95 98 100 97 2.8-3.8 6352/8031=41...(11) H HIS 7 - QG2 THR 8 far 0 73 0 - 5.2-6.3 H ILE 67 - QG2 THR 8 far 0 71 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 106 from cnoeabs.peaks (8.51, 4.47, 57.99 ppm; 3.43 A): 1 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 far 0 98 0 - 4.5-4.7 H HIS 7 - HA SER 9 far 0 73 0 - 7.4-8.5 H HIS 7 - HA SER 4 far 0 60 0 - 8.4-9.7 H VAL 14 - HA VAL 21 far 0 36 0 - 8.7-9.8 H ILE 67 - HA SER 9 far 0 71 0 - 9.1-10.3 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 7 assignments used, quality = 1.00: * HB2 SER 9 + HA SER 9 OK 96 100 100 96 2.3-3.0 3.0=74, 1.8/117=32...(17) HB3 SER 9 + HA SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 1.8/117=33...(16) HA2 GLY 30 - HA SER 4 far 0 56 0 - 8.4-17.7 HA2 GLY 97 - HA SER 107 far 0 89 0 - 8.4-20.9 HB3 SER 34 - HA SER 9 far 0 100 0 - 8.9-10.8 HA2 GLY 30 - HA SER 9 far 0 70 0 - 9.3-10.7 HB3 PHE 79 - HA VAL 21 far 0 57 0 - 9.8-11.8 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 7 assignments used, quality = 1.00: HB2 SER 9 + HA SER 9 OK 96 100 100 96 2.3-3.0 3.0=74, 1.8/117=32...(17) * HB3 SER 9 + HA SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 1.8/117=33...(16) HA2 GLY 30 - HA SER 4 far 0 53 0 - 8.4-17.7 HA2 GLY 97 - HA SER 107 far 0 91 0 - 8.4-20.9 HB3 SER 34 - HA SER 9 far 0 100 0 - 8.9-10.8 HA2 GLY 30 - HA SER 9 far 0 65 0 - 9.3-10.7 HB3 PHE 79 - HA VAL 21 far 0 59 0 - 9.8-11.8 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 7 assignments used, quality = 1.00: * H PHE 10 + HA SER 9 OK 100 100 100 100 2.7-2.8 6069=100, 6075/8697=29...(12) H VAL 6 - HA SER 4 far 0 60 0 - 6.3-6.9 H VAL 29 - HA SER 9 far 0 91 0 - 7.2-7.4 H HIS 111 - HA SER 107 far 0 55 0 - 7.2-13.6 HE3 TRP 42 - HA VAL 21 far 0 65 0 - 7.6-10.1 H VAL 6 - HA SER 9 far 0 73 0 - 8.7-10.6 H PHE 79 - HA VAL 21 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 111 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.33 A): 3 out of 7 assignments used, quality = 1.00: * H SER 9 + HB2 SER 9 OK 97 100 100 97 2.3-3.4 4.0=58, 6065/1.8=37...(16) H SER 9 + HB3 SER 9 OK 96 100 100 96 2.4-3.8 4.0=58, 6064/1.8=37...(15) H ILE 28 + HB2 SER 9 OK 85 98 90 97 3.7-5.4 9049=61, 9035/3.0=35...(13) H ILE 28 - HB3 SER 9 far 15 98 15 - 4.1-5.5 H HIS 7 - HB2 SER 9 far 0 73 0 - 7.6-10.3 H HIS 7 - HB3 SER 9 far 0 73 0 - 7.7-10.3 H ILE 67 - HB3 SER 9 far 0 71 0 - 9.8-12.3 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 2.3-3.0 3.0=75, 109/1.8=32...(17) HA SER 9 + HB3 SER 9 OK 96 100 100 96 2.2-3.0 3.0=75, 108/1.8=33...(16) HA2 GLY 32 - HB2 SER 9 far 0 94 0 - 8.2-10.7 HA2 GLY 32 - HB3 SER 9 far 0 94 0 - 8.5-11.9 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 4 assignments used, quality = 1.00: * H PHE 10 + HB2 SER 9 OK 98 100 100 98 2.0-3.4 6069/3.0=57, 6070=50...(15) H PHE 10 + HB3 SER 9 OK 98 100 100 98 1.8-3.5 6069/3.0=57, 6070=50...(14) H VAL 29 - HB2 SER 9 far 0 91 0 - 5.1-6.9 H VAL 29 - HB3 SER 9 far 0 91 0 - 5.2-7.4 Violated in 0 structures by 0.00 A. Peak 116 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.26 A): 3 out of 7 assignments used, quality = 1.00: H SER 9 + HB2 SER 9 OK 96 100 100 96 2.3-3.4 4.0=55, 6065/1.8=36...(16) * H SER 9 + HB3 SER 9 OK 96 100 100 96 2.4-3.8 4.0=55, 6064/1.8=36...(15) H ILE 28 + HB2 SER 9 OK 80 98 85 96 3.7-5.4 9049=57, 9035/3.0=33...(13) H ILE 28 - HB3 SER 9 far 10 98 10 - 4.1-5.5 H HIS 7 - HB2 SER 9 far 0 73 0 - 7.6-10.3 H HIS 7 - HB3 SER 9 far 0 73 0 - 7.7-10.3 H ILE 67 - HB3 SER 9 far 0 71 0 - 9.8-12.3 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 2.3-3.0 3.0=74, 109/1.8=32...(17) * HA SER 9 + HB3 SER 9 OK 95 100 100 95 2.2-3.0 3.0=74, 108/1.8=32...(16) HA2 GLY 32 - HB2 SER 9 far 0 94 0 - 8.2-10.7 HA2 GLY 32 - HB3 SER 9 far 0 94 0 - 8.5-11.9 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 4 assignments used, quality = 1.00: H PHE 10 + HB2 SER 9 OK 98 100 100 98 2.0-3.4 6069/3.0=57, 6071=50...(15) * H PHE 10 + HB3 SER 9 OK 98 100 100 98 1.8-3.5 6069/3.0=57, 6071=50...(14) H VAL 29 - HB2 SER 9 far 0 91 0 - 5.1-6.9 H VAL 29 - HB3 SER 9 far 0 91 0 - 5.2-7.4 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 - 6.4-6.6 H LEU 70 - HA PHE 10 far 0 100 0 - 9.2-10.2 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 2.4-2.4 3.0=100 HB3 ASP 65 - HA PHE 10 far 0 100 0 - 7.5-8.4 HG3 GLN 72 - HA PHE 10 far 0 84 0 - 9.6-11.1 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 3.2-3.2 3.7=100 HD21 ASN 68 - HA PHE 10 far 0 99 0 - 5.3-6.6 HE22 GLN 72 - HA PHE 10 far 0 96 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 128 from cnoeabs.peaks (8.97, 5.32, 56.62 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 11 + HA PHE 10 OK 100 100 100 100 2.4-2.6 6081=100, 6082/3.0=39...(20) H ASP 26 - HA PHE 10 far 0 73 0 - 4.7-5.3 H GLY 30 - HA PHE 10 far 0 75 0 - 9.0-9.6 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 6 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 - HB2 PHE 10 far 0 100 0 - 6.5-7.5 H LEU 70 - HE3 LYS 52 far 0 91 0 - 6.7-9.7 HE3 TRP 42 - HE3 LYS 84 far 0 75 0 - 9.1-14.5 H VAL 29 - HB2 PHE 10 far 0 91 0 - 9.2-9.4 H PHE 79 - HE3 LYS 84 far 0 72 0 - 9.6-12.2 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 - 7.1-7.4 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 7 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 - 5.2-8.1 HB3 ASP 65 - HB2 PHE 10 far 0 100 0 - 5.4-6.5 HG3 GLN 72 - HB2 PHE 10 far 0 84 0 - 7.2-8.9 HB2 ASP 82 - HE3 LYS 84 far 0 67 0 - 8.0-10.1 HB2 ASN 87 - HE3 LYS 84 far 0 50 0 - 8.2-11.1 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 6 assignments used, quality = 1.00: * QD PHE 10 + HB2 PHE 10 OK 100 100 100 100 2.5-2.6 2.5=100 HD21 ASN 68 + HB2 PHE 10 OK 60 99 100 60 3.0-4.3 8447/8453=35...(5) HH2 TRP 48 + HE3 LYS 52 OK 31 63 50 99 2.3-5.0 2.4/9444=47, 9439/1.8=40...(21) HE21 GLN 81 + HE3 LYS 84 OK 27 66 55 75 1.9-5.4 1.7/9446=48, 9770/3.0=23...(7) HE22 GLN 72 - HB2 PHE 10 far 0 96 0 - 6.4-10.5 QE PHE 40 - HE3 LYS 52 far 0 80 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 136 from cnoeabs.peaks (8.97, 2.82, 41.66 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 11 + HB2 PHE 10 OK 100 100 100 100 3.2-3.4 6082=100, 6083/1.8=88...(12) H ASP 26 - HB2 PHE 10 far 0 73 0 - 5.6-6.1 H ASN 71 - HE3 LYS 52 far 0 68 0 - 7.5-10.6 H ASN 71 - HB2 PHE 10 far 0 81 0 - 8.3-9.4 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 8 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...(6) H PHE 10 - HB3 ASP 65 far 0 73 0 - 6.2-7.3 H LEU 70 - HB3 PHE 10 far 0 100 0 - 7.1-8.1 H LEU 70 - HB3 ASP 65 far 0 73 0 - 8.2-9.1 H VAL 6 - HB3 ASP 65 far 0 46 0 - 8.3-13.8 H VAL 29 - HB3 PHE 10 far 0 91 0 - 8.7-9.0 HE3 TRP 42 - HE2 LYS 84 far 0 54 0 - 8.7-14.2 H PHE 79 - HE2 LYS 84 far 0 51 0 - 9.1-12.9 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 2.4-2.4 3.0=100 HA ASP 26 - HB3 PHE 10 far 0 100 0 - 5.4-5.8 HA PHE 10 - HB3 ASP 65 far 0 73 0 - 7.5-8.4 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 - 5.4-6.5 HD2 ARG 66 - HB3 ASP 65 far 0 54 0 - 6.6-8.3 HD2 ARG 66 - HB3 PHE 10 far 0 84 0 - 8.8-10.6 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): 2 out of 8 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 50 72 90 77 3.8-4.9 5510=29, 10728/1.8=29...(6) HE21 GLN 81 - HE2 LYS 84 poor 19 47 40 - 2.4-5.9 HD21 ASN 68 - HB3 PHE 10 far 15 99 15 - 4.3-5.6 HD21 ASN 68 - HB3 ASP 65 far 0 70 0 - 6.8-7.3 HE22 GLN 72 - HB3 PHE 10 far 0 96 0 - 7.6-11.3 QE PHE 40 - HB3 PHE 10 far 0 92 0 - 9.1-9.8 H LYS 58 - HB3 ASP 65 far 0 42 0 - 9.7-10.6 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 2.1-2.4 6083=100, 6082/1.8=87...(12) H ASP 26 + HB3 PHE 10 OK 54 73 100 73 4.3-4.9 4.1/8950=54...(7) H ILE 11 - HB3 ASP 65 far 0 73 0 - 8.5-9.6 H ASN 71 - HB3 PHE 10 far 0 81 0 - 9.1-10.2 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 55 73 95 79 4.2-4.6 8984/3.0=32...(10) H ASN 71 - HA ILE 11 far 0 81 0 - 8.6-9.9 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 3 assignments used, quality = 1.00: * HB ILE 11 + HA ILE 11 OK 100 100 100 100 2.8-2.9 3.0=100 HB ILE 28 - HA ILE 11 far 0 99 0 - 6.7-7.2 HB3 LYS 13 - HA ILE 11 far 0 75 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 148 from cnoeabs.peaks (0.85, 4.57, 58.90 ppm; 3.12 A): 1 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, 6098/6096=53...(28) QG1 VAL 103 - HA ILE 11 far 9 92 10 - 3.9-7.4 QG2 VAL 25 - HA ILE 11 far 0 100 0 - 4.5-4.8 QD1 LEU 12 - HA ILE 11 far 0 100 0 - 5.6-5.9 QG2 VAL 102 - HA ILE 11 far 0 98 0 - 6.3-7.4 QD1 LEU 51 - HA ILE 11 far 0 100 0 - 6.9-9.2 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 2.9-3.8 3.8=100 QG2 THR 33 - HA ILE 11 far 0 75 0 - 5.6-6.6 QG2 THR 8 - HA ILE 11 far 0 65 0 - 7.7-8.6 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 3.2-3.7 3.8=100 HB2 LEU 36 - HA ILE 11 far 0 65 0 - 8.0-9.3 HG LEU 70 - HA ILE 11 far 0 100 0 - 9.0-10.2 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 6 assignments used, quality = 1.00: * QD1 ILE 11 + HA ILE 11 OK 100 100 100 100 3.9-4.1 186=100, 167/162=76...(24) QG2 VAL 69 - HA ILE 11 far 0 98 0 - 5.5-6.3 QD2 LEU 36 - HA ILE 11 far 0 87 0 - 6.5-7.2 QG2 ILE 28 - HA ILE 11 far 0 96 0 - 6.6-7.1 QD1 ILE 23 - HA ILE 11 far 0 98 0 - 9.4-10.0 QG2 ILE 23 - HA ILE 11 far 0 63 0 - 9.5-10.0 Violated in 20 structures by 0.33 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, 6098/162=40...(11) H GLN 27 - HA ILE 11 far 0 95 0 - 6.9-7.5 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 3.3-3.6 6088=85, 161/2.1=60...(15) H ASP 26 + HB ILE 11 OK 62 73 100 85 2.7-3.4 8984=29, 10322/187=18...(16) 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 1 assignment used, quality = 1.00: * HA ILE 11 + HB ILE 11 OK 100 100 100 100 2.8-2.9 3.0=100 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): 1 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 poor 7 92 25 29 2.2-5.5 2.1/10722=8, ~8055=8...(7) QG2 VAL 25 - HB ILE 11 far 0 100 0 - 4.9-5.2 QD1 LEU 12 - HB ILE 11 far 0 100 0 - 5.9-6.2 QG2 VAL 102 - HB ILE 11 far 0 98 0 - 7.0-7.8 QD1 LEU 51 - HB ILE 11 far 0 100 0 - 7.4-9.1 QD1 LEU 109 - HB ILE 11 far 0 99 0 - 8.7-22.5 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 2.4-3.0 2.9=100 QG2 THR 33 - HB ILE 11 far 0 75 0 - 4.5-5.3 QG2 THR 8 - HB ILE 11 far 0 65 0 - 8.2-9.0 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 2.4-3.0 2.9=100 HB2 LEU 36 - HB ILE 11 far 0 65 0 - 7.0-8.7 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 6 assignments used, quality = 1.00: * QD1 ILE 11 + HB ILE 11 OK 100 100 100 100 2.3-2.5 187=100, 167/2.1=76...(24) QD2 LEU 36 - HB ILE 11 far 0 87 0 - 6.5-7.3 QG2 ILE 28 - HB ILE 11 far 0 96 0 - 6.8-7.3 QG2 VAL 69 - HB ILE 11 far 0 98 0 - 7.0-7.7 QG2 ILE 23 - HB ILE 11 far 0 63 0 - 9.1-9.6 QD1 ILE 23 - HB ILE 11 far 0 98 0 - 9.4-10.0 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 2.2-2.6 6097=85, 6098/2.1=71...(12) H GLN 27 - HB ILE 11 far 0 95 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (8.97, 0.85, 17.61 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 11 + QG2 ILE 11 OK 100 100 100 100 3.8-4.0 6088/2.1=64, 3.0/162=59...(16) H ASP 26 - QG2 ILE 11 far 0 73 0 - 4.3-4.7 H ASN 71 - QG2 ILE 11 far 0 81 0 - 8.8-10.2 H GLY 30 - QG2 ILE 11 far 0 75 0 - 9.7-10.9 Violated in 20 structures by 0.57 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 2.1-2.2 148=89, 6096/6098=49...(26) HA ASP 65 - QG2 ILE 11 far 0 88 0 - 8.1-9.1 HA THR 8 - QG2 ILE 11 far 0 87 0 - 9.0-9.7 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 5 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 - 5.5-6.4 HB3 LYS 13 - QG2 ILE 11 far 0 75 0 - 6.5-7.1 HD3 LYS 31 - QG2 ILE 11 far 0 100 0 - 9.0-15.6 HD2 LYS 31 - QG2 ILE 11 far 0 100 0 - 9.7-15.6 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): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.5-3.2 172=81, 2.1/167=63...(23) QG2 THR 33 - QG2 ILE 11 poor 15 75 20 - 3.2-4.6 QG2 THR 8 - QG2 ILE 11 far 0 65 0 - 6.7-7.9 Violated in 8 structures by 0.19 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 2.3-3.2 3.2=93, 1.8/165=79...(25) HB2 LEU 36 - QG2 ILE 11 far 0 65 0 - 7.5-8.9 HG LEU 70 - QG2 ILE 11 far 0 100 0 - 9.5-10.6 Violated in 12 structures by 0.05 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 1.9-2.1 2.9=62, 2.1/165=49...(23) QG2 ILE 28 - QG2 ILE 11 far 0 96 0 - 4.9-5.7 QG2 VAL 69 - QG2 ILE 11 far 0 98 0 - 6.3-7.0 QD2 LEU 36 - QG2 ILE 11 far 0 87 0 - 6.6-7.3 QG2 ILE 23 - QG2 ILE 11 far 0 63 0 - 8.1-9.0 QD1 ILE 23 - QG2 ILE 11 far 0 98 0 - 8.6-9.4 QG1 VAL 29 - QG2 ILE 11 far 0 97 0 - 8.6-9.7 QD2 LEU 109 - QG2 ILE 11 far 0 98 0 - 9.1-19.6 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 1.8-2.5 6106=95, 160/2.1=60...(11) H GLN 27 - QG2 ILE 11 far 0 95 0 - 5.9-6.9 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 2.3-3.0 6090=100, 161/165=65...(20) H ASP 26 + HG12 ILE 11 OK 37 73 55 91 2.7-4.8 8984/2.9=33, 177/1.8=29...(12) H GLY 30 - HG12 ILE 11 far 0 75 0 - 9.7-11.0 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 4 assignments used, quality = 1.00: * HA ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.9-3.8 3.8=97, 162/165=77...(25) HA THR 8 - HG12 ILE 11 far 0 87 0 - 8.3-10.1 HA ASP 65 - HG12 ILE 11 far 0 88 0 - 8.4-10.3 HB THR 37 - HG12 ILE 11 far 0 90 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 171 from cnoeabs.peaks (1.63, 1.05, 27.04 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.4-3.0 2.9=100 HB ILE 28 - HG12 ILE 11 far 0 99 0 - 4.4-6.1 HB3 LYS 13 - HG12 ILE 11 far 0 75 0 - 7.5-9.7 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 8 assignments used, quality = 1.00: * QG2 ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.5-3.2 165=100, 167/2.1=71...(23) QG1 VAL 103 - HG12 ILE 11 far 0 92 0 - 4.1-7.5 QG2 VAL 25 - HG12 ILE 11 far 0 100 0 - 5.3-6.4 QD1 LEU 12 - HG12 ILE 11 far 0 100 0 - 7.0-7.9 QD1 LEU 51 - HG12 ILE 11 far 0 100 0 - 7.3-10.2 QG2 VAL 102 - HG12 ILE 11 far 0 98 0 - 8.5-9.6 QD1 LEU 109 - HG12 ILE 11 far 0 99 0 - 8.8-24.8 QG2 VAL 6 - HG12 ILE 11 far 0 98 0 - 9.5-11.1 Violated in 8 structures by 0.12 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 - 5.3-8.3 Violated in 0 structures by 0.00 A. Peak 175 from cnoeabs.peaks (0.77, 1.05, 27.04 ppm; 2.94 A): 1 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 far 0 96 0 - 4.5-6.0 QD2 LEU 36 - HG12 ILE 11 far 0 87 0 - 5.1-6.9 QG2 VAL 69 - HG12 ILE 11 far 0 98 0 - 6.9-7.8 QG1 VAL 29 - HG12 ILE 11 far 0 97 0 - 8.7-9.3 QD2 LEU 109 - HG12 ILE 11 far 0 98 0 - 9.2-24.9 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 4.4-4.8 6099=100, 168/165=81...(9) H GLN 27 + HG12 ILE 11 OK 41 95 45 96 3.5-6.0 4.5/8741=38, 184/1.8=33...(13) Violated in 12 structures by 0.19 A. Peak 177 from cnoeabs.peaks (8.97, 1.42, 27.04 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.5-3.1 6090/1.8=74, 6091=72...(21) H ASP 26 + HG13 ILE 11 OK 64 73 95 92 3.1-4.6 8984/2.9=32...(13) H GLY 30 - HG13 ILE 11 far 0 75 0 - 9.5-10.8 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 4 assignments used, quality = 1.00: * HA ILE 11 + HG13 ILE 11 OK 100 100 100 100 3.2-3.7 3.8=92, 170/1.8=72...(22) HA ASP 18 - HG LEU 17 far 0 43 0 - 5.7-6.7 HA THR 8 - HG13 ILE 11 far 0 87 0 - 8.6-9.5 HA ASP 65 - HG13 ILE 11 far 0 88 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 179 from cnoeabs.peaks (1.63, 1.42, 27.04 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.4-3.0 2.9=100 HB ILE 28 - HG13 ILE 11 far 0 99 0 - 4.6-5.6 HB3 LYS 13 - HG13 ILE 11 far 0 75 0 - 8.0-9.5 HB2 ARG 44 - HG LEU 17 far 0 47 0 - 8.9-12.4 Violated in 7 structures by 0.00 A. Peak 180 from cnoeabs.peaks (0.85, 1.42, 27.04 ppm; 2.88 A): 3 out of 12 assignments used, quality = 1.00: * QG2 ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.3-3.2 166=80, 165/1.8=71...(23) 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 HG LEU 15 - HG LEU 17 far 7 47 15 - 2.5-5.8 QD1 LEU 109 - HG LEU 17 far 5 47 10 - 3.1-21.8 QG1 VAL 103 - HG13 ILE 11 far 0 92 0 - 4.4-7.1 QG2 VAL 25 - HG13 ILE 11 far 0 100 0 - 5.7-6.4 QD1 LEU 12 - HG13 ILE 11 far 0 100 0 - 7.3-7.9 QD1 LEU 51 - HG13 ILE 11 far 0 100 0 - 7.7-10.4 QG2 VAL 102 - HG13 ILE 11 far 0 98 0 - 8.8-9.7 QG2 VAL 6 - HG13 ILE 11 far 0 98 0 - 9.2-10.8 QD1 LEU 109 - HG13 ILE 11 far 0 99 0 - 9.2-24.0 Violated in 0 structures by 0.00 A. Peak 181 from cnoeabs.peaks (1.05, 1.42, 27.04 ppm; 2.40 A): 1 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 far 4 75 5 - 3.1-4.1 QG2 THR 8 - HG13 ILE 11 far 0 65 0 - 6.0-7.1 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 10 assignments used, quality = 1.00: * QD1 ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 28 - HG13 ILE 11 far 0 96 0 - 4.6-5.5 QD2 LEU 109 - HG LEU 17 far 0 46 0 - 5.1-23.1 QD2 LEU 36 - HG13 ILE 11 far 0 87 0 - 5.2-6.6 QG2 VAL 69 - HG13 ILE 11 far 0 98 0 - 7.2-8.0 QG2 ILE 23 - HG LEU 17 far 0 25 0 - 7.3-9.5 QG1 VAL 29 - HG13 ILE 11 far 0 97 0 - 8.5-9.1 QG2 ILE 90 - HG LEU 17 far 0 44 0 - 9.2-13.9 QD1 ILE 23 - HG LEU 17 far 0 46 0 - 9.6-11.8 QD2 LEU 109 - HG13 ILE 11 far 0 98 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 184 from cnoeabs.peaks (9.16, 1.42, 27.04 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 12 + HG13 ILE 11 OK 100 100 100 100 4.6-4.8 6099/1.8=76, 6101/2.1=75...(10) H GLN 27 + HG13 ILE 11 OK 68 95 75 95 3.4-5.4 8227/9106=37...(13) H TRP 16 - HG LEU 17 far 2 45 5 - 4.7-6.3 Violated in 13 structures by 0.16 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 4.0-4.1 6090/2.1=74, 161/167=73...(20) H ASP 26 + QD1 ILE 11 OK 71 73 100 97 3.8-4.5 10322=39, 8984/187=36...(15) H ASN 71 - QD1 ILE 23 far 0 73 0 - 7.3-8.1 H ASP 26 - QD1 ILE 23 far 0 66 0 - 8.1-8.6 H GLY 30 - QD1 ILE 11 far 0 75 0 - 8.2-8.8 H ILE 11 - QD1 ILE 23 far 0 95 0 - 9.3-10.0 Violated in 5 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 3.9-4.1 151=98, 162/167=75...(24) HB THR 37 - QD1 ILE 23 far 0 82 0 - 7.0-8.1 HA ASN 71 - QD1 ILE 23 far 0 77 0 - 7.5-8.4 HA THR 8 - QD1 ILE 11 far 0 87 0 - 7.8-8.5 HA ASP 65 - QD1 ILE 11 far 0 88 0 - 9.0-10.2 HA ILE 11 - QD1 ILE 23 far 0 95 0 - 9.4-10.0 HB THR 37 - QD1 ILE 11 far 0 90 0 - 9.7-11.1 Violated in 20 structures by 0.36 A. Peak 187 from cnoeabs.peaks (1.63, 0.77, 13.56 ppm; 2.84 A): 1 out of 12 assignments used, quality = 1.00: * HB ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.3-2.5 159=80, 2.1/167=67...(23) HB ILE 28 - QD1 ILE 11 far 0 99 0 - 4.6-5.1 HB2 GLN 50 - QD1 ILE 23 far 0 95 0 - 4.7-7.2 HB2 LEU 70 - QD1 ILE 23 far 0 77 0 - 5.9-6.8 HB3 LYS 13 - QD1 ILE 11 far 0 75 0 - 6.4-7.3 HB3 LYS 13 - QD1 ILE 23 far 0 68 0 - 7.7-8.4 HB3 PRO 43 - QD1 ILE 23 far 0 93 0 - 8.3-10.5 HB2 ARG 44 - QD1 ILE 23 far 0 93 0 - 8.5-10.4 HD3 LYS 31 - QD1 ILE 11 far 0 100 0 - 8.5-13.0 HD2 LYS 31 - QD1 ILE 11 far 0 100 0 - 8.9-13.1 HB2 LEU 55 - QD1 ILE 23 far 0 74 0 - 8.9-10.5 HB ILE 11 - QD1 ILE 23 far 0 95 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 188 from cnoeabs.peaks (0.85, 0.77, 13.56 ppm; 2.40 A): 2 out of 18 assignments used, quality = 1.00: * QG2 ILE 11 + QD1 ILE 11 OK 100 100 100 100 1.9-2.1 167=89, 165/2.1=45...(23) QD1 LEU 12 + QD1 ILE 23 OK 77 95 100 81 2.7-3.3 9402=30, 10845/650=16...(16) QG1 VAL 103 - QD1 ILE 11 poor 18 92 20 - 2.7-5.0 QD1 LEU 51 - QD1 ILE 23 far 9 95 10 - 2.1-5.1 QG2 VAL 25 - QD1 ILE 23 far 0 95 0 - 4.1-4.8 QG2 VAL 25 - QD1 ILE 11 far 0 100 0 - 5.9-6.4 QG2 VAL 102 - QD1 ILE 23 far 0 92 0 - 5.9-6.7 QD1 LEU 109 - QD1 ILE 11 far 0 99 0 - 6.3-19.6 QD1 LEU 12 - QD1 ILE 11 far 0 100 0 - 7.0-7.3 QG2 VAL 102 - QD1 ILE 11 far 0 98 0 - 7.3-8.3 QG1 VAL 103 - QD1 ILE 23 far 0 84 0 - 7.6-9.6 QD1 LEU 51 - QD1 ILE 11 far 0 100 0 - 7.7-9.3 QD1 LEU 17 - QD1 ILE 23 far 0 89 0 - 7.9-9.3 QG2 VAL 6 - QD1 ILE 11 far 0 98 0 - 8.3-9.7 QG2 ILE 11 - QD1 ILE 23 far 0 95 0 - 8.6-9.4 QD1 LEU 109 - QD1 ILE 23 far 0 93 0 - 9.2-17.9 HG LEU 15 - QD1 ILE 23 far 0 93 0 - 9.6-10.4 QD2 LEU 17 - QD1 ILE 23 far 0 94 0 - 9.6-10.9 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 62 75 100 83 1.7-2.2 8214=33, 9106/2.1=24...(12) HB3 GLN 50 - QD1 ILE 23 far 0 87 0 - 4.3-7.3 QG2 THR 8 - QD1 ILE 11 far 0 65 0 - 5.9-6.7 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 9 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 89 95 100 93 1.8-2.2 8303=45, 8305/2.1=34...(16) HB ILE 77 - QD1 ILE 23 far 0 53 0 - 4.6-5.2 HB2 LEU 36 - QD1 ILE 11 far 0 65 0 - 5.7-7.7 HG LEU 70 - QD1 ILE 23 far 0 95 0 - 6.0-7.7 HB3 LYS 52 - QD1 ILE 23 far 0 74 0 - 6.3-8.8 HG LEU 17 - QD1 ILE 23 far 0 53 0 - 9.6-11.8 HG2 LYS 31 - QD1 ILE 11 far 0 100 0 - 9.9-12.0 QB ALA 57 - QD1 ILE 23 far 0 85 0 - 10.0-11.0 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 4.3-4.4 6101=100, 168/167=84...(9) H GLN 27 + QD1 ILE 11 OK 70 95 75 99 3.6-5.4 4.5/8743=42, 9000=36...(16) H LEU 12 - QD1 ILE 23 far 0 95 0 - 8.1-8.7 H TRP 16 - QD1 ILE 23 far 0 90 0 - 9.5-10.5 Violated in 4 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 - 7.5-7.8 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): 2 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 43 73 80 73 3.6-5.7 4.9/6111=38, 8789=26...(6) HG3 LYS 13 - HA LEU 12 poor 15 73 20 - 3.4-6.0 QD1 LEU 36 - HA LEU 12 far 0 75 0 - 8.5-9.2 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 23 100 40 57 4.7-8.3 ~10840=20, 6113/6111=19...(7) 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): 1 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HA LEU 12 OK 100 100 100 100 2.8-3.1 3.7=100 QB ALA 73 - HA LEU 12 far 10 100 10 - 5.0-6.0 HG LEU 36 - HA LEU 12 far 0 61 0 - 8.5-9.4 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 7 assignments used, quality = 0.99: * QD1 LEU 12 + HA LEU 12 OK 93 100 100 93 2.4-2.9 226=50, 227/3.0=26...(12) QG2 VAL 25 + HA LEU 12 OK 92 100 100 92 2.0-2.6 226=50, 3.2/10292=34...(9) QG1 VAL 103 - HA LEU 12 far 4 85 5 - 3.7-6.6 QG2 ILE 11 - HA LEU 12 far 0 100 0 - 4.4-4.9 QD1 LEU 51 - HA LEU 12 far 0 99 0 - 4.5-5.9 QG2 VAL 102 - HA LEU 12 far 0 100 0 - 5.5-6.1 QD1 LEU 109 - HA LEU 12 far 0 100 0 - 9.1-21.7 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 3.9-4.0 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...(14) H SER 105 - HA LEU 12 far 0 99 0 - 9.1-13.2 H GLU 101 - HA LEU 12 far 0 100 0 - 9.2-10.5 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 3.2-3.4 6103=100, 6104/1.8=79...(13) H GLN 27 - HB2 LEU 12 far 0 95 0 - 9.2-9.7 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 - 5.9-9.1 HB VAL 76 - HB2 LEU 12 far 0 95 0 - 7.0-7.9 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 95 100 95 100 3.6-5.1 8449/10842=50...(25) HG LEU 36 - HB2 LEU 12 far 0 61 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (0.85, 1.18, 43.12 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 12 + HB2 LEU 12 OK 100 100 100 100 1.9-2.2 3.1=100 QG2 VAL 25 + HB2 LEU 12 OK 91 100 100 91 2.4-3.0 227=47, 226/3.0=27...(16) QG2 VAL 102 - HB2 LEU 12 far 0 100 0 - 4.4-4.9 QD1 LEU 51 - HB2 LEU 12 far 0 99 0 - 4.5-6.2 QG2 ILE 11 - HB2 LEU 12 far 0 100 0 - 4.7-5.2 QG1 VAL 103 - HB2 LEU 12 far 0 85 0 - 4.7-7.8 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 2.6-2.8 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 4.0-4.4 4.5=100 H GLU 101 - HB2 LEU 12 far 0 100 0 - 7.9-9.1 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 2.6-2.7 3.9=100 H TRP 16 - HB2 LEU 17 far 0 83 0 - 6.8-7.2 H GLN 27 - HB3 LEU 12 far 0 95 0 - 9.8-10.2 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 3 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 22 70 40 77 5.3-5.7 10302/3.0=75, ~698=5, ~11144=1 HA ASN 108 - HB2 LEU 17 far 0 88 0 - 8.3-28.0 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 HG3 LYS 13 - HB3 LEU 12 far 0 73 0 - 5.6-7.6 HG2 LYS 13 - HB3 LEU 12 far 0 73 0 - 5.6-6.9 HD2 LYS 84 - HB2 LEU 17 far 0 77 0 - 7.9-11.3 HG2 LYS 84 - HB2 LEU 17 far 0 70 0 - 8.6-12.8 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 5 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 50 100 50 99 4.6-5.9 229/3.1=42, ~8078=41...(22) HG LEU 109 - HB2 LEU 17 far 0 87 0 - 6.2-27.9 HB3 LEU 109 - HB2 LEU 17 far 0 67 0 - 7.2-30.2 HB3 LEU 83 - HB2 LEU 17 far 0 64 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 214 from cnoeabs.peaks (0.85, 1.86, 43.12 ppm; 3.00 A): 5 out of 11 assignments used, quality = 1.00: * QD1 LEU 12 + HB3 LEU 12 OK 98 100 100 98 3.0-3.2 3.1=90, 227/1.8=38...(15) QG2 VAL 102 + HB3 LEU 12 OK 88 100 95 93 3.2-3.9 10212/3.1=43, 484=21...(18) QD2 LEU 17 + HB2 LEU 17 OK 87 88 100 98 2.0-2.4 3.1=88, 483/3.0=43...(12) QD1 LEU 17 + HB2 LEU 17 OK 83 86 100 97 2.2-2.9 3.1=88, 475/3.0=33...(10) QG2 VAL 25 + HB3 LEU 12 OK 21 100 25 84 3.8-4.3 227/1.8=34, 228=27...(12) QG1 VAL 103 - HB3 LEU 12 far 4 85 5 - 3.9-6.9 QG2 ILE 11 - HB3 LEU 12 far 0 100 0 - 3.9-4.5 HG LEU 15 - HB2 LEU 17 far 0 88 0 - 4.9-8.5 QD1 LEU 109 - HB2 LEU 17 far 0 88 0 - 5.4-22.5 QD1 LEU 51 - HB3 LEU 12 far 0 99 0 - 6.0-7.4 HB2 LYS 84 - HB2 LEU 17 far 0 87 0 - 9.1-13.6 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 LEU 83 - HB2 LEU 17 far 0 68 0 - 7.0-9.4 QD1 ILE 90 - HB2 LEU 17 far 0 57 0 - 8.7-12.7 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 4 assignments used, quality = 1.00: * H LYS 13 + HB3 LEU 12 OK 100 100 100 100 4.2-4.4 4.5=100 H GLU 101 - HB3 LEU 12 far 0 100 0 - 6.3-7.6 H SER 105 - HB3 LEU 12 far 0 99 0 - 9.7-11.8 H SER 105 - HB2 LEU 17 far 0 85 0 - 9.8-17.0 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 4 assignments used, quality = 1.00: * H LEU 12 + HG LEU 12 OK 100 100 100 100 4.3-4.5 5.3=100 H GLN 27 + HG LEU 36 OK 42 42 100 100 5.0-6.1 9142/2.1=95, 8997/3.0=81...(11) H TRP 16 - HG LEU 109 far 0 96 0 - 9.3-21.7 H TRP 16 - HG LEU 12 far 0 97 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (4.68, 1.53, 26.71 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 12 + HG LEU 12 OK 100 100 100 100 2.8-3.1 3.7=100 HA LEU 36 + HG LEU 36 OK 31 31 100 100 2.8-3.3 3.7=100 HA ASN 108 - HG LEU 109 far 15 99 15 - 4.0-6.8 HA SER 105 - HG LEU 109 far 0 95 0 - 8.2-15.3 HA LEU 12 - HG LEU 36 far 0 48 0 - 8.5-9.4 HA TRP 16 - HG LEU 109 far 0 84 0 - 9.5-22.5 HA SER 105 - HG LEU 12 far 0 96 0 - 9.7-13.2 HA LEU 36 - HG LEU 109 far 0 76 0 - 9.9-29.6 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (1.18, 1.53, 26.71 ppm; 3.81 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.9-3.0 3.0=100 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 - 4.9-6.7 HG2 LYS 13 - HG LEU 12 far 0 73 0 - 5.0-6.3 HG3 LYS 13 - HG LEU 109 far 0 72 0 - 6.3-21.7 HG2 LYS 13 - HG LEU 109 far 0 72 0 - 8.0-22.0 HG2 LYS 13 - HG LEU 36 far 0 29 0 - 8.8-11.9 HG3 LYS 13 - HG LEU 36 far 0 29 0 - 9.0-11.7 HB2 LEU 12 - HG LEU 36 far 0 48 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 220 from cnoeabs.peaks (1.86, 1.53, 26.71 ppm; 3.92 A): 1 out of 12 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 103 - HG LEU 12 far 0 100 0 - 4.9-7.6 HB3 GLU 110 - HG LEU 109 far 0 68 0 - 5.0-8.2 HG3 PRO 35 - HG LEU 109 far 0 60 0 - 5.3-28.5 HB VAL 76 - HG LEU 12 far 0 95 0 - 5.4-6.2 HB2 GLU 110 - HG LEU 109 far 0 79 0 - 5.6-8.5 HB2 GLU 110 - HG LEU 36 far 0 33 0 - 5.9-29.8 HB2 LEU 17 - HG LEU 109 far 0 99 0 - 6.2-27.9 HB3 GLU 110 - HG LEU 36 far 0 27 0 - 6.3-29.9 HG3 PRO 35 - HG LEU 36 far 0 23 0 - 7.9-8.2 HB3 ARG 44 - HG LEU 109 far 0 88 0 - 9.9-34.7 HB VAL 103 - HG LEU 109 far 0 99 0 - 9.9-20.6 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): 2 out of 22 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 QD2 LEU 17 - HG LEU 109 far 10 99 10 - 3.1-24.5 QG2 VAL 102 - HG LEU 12 far 5 100 5 - 3.5-4.4 QD1 LEU 17 - HG LEU 109 far 5 98 5 - 3.3-23.9 QG2 VAL 25 - HG LEU 12 far 0 100 0 - 3.6-4.5 QG1 VAL 103 - HG LEU 12 far 0 85 0 - 4.1-6.7 QD1 LEU 51 - HG LEU 36 far 0 45 0 - 4.8-7.5 QD1 LEU 51 - HG LEU 12 far 0 99 0 - 5.5-6.8 QG2 VAL 25 - HG LEU 36 far 0 48 0 - 5.5-6.3 QG2 ILE 11 - HG LEU 12 far 0 100 0 - 5.6-6.2 QG1 VAL 103 - HG LEU 109 far 0 84 0 - 6.7-17.7 HG LEU 15 - HG LEU 109 far 0 99 0 - 7.0-24.3 QD1 LEU 12 - HG LEU 36 far 0 48 0 - 8.3-9.1 QG2 ILE 11 - HG LEU 109 far 0 99 0 - 8.9-22.0 QG2 VAL 6 - HG LEU 36 far 0 46 0 - 9.0-12.4 QG2 ILE 11 - HG LEU 36 far 0 47 0 - 9.2-10.2 QD1 LEU 51 - HG LEU 109 far 0 98 0 - 9.3-22.9 QG1 VAL 103 - HG LEU 36 far 0 35 0 - 9.3-12.2 QD1 LEU 109 - HG LEU 12 far 0 100 0 - 9.5-20.2 QG1 VAL 6 - HG LEU 36 far 0 48 0 - 9.6-13.9 HG LEU 15 - HG LEU 12 far 0 100 0 - 9.8-11.5 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 2.6-3.2 6114=100, 6111/3.7=63...(11) H SER 105 - HG LEU 12 far 0 99 0 - 8.1-11.8 H GLU 101 - HG LEU 12 far 0 100 0 - 8.2-9.5 H LYS 13 - HG LEU 36 far 0 48 0 - 9.0-9.9 H SER 105 - HG LEU 109 far 0 98 0 - 9.0-15.7 H LYS 13 - HG LEU 109 far 0 100 0 - 9.3-22.1 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 = 0.95: H LEU 12 + QG2 VAL 25 OK 91 99 100 92 4.1-4.5 3.0/226=35, 6103/227=30...(10) * H LEU 12 + QD1 LEU 12 OK 40 100 40 99 4.5-4.6 6107/2.1=61, 6103/3.1=61...(7) H GLN 27 - QG2 VAL 25 far 0 92 0 - 6.3-6.8 H LEU 12 - QD1 LEU 51 far 0 94 0 - 6.8-8.3 H GLN 27 - QD1 LEU 51 far 0 86 0 - 7.4-9.3 H GLN 27 - QD1 LEU 12 far 0 95 0 - 8.6-9.1 H TRP 16 - QD1 LEU 12 far 0 97 0 - 9.2-10.0 Violated in 20 structures by 0.27 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 91 100 100 91 2.4-2.9 198=46, 3.0/227=25...(12) HA LEU 12 + QG2 VAL 25 OK 89 99 100 91 2.0-2.6 198=46, 10292/3.2=32...(9) HA LEU 12 - QD1 LEU 51 far 0 94 0 - 4.5-5.9 HA LEU 36 - QD1 LEU 51 far 0 67 0 - 7.1-9.2 HA LEU 36 - QG2 VAL 25 far 0 74 0 - 7.3-8.1 HA TRP 16 - QD1 LEU 12 far 0 85 0 - 9.6-10.3 HA SER 105 - QD1 LEU 12 far 0 96 0 - 9.8-13.0 HA LEU 36 - QD1 LEU 12 far 0 77 0 - 9.9-10.6 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 = 0.99: * HB2 LEU 12 + QD1 LEU 12 OK 93 100 100 93 1.9-2.2 3.1=77, 3.0/226=22...(18) HB2 LEU 12 + QG2 VAL 25 OK 81 99 100 82 2.4-3.0 206=33, 3.0/226=21...(15) HB2 LEU 12 - QD1 LEU 51 far 0 94 0 - 4.5-6.2 HG3 LYS 13 - QG2 VAL 25 far 0 70 0 - 4.7-7.4 HG2 LYS 13 - QD1 LEU 12 far 0 73 0 - 4.9-6.9 HG2 LYS 13 - QG2 VAL 25 far 0 70 0 - 4.9-7.1 HG3 LYS 13 - QD1 LEU 12 far 0 73 0 - 5.0-7.0 QD1 LEU 36 - QD1 LEU 51 far 0 66 0 - 5.5-7.8 HD3 LYS 52 - QD1 LEU 51 far 0 78 0 - 5.8-7.1 QD1 LEU 36 - QG2 VAL 25 far 0 72 0 - 6.0-6.7 HG2 LYS 13 - QD1 LEU 51 far 0 64 0 - 6.5-8.9 HG3 LYS 13 - QD1 LEU 51 far 0 64 0 - 6.7-9.2 HD3 LYS 52 - QG2 VAL 25 far 0 85 0 - 7.8-9.0 HD3 LYS 52 - QD1 LEU 12 far 0 88 0 - 8.1-9.9 QD1 LEU 36 - QD1 LEU 12 far 0 75 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (1.86, 0.85, 23.88 ppm; 3.29 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LEU 12 + QD1 LEU 12 OK 100 100 100 100 3.0-3.2 3.1=100 HB3 LEU 12 + QG2 VAL 25 OK 55 99 65 85 3.8-4.3 1.8/227=38, 3.0/226=29...(13) HB VAL 76 - QD1 LEU 12 far 9 95 10 - 4.1-5.3 HB VAL 103 - QD1 LEU 12 far 0 100 0 - 6.0-8.3 HB3 LEU 12 - QD1 LEU 51 far 0 94 0 - 6.0-7.4 HB VAL 103 - QG2 VAL 25 far 0 98 0 - 6.2-9.4 HG3 GLU 56 - QD1 LEU 51 far 0 62 0 - 6.4-10.2 HB VAL 76 - QG2 VAL 25 far 0 92 0 - 7.6-8.2 HB VAL 76 - QD1 LEU 51 far 0 86 0 - 7.7-9.6 HB3 GLU 56 - QD1 LEU 51 far 0 67 0 - 7.9-10.1 HG3 GLU 56 - QG2 VAL 25 far 0 68 0 - 8.5-10.0 HB VAL 103 - QD1 LEU 51 far 0 93 0 - 8.6-12.0 HB2 GLU 110 - QD1 LEU 51 far 0 71 0 - 8.9-24.0 HB2 GLU 110 - QG2 VAL 25 far 0 77 0 - 9.0-21.6 HB3 GLU 110 - QD1 LEU 51 far 0 60 0 - 9.1-23.8 HB3 GLU 110 - QG2 VAL 25 far 0 66 0 - 9.9-21.4 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 14 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 94 100 100 94 1.8-2.5 8492=29, 2.1/8069=28...(28) QB ALA 73 - QG2 VAL 25 far 0 99 0 - 3.6-4.3 HG LEU 12 - QG2 VAL 25 far 0 99 0 - 3.6-4.5 QB ALA 73 - QD1 LEU 51 far 0 94 0 - 3.9-5.1 HG LEU 36 - QD1 LEU 51 far 0 53 0 - 4.8-7.5 HG LEU 12 - QD1 LEU 51 far 0 94 0 - 5.5-6.8 HG LEU 36 - QG2 VAL 25 far 0 59 0 - 5.5-6.3 HB3 LYS 58 - QD1 LEU 51 far 0 75 0 - 7.4-11.3 HG LEU 36 - QD1 LEU 12 far 0 61 0 - 8.3-9.1 HB3 LYS 58 - QG2 VAL 25 far 0 82 0 - 8.6-10.3 HB3 LEU 109 - QD1 LEU 51 far 0 72 0 - 8.7-23.0 HG LEU 109 - QD1 LEU 51 far 0 93 0 - 9.3-22.9 HB3 LEU 109 - QG2 VAL 25 far 0 79 0 - 9.5-22.4 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 3 assignments used, quality = 1.00: * QD2 LEU 12 + QD1 LEU 12 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 12 - QG2 VAL 25 far 0 99 0 - 4.0-4.5 QD2 LEU 12 - QD1 LEU 51 far 0 94 0 - 5.2-6.5 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 8 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=39...(15) H LYS 13 + QG2 VAL 25 OK 89 99 100 90 3.5-3.9 6115=38, 10800/3.2=32...(10) H LYS 13 - QD1 LEU 51 far 0 94 0 - 5.2-6.1 H GLU 101 - QD1 LEU 12 far 0 100 0 - 7.9-8.8 H SER 105 - QD1 LEU 12 far 0 99 0 - 8.5-11.9 H TRP 80 - QD1 LEU 12 far 0 79 0 - 9.0-10.0 H GLU 101 - QG2 VAL 25 far 0 99 0 - 9.3-10.4 H SER 105 - QG2 VAL 25 far 0 96 0 - 9.8-13.7 Violated in 13 structures by 0.07 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, 6103/3.1=80...(9) H TRP 16 - QD2 LEU 12 far 0 97 0 - 8.2-9.5 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 3.9-4.0 3.8=100 HA TRP 16 - QD2 LEU 12 far 0 85 0 - 8.6-9.6 HA SER 105 - QD2 LEU 12 far 0 96 0 - 9.3-11.5 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 5 assignments used, quality = 1.00: * HB2 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.6-2.8 3.1=100 HG2 LYS 13 - QD2 LEU 12 far 0 73 0 - 5.9-6.9 HG3 LYS 13 - QD2 LEU 12 far 0 73 0 - 6.0-7.4 HB2 LYS 98 - QD2 LEU 12 far 0 70 0 - 7.6-10.0 HD3 LYS 52 - QD2 LEU 12 far 0 88 0 - 9.8-12.0 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 3.1-3.9 2.1/8072=66, 9952=55...(10) HB VAL 103 - QD2 LEU 12 far 0 100 0 - 4.9-7.4 HB3 GLN 96 - QD2 LEU 12 far 0 99 0 - 9.7-12.0 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 2.3-3.6 2.1/8078=53...(25) 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 10 assignments used, quality = 1.00: * QD1 LEU 12 + QD2 LEU 12 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 102 + QD2 LEU 12 OK 95 100 100 95 1.8-2.0 10212=51, 2.1/8073=29...(27) QG2 VAL 25 - QD2 LEU 12 far 0 100 0 - 4.0-4.5 QG1 VAL 103 - QD2 LEU 12 far 0 85 0 - 4.2-6.4 QG2 ILE 11 - QD2 LEU 12 far 0 100 0 - 4.9-5.5 QD1 LEU 51 - QD2 LEU 12 far 0 99 0 - 5.2-6.5 HD2 LYS 98 - QD2 LEU 12 far 0 91 0 - 7.5-9.7 QD1 LEU 109 - QD2 LEU 12 far 0 100 0 - 9.3-17.3 QD1 LEU 17 - QD2 LEU 12 far 0 99 0 - 9.4-10.8 HG LEU 15 - QD2 LEU 12 far 0 100 0 - 9.5-10.6 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 4.2-4.6 6116=100, 6114/2.1=87...(10) H GLU 101 - QD2 LEU 12 far 0 100 0 - 5.4-6.3 H SER 105 - QD2 LEU 12 far 0 99 0 - 7.7-10.3 H TRP 80 - QD2 LEU 12 far 0 79 0 - 7.9-8.7 Violated in 12 structures by 0.05 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 76 99 90 86 4.8-9.8 10248/3.6=75...(5) H GLU 101 - HA LYS 13 far 0 100 0 - 8.9-10.1 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 2.5-3.0 3.9=100 HG3 LYS 13 + HA LYS 13 OK 100 100 100 100 2.7-3.9 3.9=100 HB VAL 14 + HA LYS 13 OK 84 84 100 100 4.1-4.7 2.1/8813=99, 4.0/6129=94...(4) HB2 LEU 12 + HA LYS 13 OK 73 73 100 100 5.8-5.9 ~6111=72, ~200=71...(13) HG LEU 51 - HA LYS 13 far 0 61 0 - 8.8-11.6 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 2.5-3.0 3.9=100 * HG3 LYS 13 + HA LYS 13 OK 100 100 100 100 2.7-3.9 3.9=100 HB VAL 14 + HA LYS 13 OK 84 84 100 100 4.1-4.7 2.1/8813=99, 4.0/6129=94...(4) HB2 LEU 12 + HA LYS 13 OK 73 73 100 100 5.8-5.9 ~6111=72, ~200=71...(13) HG LEU 51 - HA LYS 13 far 0 61 0 - 8.8-11.6 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 2.1-2.3 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): 1 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.3-2.7 4.0=100 H SER 105 - HB2 LYS 13 far 0 99 0 - 5.7-12.6 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 3.0-3.0 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 - 5.7-6.5 HG LEU 36 - HB2 LYS 13 far 0 70 0 - 9.4-10.4 HG13 ILE 77 - HB2 LYS 13 far 0 82 0 - 9.6-11.2 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 2.3-3.0 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 - 5.9-6.7 HB2 LEU 12 - HB2 LYS 13 far 0 73 0 - 6.5-6.9 HG LEU 51 - HB2 LYS 13 far 0 61 0 - 7.4-10.4 QD1 LEU 36 - HB2 LYS 13 far 0 100 0 - 9.4-10.3 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 2.3-3.0 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 - 5.9-6.7 HB2 LEU 12 - HB2 LYS 13 far 0 73 0 - 6.5-6.9 HG LEU 51 - HB2 LYS 13 far 0 61 0 - 7.4-10.4 QD1 LEU 36 - HB2 LYS 13 far 0 100 0 - 9.4-10.3 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 3.6-3.8 4.0=100 H SER 105 + HB3 LYS 13 OK 22 99 40 56 3.9-11.1 10248/4.6=32...(5) 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 2.4-2.6 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 1 assignment used, quality = 1.00: * HB2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 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 5 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 2.3-3.0 3.0=100 HB VAL 14 - HB3 LYS 13 far 0 84 0 - 5.3-6.1 HB2 LEU 12 - HB3 LYS 13 far 0 73 0 - 7.5-7.7 HG LEU 51 - HB3 LYS 13 far 0 61 0 - 9.0-12.0 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 5 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 2.3-3.0 3.0=100 HB VAL 14 - HB3 LYS 13 far 0 84 0 - 5.3-6.1 HB2 LEU 12 - HB3 LYS 13 far 0 73 0 - 7.5-7.7 HG LEU 51 - HB3 LYS 13 far 0 61 0 - 9.0-12.0 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 2.2-3.9 3.8=100 HD3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.9-3.7 3.8=100 HB2 LEU 109 - HB3 LYS 13 far 0 100 0 - 6.4-22.3 HB3 LEU 51 - HB3 LYS 13 far 0 100 0 - 9.4-12.3 HB2 LEU 36 - HB3 LYS 13 far 0 92 0 - 9.8-11.6 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 2.2-3.9 3.8=100 * HD3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.9-3.7 3.8=100 HB2 LEU 109 - HB3 LYS 13 far 0 100 0 - 6.4-22.3 HB3 LEU 51 - HB3 LYS 13 far 0 100 0 - 9.4-12.3 HB2 LEU 36 - HB3 LYS 13 far 0 92 0 - 9.8-11.6 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 1 assignment used, quality = 1.00: * HE2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.8-4.2 4.9=100 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 2.6-3.7 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 2.3-4.4 6118/3.0=51, 4.9=43...(20) H LYS 13 + HG3 LYS 13 OK 98 100 100 98 2.4-4.4 6118/3.0=51, 4.9=43...(20) H SER 105 - HG2 LYS 13 far 5 99 5 - 4.4-12.3 H SER 105 - HG3 LYS 13 far 5 99 5 - 4.4-12.8 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 2.5-3.0 3.9=91, 6129/5.0=34...(23) HA LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.7-3.9 3.9=91, 6129/5.0=34...(22) 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 4 assignments used, quality = 1.00: HB2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HB2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 28 - HG2 LYS 13 far 0 61 0 - 8.4-10.7 HG12 ILE 28 - HG3 LYS 13 far 0 61 0 - 9.0-11.1 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 2.3-3.0 3.0=100 HB ILE 11 + HG2 LYS 13 OK 37 75 75 66 3.5-5.2 3.2/8803=34, 8757=9...(13) HB ILE 11 - HG3 LYS 13 poor 15 75 20 - 3.7-5.6 HG LEU 36 - HG2 LYS 13 far 0 70 0 - 8.8-11.9 HG LEU 36 - HG3 LYS 13 far 0 70 0 - 9.0-11.7 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 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 6.0-23.1 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 7.4-10.3 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 7.5-10.9 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.6-23.1 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 8.6-12.5 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.7-12.3 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 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 6.0-23.1 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 7.4-10.3 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 7.5-10.9 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.6-23.1 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 8.6-12.5 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.7-12.3 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 2.4-4.0 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 - 9.2-12.7 HG3 GLN 72 - HG3 LYS 13 far 0 61 0 - 9.9-13.0 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 + HG3 LYS 13 OK 100 100 100 100 2.1-3.5 3.9=100 * HE3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.1-3.7 3.9=100 HB3 TYR 39 - HG3 LYS 13 far 0 85 0 - 5.8-9.6 HB3 TYR 39 - HG2 LYS 13 far 0 85 0 - 7.0-9.6 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 + HG2 LYS 13 OK 100 100 100 100 3.9-5.0 5.0=100 H VAL 14 + HG3 LYS 13 OK 100 100 100 100 4.0-5.7 5.0=100 H ILE 28 - HG2 LYS 13 far 0 85 0 - 8.7-10.8 H ILE 28 - HG3 LYS 13 far 0 85 0 - 8.9-11.1 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 2.3-4.4 6118/3.0=51, 4.9=43...(20) * H LYS 13 + HG3 LYS 13 OK 98 100 100 98 2.4-4.4 6118/3.0=51, 4.9=43...(20) H SER 105 - HG2 LYS 13 far 5 99 5 - 4.4-12.3 H SER 105 - HG3 LYS 13 far 5 99 5 - 4.4-12.8 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 2.5-3.0 3.9=91, 6129/5.0=34...(23) * HA LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.7-3.9 3.9=91, 6129/5.0=34...(22) 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 4 assignments used, quality = 1.00: * HB2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 28 - HG2 LYS 13 far 0 61 0 - 8.4-10.7 HG12 ILE 28 - HG3 LYS 13 far 0 61 0 - 9.0-11.1 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 2.3-3.0 3.0=100 HB ILE 11 + HG2 LYS 13 OK 37 75 75 66 3.5-5.2 3.2/8803=34, 8757=9...(13) HB ILE 11 - HG3 LYS 13 poor 15 75 20 - 3.7-5.6 HG LEU 36 - HG2 LYS 13 far 0 70 0 - 8.8-11.9 HG LEU 36 - HG3 LYS 13 far 0 70 0 - 9.0-11.7 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 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 6.0-23.1 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 7.4-10.3 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 7.5-10.9 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.6-23.1 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 8.6-12.5 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.7-12.3 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 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 * HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 6.0-23.1 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 7.4-10.3 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 7.5-10.9 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.6-23.1 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 8.6-12.5 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.7-12.3 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 2.4-4.0 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 - 9.2-12.7 HG3 GLN 72 - HG3 LYS 13 far 0 61 0 - 9.9-13.0 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 + HG3 LYS 13 OK 100 100 100 100 2.1-3.5 3.9=100 HE3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.1-3.7 3.9=100 HB3 TYR 39 - HG3 LYS 13 far 0 85 0 - 5.8-9.6 HB3 TYR 39 - HG2 LYS 13 far 0 85 0 - 7.0-9.6 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 + HG2 LYS 13 OK 100 100 100 100 3.9-5.0 5.0=100 * H VAL 14 + HG3 LYS 13 OK 100 100 100 100 4.0-5.7 5.0=100 H ILE 28 - HG2 LYS 13 far 0 85 0 - 8.7-10.8 H ILE 28 - HG3 LYS 13 far 0 85 0 - 8.9-11.1 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 2.2-5.0 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, 2.9/6123=41...(23) 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 100 100 100 100 3.4-3.7 3.8=86, 320/3.0=37...(18) HB2 LYS 13 + HD3 LYS 13 OK 99 100 100 99 2.2-4.2 3.8=86, 320/3.0=37...(18) HG12 ILE 28 - HD2 LYS 13 far 0 61 0 - 8.5-11.0 HG12 ILE 28 - HD3 LYS 13 far 0 61 0 - 8.6-11.3 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 6 assignments used, quality = 1.00: * HB3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.9 3.8=86, 321/3.0=46...(20) HB3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.9-3.7 3.8=86, 321/3.0=46...(20) HB ILE 11 + HD3 LYS 13 OK 30 75 60 66 3.8-6.3 ~8803=18, 3.2/8804=17...(13) HB ILE 11 - HD2 LYS 13 far 0 75 0 - 4.5-5.6 HG LEU 36 - HD2 LYS 13 far 0 70 0 - 8.1-12.3 HG LEU 36 - HD3 LYS 13 far 0 70 0 - 8.5-11.2 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 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 6.1-9.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.9-8.7 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.1-8.5 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 7.2-8.0 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 7.9-11.3 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.2-10.3 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 9.8-13.0 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.9-13.1 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 * HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 6.1-9.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.9-8.7 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.1-8.5 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 7.2-8.0 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 7.9-11.3 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.2-10.3 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 9.8-13.0 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.9-13.1 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 2 assignments used, quality = 1.00: * HE2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-2.9 3.0=100 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 2.5-2.9 3.0=100 HE3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 TYR 39 - HD3 LYS 13 far 0 85 0 - 5.4-10.7 HB3 TYR 39 - HD2 LYS 13 far 0 85 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (8.85, 1.48, 28.30 ppm; 5.83 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 13 + HD3 LYS 13 OK 100 100 100 100 3.9-4.9 5.8=100 H LYS 13 + HD2 LYS 13 OK 100 100 100 100 4.0-5.1 5.8=100 H SER 105 + HD2 LYS 13 OK 32 99 55 59 3.5-10.5 241/5.4=22...(4) H SER 105 - HD3 LYS 13 poor 12 99 25 49 4.8-11.2 241/5.4=22, 263/3.8=16...(4) 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 2.2-5.0 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, 2.9/6123=41...(23) 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 100 100 100 100 3.4-3.7 3.8=86, 320/3.0=37...(18) * HB2 LYS 13 + HD3 LYS 13 OK 99 100 100 99 2.2-4.2 3.8=86, 320/3.0=37...(18) HG12 ILE 28 - HD2 LYS 13 far 0 61 0 - 8.5-11.0 HG12 ILE 28 - HD3 LYS 13 far 0 61 0 - 8.6-11.3 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 6 assignments used, quality = 1.00: HB3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.9 3.8=86, 321/3.0=46...(20) * HB3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.9-3.7 3.8=86, 321/3.0=46...(20) HB ILE 11 + HD3 LYS 13 OK 30 75 60 66 3.8-6.3 ~8803=18, 3.2/8804=17...(13) HB ILE 11 - HD2 LYS 13 far 0 75 0 - 4.5-5.6 HG LEU 36 - HD2 LYS 13 far 0 70 0 - 8.1-12.3 HG LEU 36 - HD3 LYS 13 far 0 70 0 - 8.5-11.2 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 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 6.1-9.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.9-8.7 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.1-8.5 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 7.2-8.0 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 7.9-11.3 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.2-10.3 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 9.8-13.0 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.9-13.1 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 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-2.9 3.0=100 * HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 6.1-9.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.9-8.7 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.1-8.5 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 7.2-8.0 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 7.9-11.3 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.2-10.3 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 9.8-13.0 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.9-13.1 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 2 assignments used, quality = 1.00: HE2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-2.9 3.0=100 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 2.5-2.9 3.0=100 * HE3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 TYR 39 - HD3 LYS 13 far 0 85 0 - 5.4-10.7 HB3 TYR 39 - HD2 LYS 13 far 0 85 0 - 7.1-10.3 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 2 assignments used, quality = 1.00: * HB2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.8-4.7 1.8/321=90, 4.9=87...(15) HG12 ILE 28 - HE2 LYS 13 far 0 61 0 - 10.0-12.3 Violated in 4 structures by 0.01 A. Peak 321 from cnoeabs.peaks (1.60, 2.60, 41.15 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.8-4.2 1.8/320=62, 4.9=60...(15) HB ILE 11 - HE2 LYS 13 far 0 75 0 - 5.8-7.5 HG LEU 36 - HE2 LYS 13 far 0 70 0 - 9.7-12.9 Violated in 1 structures by 0.00 A. Peak 322 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.9-4.2 3.9=91, 3.0/321=52...(15) HG3 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.4-4.0 3.9=91, 3.0/321=52...(14) HB VAL 14 - HE2 LYS 13 far 0 84 0 - 7.3-9.8 QD1 LEU 36 - HE2 LYS 13 far 0 100 0 - 8.9-11.9 HB2 LEU 12 - HE2 LYS 13 far 0 73 0 - 9.2-10.1 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 5 assignments used, quality = 1.00: HG2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.9-4.2 3.9=91, 3.0/321=52...(15) * HG3 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.4-4.0 3.9=91, 3.0/321=52...(14) HB VAL 14 - HE2 LYS 13 far 0 84 0 - 7.3-9.8 QD1 LEU 36 - HE2 LYS 13 far 0 100 0 - 8.9-11.9 HB2 LEU 12 - HE2 LYS 13 far 0 73 0 - 9.2-10.1 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 4 assignments used, quality = 1.00: * HD2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LEU 109 - HE2 LYS 13 far 0 100 0 - 6.7-22.5 HB2 LEU 36 - HE2 LYS 13 far 0 92 0 - 8.0-11.6 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 4 assignments used, quality = 1.00: HD2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LEU 109 - HE2 LYS 13 far 0 100 0 - 6.7-22.5 HB2 LEU 36 - HE2 LYS 13 far 0 92 0 - 8.0-11.6 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 - 4.2-10.0 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 5 assignments used, quality = 1.00: * HB2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 3.1-4.3 4.9=100 HG2 ARG 66 + HB2 ASP 65 OK 63 69 95 96 5.4-7.0 6861/4.6=78...(3) HB ILE 61 + HB2 ASP 65 OK 41 45 90 100 4.9-7.6 ~8373=94, ~8284=85...(6) HG12 ILE 28 - HB2 ASP 65 far 0 41 0 - 7.5-9.4 HG2 LYS 58 - HB2 ASP 65 far 0 57 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (1.60, 2.48, 41.15 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.0-3.9 321/1.8=80, 4.9=65...(15) QB ALA 62 + HB2 ASP 65 OK 61 61 100 100 3.0-3.7 9652=82, 8390/1.8=77...(10) HB2 ARG 66 - HB2 ASP 65 poor 19 74 25 - 4.6-7.0 HB2 LEU 55 - HB2 ASP 65 far 4 77 5 - 5.2-7.4 HB ILE 11 - HE3 LYS 13 far 0 75 0 - 5.6-7.3 HG13 ILE 67 - HB2 ASP 65 far 0 78 0 - 7.0-7.5 HB ILE 28 - HB2 ASP 65 far 0 66 0 - 7.5-8.2 HD2 LYS 58 - HB2 ASP 65 far 0 65 0 - 8.5-10.7 HG LEU 36 - HB2 ASP 65 far 0 47 0 - 8.7-10.1 HG LEU 36 - HE3 LYS 13 far 0 70 0 - 9.4-12.3 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 10 assignments used, quality = 1.00: HG3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.1-3.5 3.9=100 * HG2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.1-3.7 3.9=100 HG3 ARG 66 - HB2 ASP 65 far 0 69 0 - 5.4-7.8 HB VAL 14 - HE3 LYS 13 far 0 84 0 - 6.7-8.8 QD1 LEU 36 - HB2 ASP 65 far 0 78 0 - 7.0-8.3 QG2 THR 5 - HB2 ASP 65 far 0 71 0 - 8.4-13.2 QD1 LEU 36 - HE3 LYS 13 far 0 100 0 - 8.8-11.6 HG LEU 51 - HB2 ASP 65 far 0 41 0 - 8.9-11.4 HB2 LEU 12 - HE3 LYS 13 far 0 73 0 - 8.9-9.5 HB2 LEU 12 - HB2 ASP 65 far 0 50 0 - 9.3-10.6 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 10 assignments used, quality = 1.00: * HG3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.1-3.5 3.9=100 HG2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.1-3.7 3.9=100 HG3 ARG 66 - HB2 ASP 65 far 0 69 0 - 5.4-7.8 HB VAL 14 - HE3 LYS 13 far 0 84 0 - 6.7-8.8 QD1 LEU 36 - HB2 ASP 65 far 0 78 0 - 7.0-8.3 QG2 THR 5 - HB2 ASP 65 far 0 71 0 - 8.4-13.2 QD1 LEU 36 - HE3 LYS 13 far 0 100 0 - 8.8-11.6 HG LEU 51 - HB2 ASP 65 far 0 41 0 - 8.9-11.4 HB2 LEU 12 - HE3 LYS 13 far 0 73 0 - 8.9-9.5 HB2 LEU 12 - HB2 ASP 65 far 0 50 0 - 9.3-10.6 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 6 assignments used, quality = 1.00: * HD2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 109 - HE3 LYS 13 far 0 100 0 - 5.6-22.0 HB2 LEU 36 - HE3 LYS 13 far 0 92 0 - 7.8-11.4 HG3 LYS 58 - HB2 ASP 65 far 0 74 0 - 7.8-10.9 HB2 LEU 36 - HB2 ASP 65 far 0 66 0 - 8.6-9.8 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 6 assignments used, quality = 1.00: HD2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.5-2.9 3.0=100 * HD3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 109 - HE3 LYS 13 far 0 100 0 - 5.6-22.0 HB2 LEU 36 - HE3 LYS 13 far 0 92 0 - 7.8-11.4 HG3 LYS 58 - HB2 ASP 65 far 0 74 0 - 7.8-10.9 HB2 LEU 36 - HB2 ASP 65 far 0 66 0 - 8.6-9.8 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 far 0 85 0 - 6.4-7.5 HG12 ILE 77 - HA VAL 14 far 0 100 0 - 6.5-8.2 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 2.4-2.7 3.2=100 QG1 VAL 76 + HA VAL 14 OK 100 100 100 100 4.0-4.9 10930/3.0=100, ~10854=82...(17) HB2 LEU 15 + HA VAL 14 OK 77 99 100 78 4.0-4.7 6150/3.6=39, ~382=32...(6) QG1 VAL 25 - HA VAL 14 far 0 82 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 345 from cnoeabs.peaks (8.89, 5.36, 59.20 ppm; 4.14 A): 2 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 78 82 100 94 3.3-4.0 10317=67, 6294/10770=49...(9) H SER 105 - HA VAL 14 far 0 79 0 - 5.3-11.2 H TRP 80 - HA VAL 14 far 0 99 0 - 9.2-10.4 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 - 7.4-9.2 QD2 LEU 51 - HB VAL 14 far 0 85 0 - 7.6-9.0 HG3 LYS 98 - HB VAL 14 far 0 82 0 - 8.3-12.1 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 100 100 100 100 2.8-3.7 10930=94, ~10854=51...(17) HB2 LEU 15 - HB VAL 14 far 0 99 0 - 5.9-6.7 QG1 VAL 25 - HB VAL 14 far 0 82 0 - 9.5-10.4 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 = 0.97: * H VAL 14 + QG2 VAL 14 OK 97 100 100 97 2.5-3.6 4.0=86, 6129/8813=42...(7) 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 - 8.1-9.1 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 - 5.5-6.6 HG3 LYS 13 - QG2 VAL 14 far 0 84 0 - 5.8-6.9 HB2 LYS 98 - QG2 VAL 14 far 0 87 0 - 7.0-9.4 HB2 LEU 51 - QG2 VAL 14 far 0 93 0 - 7.1-8.6 HD3 LYS 98 - QG2 VAL 14 far 0 99 0 - 7.3-10.4 HG LEU 51 - QG2 VAL 14 far 0 98 0 - 7.5-9.2 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 93 100 100 93 1.8-2.5 2.1/10854=46...(21) HB2 LEU 15 - QG2 VAL 14 far 0 99 0 - 5.6-6.3 QG1 VAL 25 - QG2 VAL 14 far 0 82 0 - 7.0-7.7 QG2 THR 74 - QG2 VAL 14 far 0 97 0 - 7.6-8.3 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 3.5-4.0 4.2=67, 363/2.1=66...(9) H ALA 24 + QG2 VAL 14 OK 77 82 100 93 3.0-4.2 3.6/8084=42...(13) H SER 105 - QG2 VAL 14 far 0 79 0 - 5.6-8.9 H TRP 80 - QG2 VAL 14 far 0 99 0 - 5.9-7.1 H GLU 101 - QG2 VAL 14 far 0 59 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (8.54, 0.95, 22.15 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 14 + QG1 VAL 14 OK 100 100 100 100 3.5-3.9 4.0=100 H ILE 28 - QG1 VAL 25 poor 16 37 60 72 5.2-5.7 8734/8756=36...(7) H GLU 56 - QG1 VAL 25 far 0 51 0 - 6.8-7.5 H ILE 67 - QG1 VAL 25 far 0 50 0 - 7.3-7.7 H SER 9 - QG1 VAL 25 far 0 26 0 - 7.8-8.4 H VAL 14 - QG1 VAL 25 far 0 51 0 - 8.2-8.9 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 2.4-2.7 3.2=100 HG1 THR 37 + QG1 VAL 25 OK 30 50 90 66 3.0-5.0 8959/4.0=27, 8782/2.1=21...(9) HA VAL 14 - QG1 VAL 25 far 0 51 0 - 8.7-9.3 HG1 THR 37 - QG1 VAL 14 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (1.12, 0.95, 22.15 ppm; 3.30 A): 1 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 poor 12 36 35 - 3.9-4.7 HG LEU 51 - QG1 VAL 25 far 5 47 10 - 4.1-5.7 HG3 LYS 13 - QG1 VAL 25 far 0 36 0 - 4.9-7.7 HB2 LEU 51 - QG1 VAL 25 far 0 43 0 - 5.0-6.8 HG2 LYS 13 - QG1 VAL 25 far 0 36 0 - 5.1-7.4 HG3 ARG 66 - QG1 VAL 25 far 0 49 0 - 5.6-7.9 QG2 THR 8 - QG1 VAL 25 far 0 24 0 - 6.0-6.7 HB2 LYS 98 - QG1 VAL 14 far 0 87 0 - 6.6-8.8 HG3 LYS 13 - QG1 VAL 14 far 0 84 0 - 7.0-8.1 HG2 LYS 13 - QG1 VAL 14 far 0 84 0 - 7.1-7.7 HD3 LYS 98 - QG1 VAL 14 far 0 99 0 - 7.3-10.2 HD3 LYS 52 - QG2 THR 74 far 0 30 0 - 7.7-9.9 HB2 LEU 51 - QG1 VAL 14 far 0 93 0 - 8.6-10.6 HB2 LEU 51 - QG2 THR 74 far 0 45 0 - 8.9-10.9 HG LEU 51 - QG2 THR 74 far 0 50 0 - 8.9-10.7 HG LEU 51 - QG1 VAL 14 far 0 98 0 - 9.2-11.3 HD3 LYS 52 - QG1 VAL 25 far 0 28 0 - 9.4-10.1 HD3 LYS 98 - QG2 THR 74 far 0 52 0 - 9.4-12.1 HB VAL 14 - QG1 VAL 25 far 0 51 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.50, 0.95, 22.15 ppm; 3.03 A): 1 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 far 6 37 15 - 3.5-4.6 HG12 ILE 77 - QG1 VAL 14 far 0 100 0 - 5.0-6.5 HG12 ILE 77 - QG2 THR 74 far 0 54 0 - 6.4-7.0 QD2 LEU 51 - QG1 VAL 14 far 0 85 0 - 6.6-7.8 QD2 LEU 51 - QG2 THR 74 far 0 40 0 - 6.7-7.4 HG3 LYS 98 - QG1 VAL 14 far 0 82 0 - 6.8-10.1 QG2 VAL 14 - QG1 VAL 25 far 0 51 0 - 7.0-7.7 QG2 VAL 14 - QG2 THR 74 far 0 54 0 - 7.6-8.3 HB2 LYS 52 - QG1 VAL 25 far 0 34 0 - 7.6-9.0 HB2 LYS 52 - QG2 THR 74 far 0 36 0 - 8.3-11.2 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): 1 out of 7 assignments used, quality = 0.96: * H LEU 15 + QG1 VAL 14 OK 96 100 100 96 2.2-2.8 4.2=73, 357/2.1=40...(10) H SER 105 - QG1 VAL 14 far 12 79 15 - 4.2-8.0 H ALA 24 - QG1 VAL 14 far 0 82 0 - 4.8-5.9 H TRP 80 - QG1 VAL 14 far 0 99 0 - 5.4-6.6 H ALA 24 - QG1 VAL 25 far 0 36 0 - 6.2-6.4 H TRP 80 - QG2 THR 74 far 0 51 0 - 7.1-8.3 H GLU 101 - QG1 VAL 14 far 0 59 0 - 8.3-9.5 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 2.3-3.0 2.9=100 QG1 VAL 14 + HA LEU 15 OK 80 99 100 81 3.4-3.8 363/3.0=57, 382/2.9=23...(7) QG1 VAL 76 - HA LEU 15 far 0 96 0 - 6.1-7.0 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 2.4-3.0 2.9=100 HG13 ILE 23 - HA LEU 15 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 368 from cnoeabs.peaks (0.84, 4.96, 52.71 ppm; 4.62 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 15 + HA LEU 15 OK 100 100 100 100 2.2-3.7 4.3=100 QD1 LEU 17 - HA LEU 15 poor 20 100 20 - 4.9-6.9 QD1 LEU 109 - HA LEU 15 far 0 100 0 - 5.7-17.1 QD2 LEU 17 - HA LEU 15 far 0 100 0 - 5.7-7.6 QG1 VAL 103 - HA LEU 15 far 0 77 0 - 5.9-9.9 QG2 ILE 23 - HA LEU 15 far 0 61 0 - 5.9-6.6 QG2 VAL 102 - HA LEU 15 far 0 100 0 - 8.2-9.5 QD1 LEU 12 - HA LEU 15 far 0 100 0 - 8.3-9.1 QD1 LEU 51 - HA LEU 15 far 0 96 0 - 9.7-12.3 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 84 99 85 100 4.4-5.4 8128/2.9=74, 8127/2.9=73...(12) 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 2.0-3.6 405=100, 404/3.0=47...(9) QD2 LEU 51 - HA LEU 15 far 0 65 0 - 9.9-11.1 Violated in 1 structures by 0.00 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 - 8.7-11.9 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 2.3-3.0 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 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (0.84, 0.96, 41.65 ppm; 4.00 A): 2 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 QD1 LEU 17 + HB2 LEU 15 OK 40 100 40 99 4.0-5.9 8126/8127=65...(18) QD1 LEU 109 - HB2 LEU 15 far 5 100 5 - 4.0-18.6 QG2 ILE 23 - HB2 LEU 15 far 0 61 0 - 5.2-6.5 QD2 LEU 17 - HB2 LEU 15 far 0 100 0 - 5.7-7.2 QG1 VAL 103 - HB2 LEU 15 far 0 77 0 - 6.5-11.2 QD1 LEU 12 - HB2 LEU 15 far 0 100 0 - 7.8-9.0 QD1 LEU 51 - HB2 LEU 15 far 0 96 0 - 8.4-11.3 QG2 VAL 102 - HB2 LEU 15 far 0 100 0 - 9.2-10.5 QG2 VAL 25 - HB2 LEU 15 far 0 100 0 - 9.4-10.6 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 2.0-2.7 3.1=100 QB ALA 22 + HB2 LEU 15 OK 99 99 100 100 2.1-3.5 8127=95, 8128/1.8=88...(15) 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 2.0-3.2 3.1=100 QD2 LEU 51 - HB2 LEU 15 far 0 65 0 - 9.0-10.5 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 2.3-3.1 4.0=100 H SER 105 + HB3 LEU 15 OK 33 79 45 94 4.8-13.2 10255/3.1=55...(7) H ALA 24 - HB3 LEU 15 far 0 82 0 - 6.6-8.3 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 2.4-3.0 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 68 99 90 76 4.2-4.8 363/4.0=43, 366/2.9=25...(9) QG1 VAL 76 - HB3 LEU 15 far 0 96 0 - 6.3-7.5 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): 2 out of 10 assignments used, quality = 1.00: * HG LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 17 + HB3 LEU 15 OK 69 100 70 98 2.7-6.4 8126/8128=58, 391=34...(19) QD1 LEU 109 - HB3 LEU 15 far 5 100 5 - 4.3-19.1 QD2 LEU 17 - HB3 LEU 15 far 5 100 5 - 4.3-6.9 QG2 ILE 23 - HB3 LEU 15 far 0 61 0 - 5.1-6.4 QG1 VAL 103 - HB3 LEU 15 far 0 77 0 - 7.3-10.3 QD1 LEU 12 - HB3 LEU 15 far 0 100 0 - 7.7-9.7 QD1 LEU 51 - HB3 LEU 15 far 0 96 0 - 8.6-11.9 QG2 VAL 102 - HB3 LEU 15 far 0 100 0 - 8.9-10.7 QG2 VAL 25 - HB3 LEU 15 far 0 100 0 - 9.6-11.2 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 2.0-3.2 3.1=100 QB ALA 22 + HB3 LEU 15 OK 99 99 100 100 2.0-3.5 8128=99, 8127/1.8=76...(14) 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 - 9.2-11.0 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 2.2-3.7 4.3=100 HA LEU 15 + QD1 LEU 17 OK 87 100 90 97 4.9-6.9 ~11249=54, 405/394=46...(7) Violated in 0 structures by 0.00 A. Peak 390 from cnoeabs.peaks (0.96, 0.84, 25.81 ppm; 3.09 A): 1 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 far 5 100 5 - 4.0-5.9 QG1 VAL 14 - HG LEU 15 far 0 99 0 - 5.2-6.1 QG1 VAL 14 - QD1 LEU 17 far 0 99 0 - 5.5-6.9 QG1 VAL 76 - QD1 LEU 17 far 0 95 0 - 7.2-8.3 QG1 VAL 76 - HG LEU 15 far 0 96 0 - 7.6-8.7 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 2.4-3.0 3.0=100 HB3 LEU 15 + QD1 LEU 17 OK 84 100 85 99 2.7-6.4 8128/8126=68, 384=41...(19) HG13 ILE 23 - QD1 LEU 17 far 0 100 0 - 7.6-9.1 HD2 LYS 84 - QD1 LEU 17 far 0 86 0 - 8.3-11.0 HG2 LYS 84 - QD1 LEU 17 far 0 92 0 - 9.2-12.6 HG13 ILE 23 - HG LEU 15 far 0 100 0 - 9.4-10.8 HB2 LEU 83 - QD1 LEU 17 far 0 97 0 - 9.5-12.4 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): 3 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 98 99 100 100 2.8-3.9 8126=99, 10310/10309=24...(15) QD1 LEU 15 + QD1 LEU 17 OK 68 100 70 97 2.9-4.6 10210/2.1=53, 400=32...(21) QB ALA 22 - HG LEU 15 far 10 99 10 - 3.5-5.3 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 2 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 93 100 95 99 1.8-4.6 8125/8126=48...(21) 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 4.1-4.6 4.8=100 H SER 105 + QD1 LEU 15 OK 60 79 80 95 3.4-11.8 10255/2.1=55...(10) H ALA 24 - QD1 LEU 15 far 0 82 0 - 6.7-8.1 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): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.0-2.7 3.1=100 QG1 VAL 14 - QD1 LEU 15 far 0 99 0 - 4.6-5.7 QG1 VAL 76 - QD1 LEU 15 far 0 96 0 - 6.8-8.1 QG1 VAL 25 - QD1 LEU 15 far 0 94 0 - 9.8-11.3 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 2.0-3.2 3.1=100 HG13 ILE 23 - QD1 LEU 15 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 400 from cnoeabs.peaks (0.84, 0.12, 23.78 ppm; 2.99 A): 2 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 QD1 LEU 17 + QD1 LEU 15 OK 47 100 50 94 2.9-4.6 2.1/10210=45, 394/2.1=24...(21) QD1 LEU 109 - QD1 LEU 15 far 5 100 5 - 1.8-17.0 QD2 LEU 17 - QD1 LEU 15 far 5 100 5 - 3.7-6.1 QG1 VAL 103 - QD1 LEU 15 far 0 77 0 - 5.7-10.1 QG2 ILE 23 - QD1 LEU 15 far 0 61 0 - 6.0-6.8 QD1 LEU 12 - QD1 LEU 15 far 0 100 0 - 7.9-9.2 QD1 LEU 51 - QD1 LEU 15 far 0 96 0 - 8.3-10.9 QG2 VAL 25 - QD1 LEU 15 far 0 100 0 - 9.0-10.4 QG2 VAL 102 - QD1 LEU 15 far 0 100 0 - 9.1-10.5 QG2 ILE 11 - QD1 LEU 15 far 0 99 0 - 9.6-11.5 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 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 404 from cnoeabs.peaks (8.89, 0.44, 23.32 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.99: * H LEU 15 + QD2 LEU 15 OK 99 100 100 99 3.5-4.6 3.0/405=72, 4.8=65...(9) H SER 105 - QD2 LEU 15 poor 16 79 20 - 4.6-12.1 H ALA 24 - QD2 LEU 15 far 0 82 0 - 7.5-8.8 H TRP 80 - HG3 LYS 98 far 0 36 0 - 7.7-10.8 H TRP 80 - QD2 LEU 15 far 0 99 0 - 8.9-11.7 Violated in 14 structures by 0.10 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 2.0-3.6 370=91, 3.0/404=44...(9) Violated in 9 structures by 0.03 A. Peak 406 from cnoeabs.peaks (0.96, 0.44, 23.32 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.0-3.2 3.1=100 QG1 VAL 14 - QD2 LEU 15 far 0 99 0 - 4.4-5.3 QG1 VAL 76 - HG3 LYS 98 far 0 33 0 - 5.5-8.9 QG1 VAL 76 - QD2 LEU 15 far 0 96 0 - 6.0-7.7 QG1 VAL 14 - HG3 LYS 98 far 0 36 0 - 6.8-10.1 Violated in 9 structures by 0.01 A. Peak 407 from cnoeabs.peaks (1.23, 0.44, 23.32 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.0-3.2 3.1=100 HG13 ILE 23 - QD2 LEU 15 far 0 100 0 - 7.1-9.5 HD2 LYS 84 - QD2 LEU 15 far 0 87 0 - 9.4-13.0 HG2 LYS 88 - HG3 LYS 98 far 0 26 0 - 9.5-14.0 HB2 LEU 83 - HG3 LYS 98 far 0 35 0 - 9.5-13.0 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 QD1 LEU 17 + QD2 LEU 15 OK 80 100 90 89 1.8-4.6 8126/8125=29, 394=24...(19) QD2 LEU 17 + QD2 LEU 15 OK 69 100 85 81 2.3-4.0 10210/2.1=37...(15) HD2 LYS 98 + HG3 LYS 98 OK 25 27 100 93 2.2-3.0 3.0=81, 2737/8099=19...(10) QD1 LEU 109 - QD2 LEU 15 far 10 100 10 - 3.2-17.1 QG2 VAL 102 - HG3 LYS 98 far 0 38 0 - 4.7-8.1 QG2 ILE 23 - QD2 LEU 15 far 0 61 0 - 5.2-7.2 QG1 VAL 103 - QD2 LEU 15 far 0 77 0 - 7.1-10.9 QD1 LEU 12 - QD2 LEU 15 far 0 100 0 - 8.0-9.7 QD1 LEU 51 - QD2 LEU 15 far 0 96 0 - 8.7-11.5 QG2 VAL 102 - QD2 LEU 15 far 0 100 0 - 8.8-10.3 QD1 LEU 12 - HG3 LYS 98 far 0 37 0 - 9.9-13.1 QG2 VAL 25 - QD2 LEU 15 far 0 100 0 - 10.0-10.8 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 68 99 75 91 2.1-4.4 8125=38, 8128/3.1=31...(19) 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 2 assignments used, quality = 0.99: * H TRP 16 + QD2 LEU 15 OK 99 100 100 99 2.2-4.1 4.9=71, 3.6/405=69...(7) HE1 TRP 80 - QD2 LEU 15 far 0 81 0 - 6.1-10.7 Violated in 0 structures by 0.00 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 far 8 81 10 - 4.5-9.5 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 2.6-3.0 3.0=100 HB3 TRP 42 - HA TRP 16 far 0 71 0 - 8.8-13.1 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 5 assignments used, quality = 1.00: * HB3 TRP 16 + HA TRP 16 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 SER 105 - HA TRP 16 far 3 70 5 - 6.2-14.2 HA TRP 80 - HA TRP 16 far 0 100 0 - 6.7-7.8 HB2 SER 105 - HA TRP 16 far 0 71 0 - 7.1-13.5 HB2 PHE 79 - HA TRP 16 far 0 99 0 - 8.1-11.9 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 2.2-4.8 4.6=69, 4.0/73=34...(4) QD PHE 41 - HA TRP 16 far 0 91 0 - 7.3-9.8 HZ PHE 99 - HA TRP 16 far 0 99 0 - 9.2-13.0 HD22 ASN 108 - HA TRP 16 far 0 71 0 - 9.2-25.5 HE22 GLN 19 - HA TRP 16 far 0 97 0 - 9.5-12.4 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 2.2-3.5 4.0=100 HE1 TRP 80 - HB2 TRP 16 far 0 81 0 - 6.3-12.5 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 ILE 90 - HB2 TRP 16 far 8 79 10 - 6.5-10.4 HA ASN 108 - HB2 TRP 16 far 0 91 0 - 8.7-20.5 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 7 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 - 5.2-12.6 HB2 SER 105 - HB2 TRP 16 far 0 71 0 - 6.7-12.0 HA TRP 80 - HB2 TRP 16 far 0 100 0 - 7.5-10.0 HB2 PHE 79 - HB2 TRP 16 far 0 99 0 - 8.9-14.0 HA LYS 98 - HB2 TRP 16 far 0 71 0 - 9.7-14.0 HA3 GLY 97 - HB2 TRP 16 far 0 99 0 - 9.7-13.7 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 2.5-3.8 3.9=100 QD PHE 104 + HB2 TRP 16 OK 65 95 75 92 3.1-6.5 ~8838=45, 10867/1.8=34...(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 4 assignments used, quality = 1.00: * HE3 TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.6-4.2 4.2=100 QD PHE 79 - HB2 TRP 16 far 5 100 5 - 6.8-10.2 H GLU 94 - HB2 TRP 16 far 3 70 5 - 6.6-10.6 HD21 ASN 108 - HB2 TRP 16 far 0 59 0 - 8.7-21.8 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 2.2-3.5 4.0=100 HE1 TRP 80 - HB3 TRP 16 far 0 81 0 - 6.4-12.2 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 4 79 5 - 5.6-10.5 HA ASN 108 - HB3 TRP 16 far 0 91 0 - 8.4-21.7 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 1 assignment used, quality = 1.00: * HB2 TRP 16 + HB3 TRP 16 OK 100 100 100 100 1.8-1.8 1.8=100 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 40 95 45 93 2.4-7.8 2.2/8838=60, 426/1.8=30...(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 2.6-4.2 4.2=100 H GLU 94 - HB3 TRP 16 far 0 70 0 - 6.8-10.9 QD PHE 79 - HB3 TRP 16 far 0 100 0 - 7.3-9.5 HD21 ASN 108 - HB3 TRP 16 far 0 59 0 - 9.8-23.0 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 4 assignments used, quality = 1.00: * H LEU 17 + HA LEU 17 OK 100 100 100 100 2.9-2.9 3.0=100 HE22 GLN 19 - HA LEU 17 far 5 97 5 - 5.4-9.3 HD22 ASN 108 - HA LEU 17 far 0 71 0 - 6.3-29.0 QD PHE 41 - HA LEU 17 far 0 91 0 - 7.3-8.6 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 7 assignments used, quality = 1.00: * HB2 LEU 17 + HA LEU 17 OK 100 100 100 100 2.6-2.9 3.0=100 HB3 GLU 110 - HA LEU 17 far 0 77 0 - 5.3-32.6 HB2 GLU 110 - HA LEU 17 far 0 73 0 - 5.6-33.6 HB2 GLN 89 - HA LEU 17 far 0 100 0 - 7.2-11.8 HB3 LEU 12 - HA GLN 27 far 0 56 0 - 9.5-9.9 HB VAL 103 - HA GLN 27 far 0 53 0 - 9.8-13.5 HB3 GLU 110 - HA GLN 27 far 0 36 0 - 9.9-27.4 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 2.8-3.0 3.0=100 HB3 ASP 26 + HA GLN 27 OK 27 29 95 98 4.3-5.7 ~6322=43, ~687=41...(13) HG3 GLN 19 - HA LEU 17 far 0 75 0 - 7.4-9.3 HB2 PHE 41 - HA LEU 17 far 0 91 0 - 10.0-12.1 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 4 assignments used, quality = 1.00: * HG LEU 17 + HA LEU 17 OK 100 100 100 100 2.1-2.8 2.1/483=85, 4.3=79...(12) HG13 ILE 11 + HA GLN 27 OK 24 27 100 89 3.6-4.3 5.0/8065=35, 8742/3.6=26...(13) HD3 LYS 58 - HA GLN 27 far 0 45 0 - 7.1-8.3 HD3 LYS 84 - HA LEU 17 far 0 98 0 - 9.1-14.6 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 99 100 100 99 1.9-3.1 483=86, 2.1/475=43...(16) * QD1 LEU 17 + HA LEU 17 OK 97 100 100 97 3.4-3.9 2.1/483=59, 475=49...(14) HG LEU 15 - HA LEU 17 far 5 100 5 - 3.9-6.9 QD1 LEU 109 - HA LEU 17 far 0 100 0 - 4.2-21.1 QG2 ILE 11 - HA GLN 27 far 0 51 0 - 5.8-6.4 QG2 VAL 25 - HA GLN 27 far 0 53 0 - 6.1-6.4 QG2 VAL 6 - HA GLN 27 far 0 56 0 - 7.0-8.6 QG1 VAL 103 - HA GLN 27 far 0 31 0 - 7.2-10.1 QD1 LEU 51 - HA GLN 27 far 0 46 0 - 7.2-9.9 QG1 VAL 6 - HA GLN 27 far 0 55 0 - 8.0-10.9 QD1 LEU 12 - HA GLN 27 far 0 54 0 - 8.6-9.0 QG2 ILE 23 - HA LEU 17 far 0 71 0 - 8.6-9.6 QD1 LEU 109 - HA GLN 27 far 0 55 0 - 9.6-26.6 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 1.9-3.1 483=86, 2.1/475=43...(16) QD1 LEU 17 + HA LEU 17 OK 96 100 100 97 3.4-3.9 2.1/483=59, 475=48...(14) HG LEU 15 - HA LEU 17 far 5 100 5 - 3.9-6.9 QD1 LEU 109 - HA LEU 17 far 0 100 0 - 4.2-21.1 QG2 ILE 11 - HA GLN 27 far 0 54 0 - 5.8-6.4 QG2 VAL 25 - HA GLN 27 far 0 56 0 - 6.1-6.4 QG2 VAL 6 - HA GLN 27 far 0 55 0 - 7.0-8.6 QG1 VAL 103 - HA GLN 27 far 0 39 0 - 7.2-10.1 QD1 LEU 51 - HA GLN 27 far 0 51 0 - 7.2-9.9 QG1 VAL 6 - HA GLN 27 far 0 56 0 - 8.0-10.9 QD1 LEU 12 - HA GLN 27 far 0 56 0 - 8.6-9.0 QG2 ILE 23 - HA LEU 17 far 0 57 0 - 8.6-9.6 QD1 LEU 109 - HA GLN 27 far 0 56 0 - 9.6-26.6 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 1 assignment used, quality = 1.00: * H ASP 18 + HA LEU 17 OK 100 100 100 100 2.3-2.7 3.6=100 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 2 assignments used, quality = 1.00: * HA LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLN 27 - HB3 LEU 12 far 0 68 0 - 9.5-9.9 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 6 assignments used, quality = 1.00: * HB3 LEU 17 + HB2 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB3 LEU 12 far 0 87 0 - 4.9-6.9 HG3 GLN 19 - HB2 LEU 17 far 0 75 0 - 5.7-7.5 HB3 ASP 26 - HB3 LEU 12 far 0 50 0 - 6.7-8.8 HB2 PHE 41 - HB2 LEU 17 far 0 91 0 - 7.5-10.1 HG2 GLU 75 - HB3 LEU 12 far 0 85 0 - 8.1-10.0 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 5 assignments used, quality = 1.00: * HG LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.9-3.0 3.0=100 HG13 ILE 11 - HB3 LEU 12 far 0 47 0 - 7.0-7.3 HD3 LYS 84 - HB2 LEU 17 far 0 98 0 - 7.3-12.8 HG3 LYS 84 - HB2 LEU 17 far 0 99 0 - 8.6-13.6 HG LEU 83 - HB2 LEU 17 far 0 73 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 455 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 5 out of 13 assignments used, quality = 1.00: QD2 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.0-2.4 3.1=88, 483/3.0=43...(12) * QD1 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.2-2.9 3.1=88, 475/3.0=33...(10) QD1 LEU 12 + HB3 LEU 12 OK 84 86 100 98 3.0-3.2 3.1=90, 227/1.8=38...(15) QG2 VAL 102 + HB3 LEU 12 OK 78 88 95 93 3.2-3.9 10212/3.1=44, 484=21...(19) QG2 VAL 25 + HB3 LEU 12 OK 21 85 30 83 3.8-4.3 227/1.8=33, 228=26...(12) QG1 VAL 103 - HB3 LEU 12 far 3 54 5 - 3.9-6.9 QG2 ILE 11 - HB3 LEU 12 far 0 82 0 - 3.9-4.5 HG LEU 15 - HB2 LEU 17 far 0 100 0 - 4.9-8.5 QD1 LEU 109 - HB2 LEU 17 far 0 100 0 - 5.4-22.5 QD1 LEU 51 - HB3 LEU 12 far 0 75 0 - 6.0-7.4 QG2 ILE 23 - HB3 LEU 12 far 0 57 0 - 6.1-6.7 QG2 ILE 23 - HB2 LEU 17 far 0 71 0 - 8.3-9.4 HB2 LYS 84 - HB2 LEU 17 far 0 100 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 5 out of 13 assignments used, quality = 1.00: * QD2 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.0-2.4 3.1=88, 483/3.0=43...(12) QD1 LEU 17 + HB2 LEU 17 OK 97 100 100 97 2.2-2.9 3.1=88, 475/3.0=33...(10) QD1 LEU 12 + HB3 LEU 12 OK 86 88 100 98 3.0-3.2 3.1=90, 227/1.8=38...(15) QG2 VAL 102 + HB3 LEU 12 OK 78 88 95 93 3.2-3.9 10212/3.1=44, 484=21...(19) QG2 VAL 25 + HB3 LEU 12 OK 22 88 30 83 3.8-4.3 227/1.8=34, 228=27...(12) QG1 VAL 103 - HB3 LEU 12 far 3 65 5 - 3.9-6.9 QG2 ILE 11 - HB3 LEU 12 far 0 87 0 - 3.9-4.5 HG LEU 15 - HB2 LEU 17 far 0 100 0 - 4.9-8.5 QD1 LEU 109 - HB2 LEU 17 far 0 100 0 - 5.4-22.5 QD1 LEU 51 - HB3 LEU 12 far 0 83 0 - 6.0-7.4 QG2 ILE 23 - HB3 LEU 12 far 0 45 0 - 6.1-6.7 QG2 ILE 23 - HB2 LEU 17 far 0 57 0 - 8.3-9.4 HB2 LYS 84 - HB2 LEU 17 far 0 100 0 - 9.1-13.6 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 1.9-2.8 4.6=100 H VAL 103 + HB3 LEU 12 OK 62 67 100 92 3.1-4.8 3.5/11265=44, 7288=37...(8) H ALA 73 + HB3 LEU 12 OK 46 77 60 100 5.0-6.1 8488/3.1=77, 8487/3.1=75...(19) 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 1 assignment used, quality = 1.00: * HA LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.8-3.0 3.0=100 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 HB3 GLU 110 - HB3 LEU 17 far 0 77 0 - 7.2-32.6 HB2 GLU 110 - HB3 LEU 17 far 0 73 0 - 7.4-33.5 HB2 GLN 89 - HB3 LEU 17 far 0 100 0 - 8.3-12.6 HB3 ARG 44 - HB3 LEU 17 far 0 84 0 - 8.6-11.7 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 4 assignments used, quality = 1.00: * HG LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.4-2.8 3.0=100 HD3 LYS 84 - HB3 LEU 17 far 0 98 0 - 8.2-12.5 HG3 LYS 84 - HB3 LEU 17 far 0 99 0 - 9.0-13.7 HG LEU 83 - HB3 LEU 17 far 0 73 0 - 9.4-11.5 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 1.9-2.4 3.1=100 QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.0-3.2 3.1=100 HG LEU 15 - HB3 LEU 17 far 5 100 5 - 3.6-7.2 QD1 LEU 109 - HB3 LEU 17 far 0 100 0 - 5.5-21.3 QG2 ILE 23 - HB3 LEU 17 far 0 71 0 - 6.8-7.9 HB2 LYS 84 - HB3 LEU 17 far 0 100 0 - 9.8-14.3 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 3.0-3.2 3.1=100 QD1 LEU 17 + HB3 LEU 17 OK 100 100 100 100 1.9-2.4 3.1=100 HG LEU 15 - HB3 LEU 17 far 5 100 5 - 3.6-7.2 QD1 LEU 109 - HB3 LEU 17 far 0 100 0 - 5.5-21.3 QG2 ILE 23 - HB3 LEU 17 far 0 57 0 - 6.8-7.9 HB2 LYS 84 - HB3 LEU 17 far 0 100 0 - 9.8-14.3 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 3.4-4.1 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): 1 out of 6 assignments used, quality = 1.00: * H LEU 17 + HG LEU 17 OK 100 100 100 100 3.3-4.3 6186=78, 482/2.1=60...(11) HD22 ASN 108 - HG LEU 17 far 4 71 5 - 4.8-29.6 HE22 GLN 19 - HG LEU 17 far 0 97 0 - 5.4-11.4 QD PHE 41 - HG LEU 17 far 0 91 0 - 5.5-7.2 HE21 GLN 72 - HG13 ILE 11 far 0 27 0 - 8.7-11.0 HD22 ASN 108 - HG13 ILE 11 far 0 29 0 - 9.7-25.6 Violated in 1 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 2.1-2.8 4.3=94, 483/2.1=90...(12) HA GLN 27 + HG13 ILE 11 OK 30 35 100 84 3.6-4.3 8065/5.0=39, 446=19...(13) HA PRO 35 - HG13 ILE 11 far 0 48 0 - 6.0-8.5 HA PHE 40 - HG LEU 17 far 0 85 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (1.86, 1.38, 26.78 ppm; 4.36 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLU 110 - HG LEU 17 far 0 77 0 - 5.8-33.4 HB2 GLU 110 - HG LEU 17 far 0 73 0 - 5.9-34.2 HB VAL 103 - HG13 ILE 11 far 0 46 0 - 6.5-9.7 HB3 LEU 12 - HG13 ILE 11 far 0 49 0 - 7.0-7.3 HB3 ARG 44 - HG LEU 17 far 0 84 0 - 8.9-13.1 HB2 GLN 89 - HG LEU 17 far 0 100 0 - 9.3-13.8 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 2.4-2.8 3.0=100 HB3 ASP 26 + HG13 ILE 11 OK 25 25 100 100 2.3-3.9 ~11205=42, ~8050=41...(26) HB2 PHE 41 - HG LEU 17 far 0 91 0 - 7.6-10.1 HG3 GLN 19 - HG LEU 17 far 0 75 0 - 7.8-10.5 HB2 GLU 101 - HG13 ILE 11 far 0 47 0 - 8.6-10.3 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): 3 out of 13 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 2.3-3.2 3.2=77, 165/1.8=70...(21) HG LEU 15 - HG LEU 17 far 15 100 15 - 2.5-5.8 QD1 LEU 109 - HG LEU 17 far 10 100 10 - 3.1-21.8 QG1 VAL 103 - HG13 ILE 11 far 0 27 0 - 4.4-7.1 QG2 VAL 25 - HG13 ILE 11 far 0 46 0 - 5.7-6.4 QG2 ILE 23 - HG LEU 17 far 0 71 0 - 7.3-9.5 QD1 LEU 12 - HG13 ILE 11 far 0 47 0 - 7.3-7.9 QD1 LEU 51 - HG13 ILE 11 far 0 40 0 - 7.7-10.4 QG2 VAL 102 - HG13 ILE 11 far 0 49 0 - 8.8-9.7 QG2 VAL 6 - HG13 ILE 11 far 0 49 0 - 9.2-10.8 QD1 LEU 109 - HG13 ILE 11 far 0 48 0 - 9.2-24.0 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 3 out of 13 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 2.3-3.2 3.2=77, 165/1.8=72...(21) HG LEU 15 - HG LEU 17 far 15 100 15 - 2.5-5.8 QD1 LEU 109 - HG LEU 17 far 10 100 10 - 3.1-21.8 QG1 VAL 103 - HG13 ILE 11 far 0 33 0 - 4.4-7.1 QG2 VAL 25 - HG13 ILE 11 far 0 49 0 - 5.7-6.4 QG2 ILE 23 - HG LEU 17 far 0 57 0 - 7.3-9.5 QD1 LEU 12 - HG13 ILE 11 far 0 49 0 - 7.3-7.9 QD1 LEU 51 - HG13 ILE 11 far 0 45 0 - 7.7-10.4 QG2 VAL 102 - HG13 ILE 11 far 0 49 0 - 8.8-9.7 QG2 VAL 6 - HG13 ILE 11 far 0 48 0 - 9.2-10.8 QD1 LEU 109 - HG13 ILE 11 far 0 49 0 - 9.2-24.0 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (8.40, 1.38, 26.78 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.99: * H ASP 18 + HG LEU 17 OK 99 100 100 99 3.1-4.4 3.6/446=70, 4.6/466=69...(7) H VAL 103 - HG13 ILE 11 far 0 34 0 - 7.2-9.5 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 8 assignments used, quality = 1.00: * H LEU 17 + QD1 LEU 17 OK 99 100 100 99 3.7-4.4 466/2.1=52, 3.0/475=49...(15) QD PHE 41 + QD1 LEU 17 OK 89 91 100 98 3.2-4.2 2.2/11146=54...(17) H LEU 17 - HG LEU 15 far 10 100 10 - 3.8-6.9 HE22 GLN 19 - QD1 LEU 17 far 5 97 5 - 4.1-9.7 HD22 ASN 108 - QD1 LEU 17 far 4 71 5 - 3.4-25.8 HD22 ASN 108 - HG LEU 15 far 4 70 5 - 4.2-26.2 QD PHE 41 - HG LEU 15 far 0 90 0 - 6.1-8.6 HE22 GLN 19 - HG LEU 15 far 0 96 0 - 9.2-15.9 Violated in 5 structures by 0.01 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 3.4-3.9 4.0=97, 483/2.1=86...(14) HA LEU 17 - HG LEU 15 poor 20 100 20 - 3.9-6.9 HA PHE 40 - QD1 LEU 17 far 0 85 0 - 7.2-8.4 HA PHE 40 - HG LEU 15 far 0 84 0 - 9.2-11.5 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 2.2-2.9 3.1=100 HB2 LEU 17 - HG LEU 15 far 0 100 0 - 4.9-8.5 HB2 GLU 110 - QD1 LEU 17 far 0 73 0 - 5.1-29.5 HB3 GLU 110 - QD1 LEU 17 far 0 77 0 - 5.1-28.8 HB3 ARG 44 - QD1 LEU 17 far 0 84 0 - 5.7-9.0 HB2 GLU 110 - HG LEU 15 far 0 72 0 - 6.0-31.1 HB3 GLU 110 - HG LEU 15 far 0 76 0 - 6.1-30.3 HB VAL 103 - HG LEU 15 far 0 98 0 - 8.0-12.4 HB3 GLN 96 - HG LEU 15 far 0 96 0 - 8.5-14.2 HB2 GLN 89 - QD1 LEU 17 far 0 100 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (2.36, 0.84, 25.77 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 17 + QD1 LEU 17 OK 100 100 100 100 1.9-2.4 3.1=100 HB3 LEU 17 - HG LEU 15 far 5 100 5 - 3.6-7.2 HB2 PHE 41 - QD1 LEU 17 far 0 91 0 - 4.8-6.6 HG3 GLN 19 - QD1 LEU 17 far 0 75 0 - 5.0-8.4 HB2 PHE 41 - HG LEU 15 far 0 90 0 - 8.7-11.5 HB2 GLN 81 - QD1 LEU 17 far 0 100 0 - 9.9-12.9 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 5 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 26 100 30 87 2.5-5.8 11251/2.1=36, ~10210=29...(13) HD3 LYS 84 - QD1 LEU 17 far 0 98 0 - 8.6-12.1 HG3 LYS 84 - QD1 LEU 17 far 0 99 0 - 8.8-13.0 HG LEU 83 - QD1 LEU 17 far 0 73 0 - 9.9-11.8 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 3 assignments used, quality = 1.00: * H ASP 18 + QD1 LEU 17 OK 100 100 100 100 3.4-4.5 4.9=100 H ASP 18 - HG LEU 15 far 5 100 5 - 6.1-9.3 H VAL 103 - HG LEU 15 far 0 81 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (6.92, 0.84, 22.53 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 17 + QD2 LEU 17 OK 100 100 100 100 4.1-4.6 3.0/483=78, 466/2.1=72...(13) HE21 GLN 72 + QG2 VAL 102 OK 20 50 45 90 3.0-5.9 1.7/9886=48, 3.5/9868=28...(8) HE22 GLN 19 - QD2 LEU 17 poor 19 97 20 - 2.3-9.1 HZ PHE 99 - QG2 VAL 102 poor 16 81 20 - 4.8-5.9 QD PHE 41 - QD2 LEU 17 far 14 91 15 - 4.7-6.1 HD22 ASN 108 - QD2 LEU 17 far 4 71 5 - 2.7-26.4 Violated in 6 structures by 0.02 A. Peak 483 from cnoeabs.peaks (5.05, 0.84, 22.53 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 17 + QD2 LEU 17 OK 98 100 100 98 1.9-3.1 4.0=54, 475/2.1=48...(16) HA PHE 40 - QD2 LEU 17 far 0 85 0 - 9.2-11.0 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 2.0-2.4 3.1=100 HB3 LEU 12 + QG2 VAL 102 OK 81 84 100 97 3.2-3.9 3.1/10212=39...(19) HB VAL 76 + QG2 VAL 102 OK 75 79 100 95 3.3-4.2 2.1/10211=50, ~8505=45...(10) HB3 GLU 110 - QD2 LEU 17 far 4 77 5 - 3.7-29.5 HB2 GLU 110 - QD2 LEU 17 far 0 73 0 - 4.5-30.3 HB VAL 103 - QG2 VAL 102 far 0 80 0 - 6.0-7.0 HB3 ARG 44 - QD2 LEU 17 far 0 84 0 - 6.7-11.0 HB2 GLN 89 - QD2 LEU 17 far 0 100 0 - 7.3-11.1 HB3 GLN 96 - QG2 VAL 102 far 0 78 0 - 7.6-9.9 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 3.0-3.2 3.1=100 HB2 GLU 101 + QG2 VAL 102 OK 82 82 100 100 4.1-4.6 3.0/10206=64...(9) HG3 GLN 19 - QD2 LEU 17 far 11 75 15 - 4.6-7.9 HG2 GLU 75 - QG2 VAL 102 far 4 80 5 - 4.7-6.1 HB2 PRO 100 - QG2 VAL 102 far 0 83 0 - 6.8-7.2 HB2 PHE 41 - QD2 LEU 17 far 0 91 0 - 7.1-8.9 HB3 ASP 26 - QG2 VAL 102 far 0 47 0 - 8.9-10.7 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 4 assignments used, quality = 1.00: * HG LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 84 - QD2 LEU 17 far 0 98 0 - 7.7-13.1 HG13 ILE 11 - QG2 VAL 102 far 0 43 0 - 8.8-9.7 HG3 LYS 84 - QD2 LEU 17 far 0 99 0 - 9.4-13.6 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 99 100 100 99 1.9-2.7 3.6/483=67, 4.9=62...(9) H VAL 103 + QG2 VAL 102 OK 62 63 100 99 3.9-4.1 4.3=90, 7285/2.1=60...(6) H ALA 73 + QG2 VAL 102 OK 57 72 85 93 4.3-5.5 8488/10212=45...(10) H TRP 48 - QG2 VAL 102 far 0 79 0 - 9.9-10.8 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 2 assignments used, quality = 1.00: * HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 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 2 assignments used, quality = 1.00: * HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.3-2.9 3.0=100 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 2.1-3.1 3.9=69, 3.6/8853=40...(7) H ASP 18 + HB3 ASP 18 OK 89 100 100 89 3.0-3.6 3.9=69, 3.0/496=33...(7) 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 2.3-2.9 3.0=75, 3.0/495=17...(6) HA ASP 18 + HB3 ASP 18 OK 83 100 100 83 2.6-3.0 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 2.1-3.1 3.9=69, 3.6/8853=40...(7) * H ASP 18 + HB3 ASP 18 OK 89 100 100 89 3.0-3.6 3.9=69, 3.0/501=33...(7) 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 2.3-2.9 3.0=75, 3.0/500=17...(6) * HA ASP 18 + HB3 ASP 18 OK 83 100 100 83 2.6-3.0 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 3.0-3.0 3.0=100 HG3 GLN 89 - HA GLN 19 far 0 84 0 - 6.2-13.5 HG2 GLN 89 - HA GLN 19 far 0 96 0 - 7.0-13.2 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 2 assignments used, quality = 1.00: * HB3 GLN 19 + HA GLN 19 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 GLN 89 - HA GLN 19 far 0 84 0 - 6.0-11.0 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 2.6-3.4 3.8=70, 1.8/542=43...(16) HG3 GLN 19 + HA GLN 19 OK 74 75 100 99 2.7-3.9 3.8=70, 1.8/533=45...(16) HB3 ASN 20 - HA GLN 19 far 0 90 0 - 5.1-6.4 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 2.7-3.9 3.8=66, 1.8/533=43...(16) HG2 GLN 19 + HA GLN 19 OK 74 75 100 98 2.6-3.4 3.8=66, 1.8/542=42...(16) HB3 LEU 17 - HA GLN 19 far 0 75 0 - 6.0-7.2 HB2 GLN 81 - HA GLN 19 far 0 63 0 - 9.0-13.7 HB2 PHE 41 - HA GLN 19 far 0 99 0 - 9.3-13.1 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 0 99 0 - 5.1-10.0 HE22 GLN 81 - HA GLN 19 far 0 90 0 - 6.6-14.7 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 7 assignments used, quality = 1.00: * HA GLN 19 + HB2 GLN 19 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 88 - HB2 GLN 86 far 0 100 0 - 4.7-5.6 HA GLN 89 - HB2 GLN 86 far 0 99 0 - 7.3-9.1 HA GLN 89 - HB2 GLN 19 far 0 100 0 - 9.3-13.0 HA ASN 68 - HB2 GLU 75 far 0 75 0 - 9.5-10.4 HA PRO 100 - HB2 GLU 75 far 0 79 0 - 9.6-11.1 HA PRO 100 - HB3 GLU 75 far 0 79 0 - 9.9-11.7 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 16 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 - 4.4-6.0 HB3 GLU 101 - HB2 GLU 75 far 0 50 0 - 5.8-8.0 HB2 GLN 72 - HB3 GLU 75 far 0 75 0 - 5.8-7.6 HG13 ILE 90 - HB2 GLN 86 far 0 83 0 - 6.0-12.2 HB3 GLU 101 - HB3 GLU 75 far 0 49 0 - 6.7-9.2 HG2 PRO 100 - HB2 GLU 75 far 0 70 0 - 7.6-9.9 HB ILE 90 - HB2 GLN 86 far 0 99 0 - 7.7-12.6 HG2 PRO 100 - HB3 GLU 75 far 0 69 0 - 7.8-10.4 HB3 GLN 89 - HB2 GLN 19 far 0 84 0 - 8.2-13.7 HB3 GLN 89 - HB2 GLN 86 far 0 83 0 - 8.3-10.6 HG3 PRO 100 - HB3 GLU 75 far 0 69 0 - 8.4-11.0 HG3 PRO 100 - HB2 GLU 75 far 0 70 0 - 8.5-10.7 HB VAL 69 - HB2 GLU 75 far 0 78 0 - 9.6-11.0 HB3 PRO 100 - HB2 GLU 75 far 0 73 0 - 9.7-11.8 HB3 LEU 70 - HB2 GLU 75 far 0 53 0 - 10.0-10.5 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 2.4-2.9 3.0=75, 1.8/543=38...(17) HG3 GLN 19 + HB2 GLN 19 OK 74 75 100 98 2.4-2.9 3.0=75, 1.8/543=29...(17) HB3 ASN 20 - HB2 GLN 19 far 9 90 10 - 3.4-5.8 HE2 LYS 98 - HB3 GLU 75 far 0 70 0 - 4.3-9.0 HE3 LYS 98 - HB3 GLU 75 far 0 67 0 - 5.2-8.6 HE2 LYS 98 - HB2 GLU 75 far 0 71 0 - 5.4-9.4 HE3 LYS 98 - HB2 GLU 75 far 0 68 0 - 6.0-9.2 HE2 LYS 98 - HB2 GLN 86 far 0 94 0 - 8.9-13.6 HE3 LYS 98 - HB2 GLN 86 far 0 91 0 - 9.7-12.9 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 12 assignments used, quality = 1.00: * HG3 GLN 19 + HB2 GLN 19 OK 96 100 100 96 2.4-2.9 3.0=65, 544/1.8=33...(17) HG2 GLN 19 + HB2 GLN 19 OK 73 75 100 96 2.4-2.9 3.0=65, 1.8/543=35...(17) HG2 GLU 75 + HB2 GLU 75 OK 65 68 100 96 2.4-3.0 3.0=65, 2354/3.0=28...(18) HG2 GLU 75 + HB3 GLU 75 OK 64 67 100 96 2.5-3.0 3.0=65, 2354/3.0=28...(17) HB3 LEU 17 - HB2 GLN 19 far 0 75 0 - 5.8-7.2 HB2 PHE 41 - HB2 GLN 19 far 0 99 0 - 7.1-11.9 HB2 GLU 101 - HB2 GLU 75 far 0 40 0 - 7.4-9.7 HB2 GLU 101 - HB3 GLU 75 far 0 40 0 - 8.3-10.9 HB2 GLN 81 - HB3 GLU 75 far 0 43 0 - 9.5-11.4 HB2 GLN 81 - HB2 GLN 86 far 0 63 0 - 9.6-12.2 HB2 GLN 81 - HB2 GLU 75 far 0 43 0 - 9.9-11.5 HB2 PRO 100 - HB2 GLU 75 far 0 63 0 - 9.9-11.8 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 4 assignments used, quality = 0.99: * HE21 GLN 19 + HB2 GLN 19 OK 98 100 100 98 1.9-4.4 4.5=75, 8856/3.0=48...(7) HD21 ASN 20 + HB2 GLN 19 OK 71 100 75 94 2.3-5.2 1.7/8857=51, 6218=41...(7) H LYS 84 - HB2 GLN 86 far 4 82 5 - 4.6-7.3 H ARG 44 - HB2 GLN 19 far 0 63 0 - 7.8-11.1 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 14 assignments used, quality = 1.00: * H ASN 20 + HB2 GLN 19 OK 100 100 100 100 2.0-3.8 6234=100, 531/1.8=62...(10) QD PHE 99 + HB2 GLU 75 OK 73 77 100 96 2.9-4.6 ~9945=30, 2.2/10851=25...(17) QD PHE 99 + HB3 GLU 75 OK 69 76 95 96 3.4-5.0 ~9945=30, 2.2/10851=25...(16) HE22 GLN 86 + HB2 GLN 86 OK 58 59 100 99 2.8-4.1 4.6=67, ~7511=45...(15) QE PHE 79 - HB2 GLN 86 far 0 100 0 - 6.4-8.4 QE PHE 79 - HB3 GLU 75 far 0 78 0 - 6.5-8.6 QE PHE 104 - HB2 GLU 75 far 0 80 0 - 6.9-8.7 QE PHE 79 - HB2 GLU 75 far 0 79 0 - 7.4-8.9 QE PHE 104 - HB3 GLU 75 far 0 79 0 - 7.6-9.7 HE3 TRP 80 - HB2 GLN 19 far 0 99 0 - 7.8-10.8 HE22 GLN 81 - HB2 GLN 19 far 0 90 0 - 8.3-16.5 HE22 GLN 81 - HB2 GLN 86 far 0 89 0 - 8.8-13.5 HH2 TRP 42 - HB2 GLU 75 far 0 47 0 - 9.9-14.2 HE22 GLN 86 - HB3 GLU 75 far 0 40 0 - 9.9-12.6 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 2.4-2.4 3.0=100 HA GLN 89 - HB3 GLN 19 far 0 100 0 - 8.9-13.4 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 HG3 GLN 89 - HB3 GLN 19 far 0 84 0 - 8.3-15.7 HG2 GLN 89 - HB3 GLN 19 far 0 96 0 - 8.9-15.5 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, 518/1.8=39...(18) HG3 GLN 19 + HB3 GLN 19 OK 74 75 100 99 2.2-2.8 3.0=83, 1.8/535=37...(20) HB3 ASN 20 - HB3 GLN 19 far 0 90 0 - 4.3-6.8 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 2.2-2.8 3.0=83, 543/1.8=41...(20) HG2 GLN 19 + HB3 GLN 19 OK 74 75 100 99 2.2-3.0 3.0=83, 1.8/544=38...(19) HB3 LEU 17 - HB3 GLN 19 far 0 75 0 - 7.2-8.1 HB2 PHE 41 - HB3 GLN 19 far 0 99 0 - 8.0-13.0 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 3.3-4.5 4.6=94, 6234/1.8=93...(9) HE3 TRP 80 - HB3 GLN 19 far 0 99 0 - 7.1-11.1 HE22 GLN 81 - HB3 GLN 19 far 0 90 0 - 7.3-16.2 Violated in 4 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 2.6-3.4 3.8=55, 510/1.8=36...(16) HA GLN 19 + HG3 GLN 19 OK 72 75 100 96 2.7-3.9 3.8=55, 509/1.8=35...(16) HA ALA 45 - HG3 GLN 49 far 0 45 0 - 7.3-8.8 HA GLN 89 - HG2 GLN 19 far 0 100 0 - 7.8-12.7 HA GLN 89 - HG3 GLN 19 far 0 74 0 - 9.1-14.1 Violated in 11 structures by 0.04 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 2.4-2.9 3.0=65, 1.8/527=32...(20) HB2 GLN 19 + HG3 GLN 19 OK 73 75 100 96 2.4-2.9 3.0=65, 518/1.8=34...(20) HB3 GLN 49 + HG3 GLN 49 OK 47 48 100 98 3.0-3.0 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 HG2 GLN 89 - HG2 GLN 19 far 0 96 0 - 7.1-14.5 HG3 GLN 89 - HG2 GLN 19 far 0 84 0 - 7.3-14.5 HG3 GLU 54 - HG3 GLN 49 far 0 51 0 - 7.6-11.4 HG3 GLN 89 - HG3 GLN 19 far 0 56 0 - 8.1-15.8 HG2 GLN 89 - HG3 GLN 19 far 0 68 0 - 8.2-15.9 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 5 assignments used, quality = 1.00: * HB3 GLN 19 + HG2 GLN 19 OK 99 100 100 99 2.2-3.0 3.0=83, 1.8/518=39...(19) HB3 GLN 19 + HG3 GLN 19 OK 74 75 100 99 2.2-2.8 3.0=83, 527/1.8=38...(20) HB3 GLN 89 - HG2 GLN 19 far 0 84 0 - 6.5-12.4 HB3 GLN 89 - HG3 GLN 19 far 0 56 0 - 7.5-13.4 HB2 GLU 54 - HG3 GLN 49 far 0 40 0 - 8.9-12.2 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): 2 out of 9 assignments used, quality = 1.00: * HE21 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.1-3.5 3.5=100 HE21 GLN 19 + HG3 GLN 19 OK 75 75 100 100 2.7-3.5 3.5=100 HD21 ASN 20 - HG2 GLN 19 far 15 100 15 - 4.7-7.4 HD21 ASN 20 - HG3 GLN 19 far 4 75 5 - 4.9-7.6 H GLU 54 - HG3 GLN 49 far 0 50 0 - 5.8-9.3 H ARG 44 - HG3 GLN 49 far 0 26 0 - 9.4-13.2 H LYS 84 - HG2 GLN 19 far 0 82 0 - 9.8-13.9 H LYS 84 - HG3 GLN 19 far 0 55 0 - 9.9-14.8 H ARG 44 - HG3 GLN 19 far 0 41 0 - 9.9-13.3 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 = 0.99: * H ASN 20 + HG2 GLN 19 OK 98 100 100 98 3.7-4.7 6234/3.0=70, 5.0=61...(9) H ASN 20 + HG3 GLN 19 OK 26 75 35 98 4.1-5.7 6234/3.0=70, 5.0=61...(8) HE3 TRP 48 - HG3 GLN 49 poor 5 24 20 - 3.5-6.5 HZ3 TRP 42 - HG3 GLN 49 far 2 38 5 - 4.7-10.9 HH2 TRP 42 - HG3 GLN 49 far 0 28 0 - 6.4-13.2 HE3 TRP 80 - HG2 GLN 19 far 0 99 0 - 7.4-12.2 HZ2 TRP 48 - HG3 GLN 49 far 0 49 0 - 8.4-10.8 HE3 TRP 80 - HG3 GLN 19 far 0 72 0 - 8.5-13.0 HE22 GLN 81 - HG3 GLN 19 far 0 61 0 - 9.6-18.3 HE22 GLN 81 - HG2 GLN 19 far 0 90 0 - 9.7-17.8 Violated in 13 structures by 0.06 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 2.7-3.9 3.8=60, 509/1.8=37...(16) HA GLN 19 + HG2 GLN 19 OK 73 75 100 97 2.6-3.4 3.8=60, 510/1.8=38...(16) HA GLN 89 - HG2 GLN 19 far 0 74 0 - 7.8-12.7 HA GLN 89 - HG3 GLN 19 far 0 100 0 - 9.1-14.1 Violated in 5 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 98 100 100 98 2.4-2.9 3.0=68, 518/1.8=35...(20) HB2 GLN 19 + HG2 GLN 19 OK 73 75 100 97 2.4-2.9 3.0=68, 518/1.8=26...(20) HG2 GLN 89 - HG2 GLN 19 far 0 68 0 - 7.1-14.5 HG3 GLN 89 - HG2 GLN 19 far 0 56 0 - 7.3-14.5 HG3 GLN 89 - HG3 GLN 19 far 0 84 0 - 8.1-15.8 HG2 GLN 89 - HG3 GLN 19 far 0 96 0 - 8.2-15.9 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 4 assignments used, quality = 1.00: * HB3 GLN 19 + HG3 GLN 19 OK 99 100 100 99 2.2-2.8 3.0=79, 1.8/543=40...(20) 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 - HG2 GLN 19 far 0 56 0 - 6.5-12.4 HB3 GLN 89 - HG3 GLN 19 far 0 84 0 - 7.5-13.4 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): 2 out of 7 assignments used, quality = 1.00: * HE21 GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.7-3.5 3.5=100 HE21 GLN 19 + HG2 GLN 19 OK 75 75 100 100 2.1-3.5 3.5=100 HD21 ASN 20 - HG3 GLN 19 poor 20 100 20 - 4.9-7.6 HD21 ASN 20 - HG2 GLN 19 poor 19 75 25 - 4.7-7.4 H LYS 84 - HG2 GLN 19 far 0 55 0 - 9.8-13.9 H LYS 84 - HG3 GLN 19 far 0 82 0 - 9.9-14.8 H ARG 44 - HG3 GLN 19 far 0 63 0 - 9.9-13.3 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 = 0.83: H ASN 20 + HG2 GLN 19 OK 74 75 100 98 3.7-4.7 6234/3.0=70, 5.0=62...(8) * H ASN 20 + HG3 GLN 19 OK 35 100 35 99 4.1-5.7 6234/3.0=70, 5.0=62...(8) HE3 TRP 80 - HG2 GLN 19 far 0 72 0 - 7.4-12.2 HE3 TRP 80 - HG3 GLN 19 far 0 99 0 - 8.5-13.0 HE22 GLN 81 - HG3 GLN 19 far 0 90 0 - 9.6-18.3 HE22 GLN 81 - HG2 GLN 19 far 0 61 0 - 9.7-17.8 Violated in 13 structures by 0.04 A. Peak 550 from cnoeabs.peaks (7.31, 5.11, 51.97 ppm; 4.13 A): 2 out of 9 assignments used, quality = 1.00: * H ASN 20 + HA ASN 20 OK 100 100 100 100 2.9-2.9 3.0=100 HZ3 TRP 42 + HA ASP 46 OK 32 59 70 77 2.9-6.8 2.5/9262=39, 10409=31...(6) HH2 TRP 42 - HA ASP 46 far 2 44 5 - 4.7-8.4 HE3 TRP 80 - HA ASN 20 far 0 99 0 - 5.3-7.4 HE22 GLN 81 - HA ASN 20 far 0 90 0 - 5.8-12.4 HE3 TRP 48 - HA ASP 46 far 0 39 0 - 6.6-7.2 HH2 TRP 42 - HA ASN 20 far 0 68 0 - 7.6-12.1 HZ3 TRP 42 - HA ASN 20 far 0 85 0 - 8.5-11.2 HE3 TRP 80 - HA ASP 46 far 0 74 0 - 9.8-15.9 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 3 assignments used, quality = 1.00: * HB2 ASN 20 + HA ASN 20 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ASN 20 - HA ASP 46 far 0 77 0 - 8.9-13.2 HG3 GLN 89 - HA ASN 20 far 0 84 0 - 8.9-15.2 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 - 3.5-6.5 HG2 GLN 19 - HA ASN 20 far 0 90 0 - 6.4-6.6 HB2 ASP 53 - HA ASP 46 far 0 49 0 - 8.7-11.0 HB3 ASN 20 - HA ASP 46 far 0 77 0 - 9.8-13.6 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 1.9-4.3 4.4=100 HE21 GLN 19 - HA ASN 20 far 5 100 5 - 5.3-7.9 H LYS 84 - HA ASN 20 far 0 87 0 - 8.6-10.7 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 2.3-2.7 3.6=100 H VAL 21 - HA ASP 46 far 0 77 0 - 8.6-10.8 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 2.7-3.9 4.1=100 HE22 GLN 81 - HB2 ASN 20 far 0 90 0 - 6.5-13.9 HE3 TRP 80 - HB2 ASN 20 far 0 99 0 - 6.7-9.3 HH2 TRP 42 - HB2 ASN 20 far 0 68 0 - 7.7-14.0 HZ3 TRP 42 - HB2 ASN 20 far 0 85 0 - 8.0-13.4 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 2.2-3.0 2.9=100 HA ASP 46 - HB2 ASN 20 far 0 90 0 - 8.9-13.2 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 - 5.7-7.9 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 2.1-3.5 3.5=100 HE21 GLN 19 - HB2 ASN 20 far 5 100 5 - 4.5-8.9 HD21 ASN 108 - HB2 ASN 20 far 0 100 0 - 9.3-31.3 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 3.4-4.1 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 1.9-3.6 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 - 9.8-13.6 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 1 assignment used, quality = 1.00: * HB2 ASN 20 + HB3 ASN 20 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: * HD21 ASN 20 + HB3 ASN 20 OK 100 100 100 100 2.1-3.5 3.5=100 HE21 GLN 19 - HB3 ASN 20 poor 6 100 25 25 4.6-9.0 6247/4.1=20, 8864/8596=3 HD21 ASN 108 - HB3 ASN 20 far 0 100 0 - 9.3-31.2 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 2.0-4.1 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 4.6-5.4 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 2.5-2.6 3.0=100 QB ALA 95 - HA VAL 21 far 0 100 0 - 7.4-9.4 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 3.2-3.2 3.2=100 QG2 ILE 61 - HA SER 9 far 0 46 0 - 5.6-7.7 QG2 VAL 76 - HA VAL 21 far 0 96 0 - 7.9-8.8 QD2 LEU 55 - HA SER 9 far 0 55 0 - 7.9-8.9 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 0 63 0 - 4.6-5.3 QG2 VAL 29 - HA SER 9 far 0 46 0 - 6.7-7.3 QD1 ILE 90 - HA VAL 21 far 0 65 0 - 9.1-13.4 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 2.2-2.3 3.5=99, 594/3.2=46...(4) H HIS 7 - HA SER 9 far 0 60 0 - 7.4-8.5 H ASN 78 - HA VAL 21 far 0 100 0 - 10.0-11.1 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 2.5-2.6 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 - 7.4-8.3 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 - 8.2-12.7 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 2.0-2.7 6267=100, 3.6/8872=30...(5) 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 3.2-3.2 3.2=100 HA ASP 82 - QG1 VAL 21 far 0 77 0 - 8.5-9.6 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 - 6.4-8.4 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 2.1-2.1 2.1=100 QD1 ILE 90 - QG1 VAL 21 far 0 65 0 - 7.7-12.0 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 3.3-3.9 4.3=100 H ASN 78 + QG1 VAL 21 OK 34 100 35 99 5.6-6.5 3.6/8511=83, 3.9/8865=71...(7) H ASP 82 - QG1 VAL 21 far 0 100 0 - 6.4-7.5 H THR 74 - QG1 VAL 21 far 0 95 0 - 8.5-9.1 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 3.8-4.1 4.0=100 H GLY 106 - QG2 VAL 21 far 0 95 0 - 9.9-15.1 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 - 9.2-10.3 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 - 4.7-6.7 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 2.1-2.1 2.1=100 QG2 VAL 76 - QG2 VAL 21 far 0 96 0 - 4.7-5.4 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 = 0.95: * H ALA 22 + QG2 VAL 21 OK 95 100 100 95 2.0-2.7 6275=78, 576/3.2=60...(8) H ASN 78 - QG2 VAL 21 far 0 100 0 - 6.0-7.5 H ASP 82 - QG2 VAL 21 far 0 100 0 - 6.9-8.0 H THR 74 - QG2 VAL 21 far 0 95 0 - 8.8-9.7 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 - 5.3-6.9 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 2.2-2.5 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 2.3-2.6 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 - 5.9-7.0 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 2.2-2.8 3.7=74, 6281/2.1=62...(8) 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 2.5-2.5 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 9 assignments used, quality = 1.00: * QG2 ILE 23 + HA ILE 23 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 102 - HA ILE 23 far 0 65 0 - 6.5-7.6 QD1 LEU 17 - HA ILE 23 far 0 71 0 - 6.6-8.4 HG LEU 15 - HA ILE 23 far 0 61 0 - 6.8-7.8 QD1 LEU 109 - HA ILE 23 far 0 61 0 - 7.6-18.2 QG2 VAL 69 - HA ILE 23 far 0 87 0 - 8.6-9.8 QD2 LEU 17 - HA ILE 23 far 0 57 0 - 8.8-10.2 QD1 ILE 11 - HA ILE 23 far 0 63 0 - 9.9-10.6 QD2 LEU 36 - HA ILE 23 far 0 98 0 - 9.9-11.1 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 - 7.9-8.2 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 97 100 100 97 4.9-6.3 8128/4.9=77, 4.0/8829=71...(4) 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 5 assignments used, quality = 1.00: * QD1 ILE 23 + HA ILE 23 OK 100 100 100 100 4.1-4.2 4.2=97, 625/620=90...(18) QG2 VAL 69 - HA ILE 23 far 0 85 0 - 8.6-9.8 QD2 LEU 109 - HA ILE 23 far 0 100 0 - 9.1-18.7 QD1 ILE 11 - HA ILE 23 far 0 98 0 - 9.9-10.6 QD2 LEU 36 - HA ILE 23 far 0 65 0 - 9.9-11.1 Violated in 18 structures by 0.04 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 2.2-2.5 6292=100, 6294/620=52...(13) H LEU 15 + HA ILE 23 OK 66 82 100 81 3.1-3.9 4.2/8084=29, 4.2/8814=27...(8) H TRP 80 - HA ILE 23 far 0 61 0 - 9.7-10.6 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 3.8-3.9 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 2.5-2.5 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 8 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 - 5.8-6.8 QG2 VAL 69 - HB ILE 23 far 0 87 0 - 6.9-8.1 QD1 LEU 17 - HB ILE 23 far 0 71 0 - 8.5-10.1 QD2 LEU 36 - HB ILE 23 far 0 98 0 - 9.1-10.3 HG LEU 15 - HB ILE 23 far 0 61 0 - 9.2-10.2 QD1 LEU 109 - HB ILE 23 far 0 61 0 - 9.5-19.5 HG2 LYS 52 - HB ILE 23 far 0 99 0 - 9.8-11.6 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 - 6.6-7.0 HG LEU 55 - HB ILE 23 far 0 88 0 - 9.5-10.6 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 2 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 - 7.3-8.7 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 4 assignments used, quality = 1.00: * QD1 ILE 23 + HB ILE 23 OK 100 100 100 100 2.1-2.4 645=100, 625/2.1=78...(19) QG2 VAL 69 - HB ILE 23 far 0 85 0 - 6.9-8.1 QD2 LEU 36 - HB ILE 23 far 0 65 0 - 9.1-10.3 HG2 LYS 52 - HB ILE 23 far 0 59 0 - 9.8-11.6 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 2.1-2.8 6293=100, 6294/2.1=77...(19) H LEU 15 - HB ILE 23 far 0 82 0 - 5.4-6.0 H ASN 71 - HB ILE 23 far 0 92 0 - 9.5-10.2 H TRP 80 - HB ILE 23 far 0 61 0 - 9.8-10.5 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 2.9-3.3 6285=70, 3.0/620=63...(13) H ILE 90 + QG2 ILE 90 OK 73 80 100 91 1.9-4.0 4.0=67, 3570/3.2=30...(8) H ASN 85 - QG2 ILE 90 far 0 50 0 - 8.9-11.3 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 1 assignment used, quality = 1.00: * HA ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.2-2.4 3.2=81, 6292/6294=40...(25) 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 3 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 - 8.9-9.3 HG LEU 55 - QG2 ILE 23 far 0 75 0 - 9.7-10.7 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): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 23 + QG2 ILE 23 OK 100 100 100 100 3.1-3.2 3.2=96, 2.1/646=81...(20) HB3 LYS 88 + QG2 ILE 90 OK 26 60 60 72 2.8-6.5 3.0/10076=33...(7) HB2 GLN 96 - QG2 ILE 90 far 0 88 0 - 6.2-10.5 HB VAL 25 - QG2 ILE 23 far 0 98 0 - 7.5-7.9 HB3 LEU 36 - QG2 ILE 28 far 0 71 0 - 8.9-9.3 HG LEU 55 - QG2 ILE 23 far 0 88 0 - 9.7-10.7 Violated in 5 structures by 0.00 A. Peak 624 from cnoeabs.peaks (1.23, 0.80, 17.01 ppm; 3.09 A): 1 out of 9 assignments used, quality = 1.00: * HG13 ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.1-2.4 3.2=91, 2.1/646=79...(21) HG2 LYS 88 - QG2 ILE 90 far 6 58 10 - 3.5-8.7 HB2 LEU 83 - QG2 ILE 90 far 0 86 0 - 4.3-7.0 HB3 LEU 15 - QG2 ILE 23 far 0 100 0 - 5.1-6.4 HD2 LYS 84 - QG2 ILE 90 far 0 65 0 - 7.8-12.5 HG2 LYS 84 - QG2 ILE 90 far 0 72 0 - 9.0-12.9 HB3 LEU 15 - QG2 ILE 90 far 0 87 0 - 9.0-14.4 HD2 LYS 52 - QG2 ILE 23 far 0 96 0 - 9.7-10.9 HD2 LYS 84 - QG2 ILE 23 far 0 81 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (0.75, 0.80, 17.01 ppm; 2.40 A): 1 out of 13 assignments used, quality = 1.00: * QD1 ILE 23 + QG2 ILE 23 OK 100 100 100 100 1.9-2.5 646=100, 645/2.1=40...(20) QD1 ILE 11 - QG2 ILE 28 far 0 87 0 - 3.7-4.4 QG2 VAL 29 - QG2 ILE 28 far 0 66 0 - 3.9-4.0 QG1 VAL 29 - QG2 ILE 28 far 0 91 0 - 4.5-4.6 QD2 LEU 36 - QG2 ILE 28 far 0 54 0 - 7.0-7.8 QG2 VAL 69 - QG2 ILE 23 far 0 85 0 - 7.1-8.2 QG2 ILE 90 - QG2 ILE 23 far 0 82 0 - 8.2-12.3 QG2 VAL 69 - QG2 ILE 28 far 0 72 0 - 8.7-9.7 QD2 LEU 109 - QG2 ILE 23 far 0 100 0 - 8.9-15.9 QD2 LEU 109 - QG2 ILE 28 far 0 91 0 - 9.1-23.9 HG2 LYS 52 - QG2 ILE 23 far 0 59 0 - 9.3-10.7 QD2 LEU 36 - QG2 ILE 23 far 0 65 0 - 9.3-10.3 QD1 ILE 11 - QG2 ILE 23 far 0 98 0 - 9.5-10.1 Violated in 2 structures by 0.01 A. Peak 626 from cnoeabs.peaks (8.92, 0.80, 17.01 ppm; 3.30 A): 3 out of 7 assignments used, quality = 1.00: * H ALA 24 + QG2 ILE 23 OK 100 100 100 100 3.5-3.7 6294=97, 6292/620=56...(17) H LEU 15 + QG2 ILE 23 OK 64 82 100 77 3.4-4.2 3.6/10770=36, 10804=25...(8) H GLY 30 + QG2 ILE 28 OK 21 82 45 56 3.5-4.4 4.6/6369=30, 2.9/9092=22...(4) H TRP 80 - QG2 ILE 23 far 0 61 0 - 6.3-6.9 H TRP 80 - QG2 ILE 90 far 0 48 0 - 6.8-9.8 H LEU 15 - QG2 ILE 90 far 0 66 0 - 8.2-13.8 H ASN 71 - QG2 ILE 23 far 0 92 0 - 8.6-9.3 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 1 assignment used, quality = 1.00: * H ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.5-3.0 6286=88, 635/1.8=80...(14) 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...(17) HB3 LEU 36 - HG LEU 55 far 0 57 0 - 6.4-7.2 HG LEU 55 - HG12 ILE 23 far 0 75 0 - 9.2-9.9 HB ILE 67 - HG LEU 55 far 0 40 0 - 9.3-10.6 HB ILE 23 - HG LEU 55 far 0 80 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 630 from cnoeabs.peaks (0.80, 1.72, 25.35 ppm; 3.20 A): 3 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 QG2 VAL 69 + HG LEU 55 OK 51 63 95 86 3.5-4.1 ~8451=35, ~10472=29...(13) HB3 LEU 55 + HG LEU 55 OK 48 48 100 100 2.3-3.0 3.0=100 QD2 LEU 36 - HG LEU 55 poor 15 75 20 - 3.8-4.4 HG2 LYS 52 - HG LEU 55 far 0 77 0 - 5.7-6.7 QD1 ILE 67 - HG LEU 55 far 0 80 0 - 6.3-7.8 QG2 VAL 69 - HG12 ILE 23 far 0 87 0 - 7.6-8.4 QG2 VAL 102 - HG12 ILE 23 far 0 65 0 - 8.0-8.9 QD1 LEU 17 - HG12 ILE 23 far 0 71 0 - 8.5-9.7 QD1 LEU 109 - HG12 ILE 23 far 0 61 0 - 9.0-20.7 HG2 LYS 52 - HG12 ILE 23 far 0 99 0 - 9.1-10.4 QD2 LEU 36 - HG12 ILE 23 far 0 98 0 - 9.1-10.6 QG2 ILE 23 - HG LEU 55 far 0 80 0 - 9.7-10.7 HG LEU 15 - HG12 ILE 23 far 0 61 0 - 9.8-10.8 QG2 VAL 6 - HG LEU 55 far 0 47 0 - 9.9-14.7 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 HB3 LEU 15 - HG12 ILE 23 far 0 100 0 - 7.3-8.9 HD2 LYS 52 - HG LEU 55 far 0 73 0 - 7.8-8.7 HD2 LYS 52 - HG12 ILE 23 far 0 96 0 - 9.7-11.1 HG12 ILE 67 - HG LEU 55 far 0 69 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 633 from cnoeabs.peaks (0.75, 1.72, 25.35 ppm; 3.06 A): 3 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 48 62 95 82 3.5-4.1 ~8451=32, ~10472=26...(11) QD2 LEU 36 - HG LEU 55 far 2 45 5 - 3.8-4.4 HG2 LYS 52 - HG LEU 55 far 0 40 0 - 5.7-6.7 QD1 ILE 23 - HG LEU 55 far 0 80 0 - 7.2-8.4 QG2 VAL 69 - HG12 ILE 23 far 0 85 0 - 7.6-8.4 HG2 LYS 52 - HG12 ILE 23 far 0 59 0 - 9.1-10.4 QD2 LEU 36 - HG12 ILE 23 far 0 65 0 - 9.1-10.6 QD2 LEU 109 - HG12 ILE 23 far 0 100 0 - 9.9-20.9 Violated in 0 structures by 0.00 A. Peak 634 from cnoeabs.peaks (8.92, 1.72, 25.35 ppm; 5.37 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 24 + HG12 ILE 23 OK 100 100 100 100 3.5-4.2 6295=100, 650/2.1=98...(12) H LEU 15 - HG12 ILE 23 far 0 82 0 - 6.4-7.1 H ASN 71 - HG LEU 55 far 0 68 0 - 8.8-9.7 H ALA 24 - HG LEU 55 far 0 80 0 - 9.3-10.2 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 2.2-3.0 6287=94, 627/1.8=68...(12) H ILE 90 - HG2 LYS 88 far 2 40 5 - 4.3-8.1 H ASN 85 - HG2 LYS 88 far 0 23 0 - 6.4-9.1 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 10 assignments used, quality = 1.00: * QG2 ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.1-2.4 3.2=100 QG2 ILE 90 - HG2 LYS 88 far 4 36 10 - 3.5-8.7 QD1 LEU 17 - HG13 ILE 23 far 0 71 0 - 7.6-9.1 QG2 VAL 102 - HG13 ILE 23 far 0 65 0 - 7.8-8.8 QG2 VAL 69 - HG13 ILE 23 far 0 87 0 - 8.5-9.6 HB2 LYS 84 - HG2 LYS 88 far 0 24 0 - 8.5-11.5 QD1 LEU 109 - HG13 ILE 23 far 0 61 0 - 9.4-20.6 HG LEU 15 - HG13 ILE 23 far 0 61 0 - 9.4-10.8 QD2 LEU 17 - HG13 ILE 23 far 0 57 0 - 9.7-11.2 HG2 LYS 52 - HG13 ILE 23 far 0 99 0 - 9.8-11.4 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 2.3-3.0 3.0=94, 3418/1.8=49...(35) HB VAL 25 - HG13 ILE 23 far 0 98 0 - 8.4-9.0 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 3 31 10 - 3.5-8.7 QG2 VAL 69 - HG13 ILE 23 far 0 85 0 - 8.5-9.6 HG2 LYS 52 - HG13 ILE 23 far 0 59 0 - 9.8-11.4 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 3 assignments used, quality = 1.00: * H ALA 24 + HG13 ILE 23 OK 100 100 100 100 4.5-5.2 650/2.1=99, 6294/624=97...(11) H LEU 15 + HG13 ILE 23 OK 58 82 80 88 6.0-6.8 10804/624=64...(4) H TRP 80 - HG13 ILE 23 far 0 61 0 - 9.2-10.5 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...(12) Violated in 8 structures by 0.02 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 - 9.9-10.6 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 5 assignments used, quality = 1.00: * HB ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.1-2.4 617=90, 2.1/646=74...(18) HB3 LEU 36 - QD1 ILE 11 far 0 73 0 - 6.0-7.6 HB3 PRO 35 - QD1 ILE 11 far 0 87 0 - 7.2-9.6 HG LEU 55 - QD1 ILE 23 far 0 75 0 - 7.2-8.4 HB3 LEU 36 - QD1 ILE 23 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 646 from cnoeabs.peaks (0.80, 0.75, 13.70 ppm; 2.40 A): 1 out of 19 assignments used, quality = 1.00: * QG2 ILE 23 + QD1 ILE 23 OK 100 100 100 100 1.9-2.5 625=100, 2.1/645=40...(18) QG2 ILE 28 - QD1 ILE 11 far 0 83 0 - 3.7-4.4 QG2 VAL 69 - QD1 ILE 23 far 0 87 0 - 5.5-6.6 QD2 LEU 36 - QD1 ILE 11 far 0 91 0 - 5.8-6.9 QG2 VAL 102 - QD1 ILE 23 far 0 65 0 - 5.9-6.7 QD1 LEU 109 - QD1 ILE 11 far 0 55 0 - 6.3-19.6 HG2 LYS 52 - QD1 ILE 23 far 0 99 0 - 6.4-7.8 QG2 VAL 102 - QD1 ILE 11 far 0 58 0 - 7.3-8.3 QG2 VAL 69 - QD1 ILE 11 far 0 79 0 - 7.4-8.0 QD2 LEU 36 - QD1 ILE 23 far 0 98 0 - 7.9-9.0 QD1 LEU 17 - QD1 ILE 23 far 0 71 0 - 7.9-9.3 QG2 VAL 6 - QD1 ILE 11 far 0 60 0 - 8.3-9.7 QD1 ILE 67 - QD1 ILE 23 far 0 100 0 - 8.7-9.5 HB3 LEU 55 - QD1 ILE 23 far 0 70 0 - 9.1-10.8 QD1 LEU 109 - QD1 ILE 23 far 0 61 0 - 9.2-17.9 QG2 ILE 23 - QD1 ILE 11 far 0 95 0 - 9.5-10.1 HG LEU 15 - QD1 ILE 23 far 0 61 0 - 9.6-10.4 QD2 LEU 17 - QD1 ILE 23 far 0 57 0 - 9.6-10.9 QD1 ILE 11 - QD1 ILE 23 far 0 63 0 - 9.7-10.4 Violated in 2 structures by 0.01 A. Peak 647 from cnoeabs.peaks (1.72, 0.75, 13.70 ppm; 2.88 A): 1 out of 7 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 - 5.8-6.6 HB3 LEU 36 - QD1 ILE 11 far 0 76 0 - 6.0-7.6 HB3 PRO 35 - QD1 ILE 11 far 0 58 0 - 7.2-9.6 HG LEU 55 - QD1 ILE 23 far 0 88 0 - 7.2-8.4 HB VAL 25 - QD1 ILE 11 far 0 91 0 - 7.5-8.1 HB3 LEU 36 - QD1 ILE 23 far 0 84 0 - 9.1-10.3 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 - 6.9-7.9 HB3 LEU 15 - QD1 ILE 23 far 0 100 0 - 7.7-9.0 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 3.7-4.2 6294/625=81, 6297=74...(14) H LEU 15 - QD1 ILE 23 far 0 82 0 - 6.2-7.0 H ASN 71 - QD1 ILE 23 far 0 92 0 - 7.3-8.1 H TRP 80 - QD1 ILE 23 far 0 61 0 - 8.0-9.2 H GLY 30 - QD1 ILE 11 far 0 88 0 - 8.2-8.8 H ALA 24 - QD1 ILE 11 far 0 95 0 - 8.5-9.1 Violated in 12 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 - 7.2-8.0 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 - 7.1-8.3 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 = 1.00: * H VAL 25 + HA ALA 24 OK 100 100 100 100 2.5-2.6 6303=100, 6304/2.1=67...(11) Violated in 0 structures by 0.00 A. Peak 655 from cnoeabs.peaks (8.92, 0.20, 23.38 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + QB ALA 24 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 15 - QB ALA 24 far 0 82 0 - 5.1-6.1 Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (4.25, 0.20, 23.38 ppm; 3.45 A): 1 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 lone 11 98 100 11 3.1-3.8 10741/8147=6, 9183/10312=5 HA LEU 109 - QB ALA 24 far 0 100 0 - 6.0-22.1 HA ALA 47 - QB ALA 24 far 0 85 0 - 6.7-7.5 HA VAL 102 - QB ALA 24 far 0 99 0 - 7.3-8.4 HA3 GLY 106 - QB ALA 24 far 0 93 0 - 8.7-16.0 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 1 assignment used, quality = 1.00: * H VAL 25 + QB ALA 24 OK 100 100 100 100 2.2-2.4 3.5=100 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 4 assignments used, quality = 1.00: * HB VAL 25 + HA VAL 25 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 36 + HA VAL 25 OK 58 59 100 98 5.0-5.8 ~8944=50, ~8945=43...(11) HG LEU 55 - HA VAL 25 far 0 65 0 - 6.9-7.8 HG12 ILE 23 - HA VAL 25 far 0 98 0 - 7.1-7.8 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 2.0-2.2 3.2=100 QD1 LEU 12 + HA VAL 25 OK 86 100 100 86 3.3-3.8 672=42, 3.8/10292=37...(8) QD1 LEU 51 + HA VAL 25 OK 64 99 75 86 3.8-5.3 680/678=29, 668/3.0=27...(13) QG1 VAL 103 - HA VAL 25 far 0 87 0 - 4.5-7.3 QG2 ILE 11 - HA VAL 25 far 0 100 0 - 5.2-5.7 QG2 VAL 102 - HA VAL 25 far 0 99 0 - 7.1-7.9 QD1 LEU 109 - HA VAL 25 far 0 100 0 - 8.7-22.3 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (0.97, 5.11, 60.23 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 25 + HA VAL 25 OK 100 100 100 100 2.6-2.7 3.2=100 QG2 THR 37 - HA VAL 25 far 9 90 10 - 4.3-5.3 HG13 ILE 28 - HA VAL 25 far 0 91 0 - 7.8-8.7 QG1 VAL 14 - HA VAL 25 far 0 82 0 - 8.1-8.9 QG1 VAL 76 - HA VAL 25 far 0 70 0 - 8.8-9.4 HG3 LYS 52 - HA VAL 25 far 0 68 0 - 10.0-13.0 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 2.1-2.2 6312=100, 6315/678=57...(12) H ILE 11 + HA VAL 25 OK 40 73 90 60 4.1-4.3 8756/678=39, 676/3.2=20...(4) H SER 34 - HA VAL 25 far 0 98 0 - 8.6-10.0 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 2.6-2.7 6306=100, 671/2.1=45...(9) HZ2 TRP 16 - HB3 LYS 88 far 0 79 0 - 5.1-8.4 HZ3 TRP 16 - HB3 LYS 88 far 0 92 0 - 6.3-9.6 HE22 GLN 89 - HB3 LYS 88 far 0 85 0 - 6.8-9.3 HZ2 TRP 60 - HB VAL 25 far 0 98 0 - 9.0-9.8 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 3.0-3.0 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): 2 out of 7 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 88 99 95 94 1.9-4.0 673=34, 680/2.1=32...(22) QD1 LEU 12 - HB VAL 25 far 0 100 0 - 3.9-4.8 QG1 VAL 103 - HB VAL 25 far 0 87 0 - 7.0-9.7 HB2 LYS 84 - HB3 LYS 88 far 0 91 0 - 7.2-10.7 QG2 ILE 11 - HB VAL 25 far 0 100 0 - 7.5-7.9 QG2 VAL 102 - HB VAL 25 far 0 99 0 - 8.8-9.6 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 6 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 72 90 100 81 2.0-3.2 8263=32, 8266/6306=27...(13) HG3 LYS 52 - HB VAL 25 far 0 68 0 - 8.0-10.6 HG13 ILE 28 - HB VAL 25 far 0 91 0 - 9.3-10.4 QG1 VAL 14 - HB VAL 25 far 0 82 0 - 9.5-10.6 QG1 VAL 76 - HB3 LYS 88 far 0 60 0 - 9.9-11.2 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 4.2-4.5 4.4=100 H ILE 11 + HB VAL 25 OK 47 73 70 92 5.3-5.8 8756/2.1=72, 676/2.1=39...(6) H SER 34 - HB VAL 25 far 0 98 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 671 from cnoeabs.peaks (7.45, 0.85, 24.01 ppm; 3.39 A): 2 out of 7 assignments used, quality = 0.99: * H VAL 25 + QG2 VAL 25 OK 98 100 100 98 3.4-3.6 6306/2.1=63, 4.0=61...(10) H VAL 25 + QD1 LEU 51 OK 71 83 95 90 3.3-4.3 6307=46, 8267/9195=29...(10) H VAL 25 - QD1 LEU 12 far 0 99 0 - 4.5-5.0 HZ2 TRP 60 - QD1 LEU 51 far 0 78 0 - 7.9-11.0 HZ2 TRP 60 - QG2 VAL 25 far 0 98 0 - 8.8-9.5 HZ3 TRP 16 - QD1 LEU 12 far 0 98 0 - 9.1-12.4 HZ2 TRP 16 - QD1 LEU 12 far 0 86 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 672 from cnoeabs.peaks (5.11, 0.85, 24.01 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 25 + QG2 VAL 25 OK 99 100 100 99 2.0-2.2 3.2=84, 678/2.1=62...(12) HA VAL 25 + QD1 LEU 12 OK 72 99 100 73 3.3-3.8 10292/3.8=28, 662=24...(8) HA VAL 25 - QD1 LEU 51 poor 17 83 20 - 3.8-5.3 HA ASP 46 - QD1 LEU 51 far 0 68 0 - 6.7-10.0 HA PHE 99 - QD1 LEU 12 far 0 99 0 - 9.0-9.8 HA ASP 46 - QD1 LEU 12 far 0 86 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (1.71, 0.85, 24.01 ppm; 2.63 A): 3 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 HB VAL 25 + QD1 LEU 51 OK 65 83 90 87 1.9-4.0 668=31, 2.1/680=25...(22) HG LEU 55 + QD1 LEU 51 OK 29 47 90 67 1.9-5.5 2.1/8071=29...(13) HG12 ILE 23 - QD1 LEU 51 far 8 78 10 - 2.4-5.9 HB VAL 25 - QD1 LEU 12 far 0 99 0 - 3.9-4.8 HG LEU 55 - QG2 VAL 25 far 0 65 0 - 3.9-4.7 HG12 ILE 23 - QD1 LEU 12 far 0 95 0 - 4.0-4.8 HB3 LEU 36 - QG2 VAL 25 far 0 59 0 - 4.9-5.7 HB3 LEU 36 - QD1 LEU 51 far 0 43 0 - 5.1-7.2 HG12 ILE 23 - QG2 VAL 25 far 0 98 0 - 5.3-6.0 HB3 ARG 66 - QD1 LEU 51 far 0 81 0 - 5.5-9.7 HG LEU 55 - QD1 LEU 12 far 0 62 0 - 6.3-7.7 HB3 ARG 66 - QG2 VAL 25 far 0 100 0 - 6.4-7.4 HB3 LEU 36 - QD1 LEU 12 far 0 57 0 - 7.3-8.2 HB3 ARG 66 - QD1 LEU 12 far 0 98 0 - 8.6-10.1 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): 3 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 QG1 VAL 25 + QD1 LEU 51 OK 62 83 90 83 2.4-5.0 680=38, 10911/2.1=30...(21) QG2 THR 37 + QD1 LEU 51 OK 51 68 90 82 2.3-4.1 8257=21, 10400/8156=16...(18) QG2 THR 37 - QG2 VAL 25 far 0 90 0 - 3.4-4.2 HG3 LYS 52 - QD1 LEU 51 far 0 49 0 - 4.0-7.6 QG1 VAL 25 - QD1 LEU 12 far 0 99 0 - 4.2-4.8 QG1 VAL 76 - QD1 LEU 12 far 0 66 0 - 4.5-5.3 QG1 VAL 14 - QD1 LEU 12 far 0 79 0 - 4.8-5.9 QG2 THR 37 - QD1 LEU 12 far 0 86 0 - 5.5-6.5 HG3 LYS 52 - QG2 VAL 25 far 0 68 0 - 6.1-8.7 QG2 THR 74 - QD1 LEU 12 far 0 95 0 - 6.8-7.6 QG1 VAL 14 - QD1 LEU 51 far 0 61 0 - 7.0-9.3 HG3 LYS 52 - QD1 LEU 12 far 0 64 0 - 7.1-10.3 QG1 VAL 14 - QG2 VAL 25 far 0 82 0 - 7.2-8.0 QG1 VAL 76 - QD1 LEU 51 far 0 51 0 - 7.2-9.0 QG1 VAL 76 - QG2 VAL 25 far 0 70 0 - 7.3-7.9 HG13 ILE 28 - QG2 VAL 25 far 0 91 0 - 7.4-8.2 HB2 LEU 15 - QD1 LEU 12 far 0 91 0 - 7.8-9.0 HB2 LEU 15 - QD1 LEU 51 far 0 73 0 - 8.4-11.3 QG2 THR 74 - QD1 LEU 51 far 0 78 0 - 8.5-9.5 QG2 THR 74 - QG2 VAL 25 far 0 98 0 - 8.7-9.3 HG13 ILE 28 - QD1 LEU 12 far 0 88 0 - 9.3-10.0 HB2 LEU 15 - QG2 VAL 25 far 0 94 0 - 9.4-10.6 HG13 ILE 28 - QD1 LEU 51 far 0 70 0 - 9.5-12.3 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 100 100 100 100 3.4-3.6 6314=100, 6315/2.1=75...(13) H ILE 11 + QG2 VAL 25 OK 67 73 100 92 3.9-4.1 8756/2.1=51, 6089=35...(10) H ASP 26 - QD1 LEU 12 far 0 99 0 - 4.9-5.4 H ASP 26 - QD1 LEU 51 far 0 83 0 - 5.3-7.1 H ILE 11 - QD1 LEU 51 far 0 54 0 - 5.8-8.5 H ILE 11 - QD1 LEU 12 far 0 70 0 - 6.0-6.3 H SER 34 - QG2 VAL 25 far 0 98 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (7.45, 0.97, 22.57 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 25 + QG1 VAL 25 OK 100 100 100 100 3.6-3.7 4.0=100 HZ3 TRP 16 + QG1 VAL 14 OK 34 49 80 86 3.4-6.7 8840=27, 2.5/8839=27...(9) HZ2 TRP 16 - QG1 VAL 14 poor 12 40 30 - 4.4-7.5 HZ2 TRP 60 - QG1 VAL 25 far 0 98 0 - 6.3-7.1 H GLY 97 - QG1 VAL 14 far 0 39 0 - 7.8-9.6 H VAL 25 - QG1 VAL 14 far 0 51 0 - 8.4-9.4 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 2.6-2.7 3.2=85, 6312/6315=47...(15) HA PHE 99 - QG1 VAL 14 far 0 51 0 - 7.4-9.1 HA ASN 20 - QG1 VAL 14 far 0 51 0 - 7.8-9.1 HA VAL 25 - QG1 VAL 14 far 0 51 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 679 from cnoeabs.peaks (1.71, 0.97, 22.57 ppm; 2.88 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 25 + QG1 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 36 + QG1 VAL 25 OK 51 59 100 85 2.2-3.1 3.0/8944=34, 1.8/8945=28...(13) HG LEU 55 - QG1 VAL 25 poor 20 65 30 - 3.6-4.3 HG12 ILE 23 - QG1 VAL 14 far 0 47 0 - 5.8-7.4 HB3 ARG 66 - QG1 VAL 25 far 0 100 0 - 6.0-7.3 HB2 GLN 96 - QG1 VAL 14 far 0 45 0 - 6.5-9.7 HG12 ILE 23 - QG1 VAL 25 far 0 98 0 - 7.5-8.2 HB VAL 25 - QG1 VAL 14 far 0 51 0 - 9.5-10.6 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 20 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 75 99 90 84 2.4-5.0 2.1/10911=33, 675=29...(23) QD1 LEU 12 - QG1 VAL 25 far 0 100 0 - 4.2-4.8 QG2 VAL 102 - QG1 VAL 14 far 0 49 0 - 4.2-5.3 QG1 VAL 103 - QG1 VAL 14 far 0 38 0 - 4.7-7.4 QD1 LEU 12 - QG1 VAL 14 far 0 51 0 - 4.8-5.9 QG2 ILE 11 - QG1 VAL 25 far 0 100 0 - 5.1-5.5 HG LEU 15 - QG1 VAL 14 far 0 50 0 - 5.2-6.1 QG1 VAL 103 - QG1 VAL 25 far 0 87 0 - 5.4-8.0 QD1 LEU 17 - QG1 VAL 14 far 0 48 0 - 5.5-6.9 QD2 LEU 17 - QG1 VAL 14 far 0 50 0 - 6.7-7.6 QD1 LEU 51 - QG1 VAL 14 far 0 48 0 - 7.0-9.3 QD1 LEU 109 - QG1 VAL 14 far 0 50 0 - 7.0-13.8 QG2 VAL 25 - QG1 VAL 14 far 0 51 0 - 7.2-8.0 HD2 LYS 98 - QG1 VAL 14 far 0 42 0 - 7.3-9.9 QG2 VAL 102 - QG1 VAL 25 far 0 99 0 - 7.5-8.2 QG2 VAL 6 - QG1 VAL 25 far 0 99 0 - 7.7-10.4 QG2 ILE 11 - QG1 VAL 14 far 0 50 0 - 7.9-8.8 QG1 VAL 6 - QG1 VAL 25 far 0 100 0 - 8.6-12.1 QD1 LEU 109 - QG1 VAL 25 far 0 100 0 - 8.9-20.8 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 2.3-2.9 6315=98, 6314/2.1=56...(18) H ILE 11 + QG1 VAL 25 OK 69 73 100 95 2.3-2.9 8756=60, 6082/8154=27...(17) H SER 34 - QG1 VAL 25 far 0 98 0 - 6.8-7.7 H ASP 26 - QG1 VAL 14 far 0 51 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (9.00, 5.31, 52.61 ppm; 3.87 A): 2 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 ILE 11 + HA ASP 26 OK 62 73 100 84 4.4-4.6 9016/9003=24...(13) H SER 34 - HA ASP 26 far 0 98 0 - 4.8-6.3 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 2.7-3.0 3.0=100 HB3 ASP 26 + HA ASP 26 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 54 - HA ASP 26 far 0 84 0 - 8.4-10.3 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 2.6-3.0 3.0=100 HB2 ASP 26 + HA ASP 26 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 GLU 54 - HA ASP 26 far 0 91 0 - 8.4-10.3 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 2.2-2.5 6322=100, 6323/3.0=31...(19) H LEU 12 - HA ASP 26 far 0 95 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 688 from cnoeabs.peaks (9.00, 2.32, 43.62 ppm; 3.71 A): 5 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB2 ASP 26 OK 95 100 100 95 2.3-3.5 4.0=78, 6317/1.8=40...(12) H ASP 26 + HB3 ASP 26 OK 95 100 100 95 2.2-3.7 4.0=78, 6317/1.8=40...(11) H SER 34 + HB3 ASP 26 OK 82 98 85 99 3.4-6.4 8216=83, 6426/8217=63...(6) H ILE 11 + HB2 ASP 26 OK 66 73 100 90 3.6-4.3 4.0/11205=43...(12) H ILE 11 + HB3 ASP 26 OK 58 73 95 83 3.8-4.6 4.0/8049=22, 683/3.0=20...(11) H SER 34 - HB2 ASP 26 far 5 98 5 - 3.9-6.4 Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (5.31, 2.32, 43.62 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB2 ASP 26 OK 100 100 100 100 2.7-3.0 3.0=100 HA ASP 26 + HB3 ASP 26 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 10 - HB2 ASP 26 far 0 99 0 - 4.8-5.5 HA PHE 10 - HB3 ASP 26 far 0 99 0 - 4.9-6.0 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 2.2-4.3 6322/3.0=75, 4.4=69...(18) * H GLN 27 + HB2 ASP 26 OK 99 100 100 99 3.0-4.3 6322/3.0=75, 4.4=69...(17) H LEU 12 + HB2 ASP 26 OK 68 95 80 89 4.2-6.0 6098/11205=56...(8) H LEU 12 - HB3 ASP 26 far 9 94 10 - 4.5-6.6 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (9.00, 2.33, 43.62 ppm; 3.71 A): 5 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB3 ASP 26 OK 95 100 100 95 2.2-3.7 4.0=78, 6317/1.8=40...(11) H ASP 26 + HB2 ASP 26 OK 95 100 100 95 2.3-3.5 4.0=78, 6317/1.8=40...(12) H SER 34 + HB3 ASP 26 OK 83 98 85 99 3.4-6.4 8216=86, 6426/8217=64...(6) H ILE 11 + HB2 ASP 26 OK 66 73 100 90 3.6-4.3 4.0/11205=45...(12) H ILE 11 + HB3 ASP 26 OK 59 73 95 84 3.8-4.6 4.0/8049=23, 683/3.0=20...(11) H SER 34 - HB2 ASP 26 far 5 98 5 - 3.9-6.4 Violated in 0 structures by 0.00 A. Peak 694 from cnoeabs.peaks (5.31, 2.33, 43.62 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB3 ASP 26 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 26 + HB2 ASP 26 OK 100 100 100 100 2.7-3.0 3.0=100 HA PHE 10 - HB2 ASP 26 far 0 99 0 - 4.8-5.5 HA PHE 10 - HB3 ASP 26 far 0 99 0 - 4.9-6.0 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 2.2-4.3 6322/3.0=75, 4.4=69...(18) H GLN 27 + HB2 ASP 26 OK 99 100 100 99 3.0-4.3 6322/3.0=75, 4.4=69...(17) H LEU 12 + HB2 ASP 26 OK 68 94 80 90 4.2-6.0 6098/11205=59...(8) H LEU 12 - HB3 ASP 26 far 9 95 10 - 4.5-6.6 Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (9.18, 5.03, 53.30 ppm; 4.70 A): 1 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 poor 17 56 100 30 5.2-5.4 2.9/10302=24, ~210=6 HE1 TRP 80 - HA LEU 17 poor 8 42 20 - 5.3-11.4 H LEU 12 - HA GLN 27 far 0 95 0 - 7.6-7.9 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 9 assignments used, quality = 1.00: * HB2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 27 + HA GLN 27 OK 100 100 100 100 2.7-3.0 3.0=100 HB VAL 69 - HA GLN 27 far 0 100 0 - 7.6-8.6 HB3 GLN 89 - HA LEU 17 far 0 46 0 - 8.1-13.4 HB ILE 90 - HA LEU 17 far 0 52 0 - 8.2-12.9 HB3 GLN 19 - HA LEU 17 far 0 55 0 - 8.3-9.0 HG13 ILE 90 - HA LEU 17 far 0 46 0 - 8.4-13.8 HB2 GLU 54 - HA GLN 27 far 0 94 0 - 8.9-9.8 HB VAL 6 - HA GLN 27 far 0 93 0 - 9.4-12.8 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 9 assignments used, quality = 1.00: * HB3 GLN 27 + HA GLN 27 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.2-2.3 3.0=100 HB VAL 69 - HA GLN 27 far 0 100 0 - 7.6-8.6 HB3 GLN 89 - HA LEU 17 far 0 43 0 - 8.1-13.4 HB ILE 90 - HA LEU 17 far 0 54 0 - 8.2-12.9 HB3 GLN 19 - HA LEU 17 far 0 56 0 - 8.3-9.0 HG13 ILE 90 - HA LEU 17 far 0 43 0 - 8.4-13.8 HB2 GLU 54 - HA GLN 27 far 0 91 0 - 8.9-9.8 HB VAL 6 - HA GLN 27 far 0 96 0 - 9.4-12.8 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 3.1-3.7 3.9=100 HG3 GLU 110 - HA LEU 17 far 0 46 0 - 7.5-32.9 QE MET 92 - HA LEU 17 far 0 30 0 - 8.0-13.7 HG2 PRO 35 - HA GLN 27 far 0 99 0 - 9.3-10.1 HB2 TYR 39 - HA LEU 17 far 0 28 0 - 9.5-11.6 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 2.9-3.8 3.9=100 HB2 ASN 20 - HA LEU 17 far 0 41 0 - 5.4-8.8 HG2 GLU 110 - HA LEU 17 far 0 47 0 - 7.2-34.5 HB2 PRO 35 - HA GLN 27 far 0 100 0 - 8.2-9.2 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, 6353/3.0=47...(15) H SER 9 - HA GLN 27 far 0 98 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 707 from cnoeabs.peaks (9.18, 1.97, 31.64 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: H GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.2-2.5 4.0=76, 6329/3.0=56...(21) * H GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.2-3.6 4.0=76, 6329/3.0=56...(18) H LEU 12 - HB VAL 69 far 0 72 0 - 5.0-6.2 H GLN 27 - HB VAL 69 far 0 80 0 - 8.6-9.6 H LEU 12 - HB3 PRO 100 far 0 52 0 - 9.0-10.8 H LEU 12 - HB3 GLN 27 far 0 95 0 - 9.5-10.0 H LEU 12 - HB2 GLN 27 far 0 95 0 - 9.6-9.9 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 2.2-2.3 3.0=100 HA GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.7-3.0 3.0=100 HA PRO 35 - HB3 GLN 27 poor 11 93 35 35 4.0-5.7 6325/4.0=17...(5) HA PRO 35 - HB2 GLN 27 far 0 93 0 - 5.5-7.3 HA GLN 27 - HB VAL 69 far 0 80 0 - 7.6-8.6 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 6 assignments used, quality = 1.00: * HG2 GLN 27 + HB2 GLN 27 OK 99 100 100 99 2.3-3.0 3.0=88, 728/1.8=31...(19) HG2 GLN 27 + HB3 GLN 27 OK 99 100 100 99 2.4-3.0 3.0=88, 727/1.8=32...(20) HG2 PRO 35 - HB3 GLN 27 far 0 99 0 - 6.9-8.3 HG2 PRO 35 - HB2 GLN 27 far 0 99 0 - 8.5-9.8 HG2 GLN 27 - HB2 LYS 31 far 0 89 0 - 8.7-13.2 HG3 GLU 110 - HB3 GLN 27 far 0 90 0 - 9.2-28.9 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 9 assignments used, quality = 1.00: * HG3 GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.5-3.0 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 - 6.1-7.7 HB VAL 102 - HB3 PRO 100 far 0 58 0 - 7.4-7.9 HB2 PRO 35 - HB2 GLN 27 far 0 100 0 - 7.6-9.3 HG3 GLN 27 - HB2 LYS 31 far 0 89 0 - 8.7-12.8 HG3 GLN 96 - HB3 PRO 100 far 0 52 0 - 9.1-13.3 HB VAL 102 - HB VAL 69 far 0 80 0 - 9.3-11.7 HG2 GLU 110 - HB3 GLN 27 far 0 93 0 - 9.7-29.5 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 6 assignments used, quality = 1.00: * HE21 GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.9-4.5 4.5=97, 6339/3.0=85...(16) HE21 GLN 27 + HB3 GLN 27 OK 100 100 100 100 4.0-4.7 4.5=97, 6339/3.0=85...(15) QD PHE 104 - HB3 PRO 100 far 0 59 0 - 7.4-9.7 HE21 GLN 27 - HB2 LYS 31 far 0 89 0 - 8.1-14.6 HD1 TRP 60 - HB2 GLN 27 far 0 91 0 - 8.7-9.5 HD1 TRP 60 - HB3 GLN 27 far 0 90 0 - 9.3-10.5 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 9 assignments used, quality = 1.00: * H ILE 28 + HB2 GLN 27 OK 100 100 100 100 3.6-4.2 6352=100, 6351/3.0=82...(11) H ILE 28 + HB3 GLN 27 OK 100 100 100 100 4.4-4.6 6353/1.8=91, 6351/3.0=82...(13) H SER 9 - HB2 GLN 27 far 0 98 0 - 6.0-6.9 H ILE 67 - HB VAL 69 far 0 67 0 - 6.9-7.6 H SER 9 - HB3 GLN 27 far 0 98 0 - 7.2-7.8 H SER 9 - HB2 LYS 31 far 0 85 0 - 8.4-11.2 H ILE 28 - HB VAL 69 far 0 80 0 - 8.5-9.5 H GLU 56 - HB VAL 69 far 0 61 0 - 9.3-9.8 H VAL 14 - HB VAL 69 far 0 62 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (9.18, 1.98, 31.64 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * H GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.2-2.5 4.0=76, 6329/3.0=56...(21) H GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.2-3.6 4.0=76, 6329/3.0=56...(18) H LEU 12 - HB VAL 69 far 0 71 0 - 5.0-6.2 H GLN 27 - HB VAL 69 far 0 80 0 - 8.6-9.6 H LEU 12 - HB3 PRO 100 far 0 54 0 - 9.0-10.8 H LEU 12 - HB3 GLN 27 far 0 95 0 - 9.5-10.0 H LEU 12 - HB2 GLN 27 far 0 95 0 - 9.6-9.9 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 2.7-3.0 3.0=100 HA GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.2-2.3 3.0=100 HA PRO 35 - HB3 GLN 27 poor 11 93 35 35 4.0-5.7 6325/4.0=17...(5) HA PRO 35 - HB2 GLN 27 far 0 93 0 - 5.5-7.3 HA GLN 27 - HB VAL 69 far 0 80 0 - 7.6-8.6 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 6 assignments used, quality = 1.00: HG2 GLN 27 + HB2 GLN 27 OK 99 100 100 99 2.3-3.0 3.0=88, 728/1.8=31...(19) * HG2 GLN 27 + HB3 GLN 27 OK 99 100 100 99 2.4-3.0 3.0=88, 727/1.8=32...(20) HG2 PRO 35 - HB3 GLN 27 far 0 99 0 - 6.9-8.3 HG2 PRO 35 - HB2 GLN 27 far 0 99 0 - 8.5-9.8 HG2 GLN 27 - HB2 LYS 31 far 0 90 0 - 8.7-13.2 HG3 GLU 110 - HB3 GLN 27 far 0 91 0 - 9.2-28.9 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 9 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 2.5-3.0 3.0=100 HB2 PRO 35 - HB3 GLN 27 far 0 100 0 - 6.1-7.7 HB VAL 102 - HB3 PRO 100 far 0 61 0 - 7.4-7.9 HB2 PRO 35 - HB2 GLN 27 far 0 100 0 - 7.6-9.3 HG3 GLN 27 - HB2 LYS 31 far 0 90 0 - 8.7-12.8 HG3 GLN 96 - HB3 PRO 100 far 0 55 0 - 9.1-13.3 HB VAL 102 - HB VAL 69 far 0 79 0 - 9.3-11.7 HG2 GLU 110 - HB3 GLN 27 far 0 93 0 - 9.7-29.5 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 6 assignments used, quality = 1.00: * HE21 GLN 27 + HB3 GLN 27 OK 100 100 100 100 4.0-4.7 4.5=97, 6339/3.0=85...(15) HE21 GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.9-4.5 4.5=97, 6339/3.0=85...(16) QD PHE 104 - HB3 PRO 100 far 0 62 0 - 7.4-9.7 HE21 GLN 27 - HB2 LYS 31 far 0 90 0 - 8.1-14.6 HD1 TRP 60 - HB2 GLN 27 far 0 90 0 - 8.7-9.5 HD1 TRP 60 - HB3 GLN 27 far 0 91 0 - 9.3-10.5 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 9 assignments used, quality = 1.00: * H ILE 28 + HB3 GLN 27 OK 100 100 100 100 4.4-4.6 6353/1.8=91, 6351/3.0=82...(13) H ILE 28 + HB2 GLN 27 OK 100 100 100 100 3.6-4.2 6353=100, 6351/3.0=82...(11) H SER 9 - HB2 GLN 27 far 0 98 0 - 6.0-6.9 H ILE 67 - HB VAL 69 far 0 66 0 - 6.9-7.6 H SER 9 - HB3 GLN 27 far 0 98 0 - 7.2-7.8 H SER 9 - HB2 LYS 31 far 0 85 0 - 8.4-11.2 H ILE 28 - HB VAL 69 far 0 80 0 - 8.5-9.5 H GLU 56 - HB VAL 69 far 0 60 0 - 9.3-9.8 H VAL 14 - HB VAL 69 far 0 61 0 - 9.4-10.6 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 3.6-4.7 6328=100, 6329/1.8=92...(16) Violated in 3 structures by 0.03 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 3.1-3.7 3.9=87, 735/1.8=72...(22) HA PRO 35 - HG2 GLN 27 far 0 93 0 - 5.8-7.6 Violated in 0 structures by 0.00 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 2.3-3.0 3.0=98, 1.8/720=35...(19) HB3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=98, 1.8/711=35...(20) HB VAL 6 - HG2 GLN 27 far 0 93 0 - 8.7-10.8 HB2 LYS 31 - HG2 GLN 27 far 0 100 0 - 8.7-13.2 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 2.4-3.0 3.0=98, 1.8/711=35...(20) HB2 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.3-3.0 3.0=98, 1.8/720=35...(19) HB VAL 6 - HG2 GLN 27 far 0 96 0 - 8.7-10.8 HB2 LYS 31 - HG2 GLN 27 far 0 100 0 - 8.7-13.2 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 - 7.6-9.4 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 2.2-3.8 3.5=100 HD1 TRP 60 - HG2 GLN 27 far 0 91 0 - 8.9-10.4 Violated in 3 structures by 0.01 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 2.1-3.8 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 3.1-4.1 6354=100, 6355/1.8=87...(13) H SER 9 + HG2 GLN 27 OK 34 98 45 78 4.8-6.2 6062/8032=59...(4) Violated in 0 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 3.0-4.5 6329=100, 6328/1.8=91...(17) H LEU 12 - HB VAL 102 far 0 93 0 - 6.5-7.9 H TRP 16 - HB VAL 102 far 0 99 0 - 9.0-10.5 Violated in 7 structures by 0.03 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 2.9-3.8 3.9=93, 726/1.8=77...(21) HA PRO 35 - HG3 GLN 27 far 0 93 0 - 5.0-7.4 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 11 assignments used, quality = 1.00: * HB2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 72 - HB VAL 102 far 0 93 0 - 4.6-7.1 HB3 GLU 101 - HB VAL 102 far 0 79 0 - 5.0-5.4 HG2 PRO 100 - HB VAL 102 far 0 96 0 - 7.0-7.5 HB3 PRO 100 - HB VAL 102 far 0 90 0 - 7.4-7.9 HB VAL 6 - HG3 GLN 27 far 0 93 0 - 7.5-11.9 HG3 PRO 100 - HB VAL 102 far 0 96 0 - 7.9-8.4 HG13 ILE 90 - HB VAL 102 far 0 89 0 - 8.5-16.4 HB2 LYS 31 - HG3 GLN 27 far 0 100 0 - 8.7-12.8 HB VAL 69 - HB VAL 102 far 0 99 0 - 9.3-11.7 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 11 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 2.5-3.0 3.0=100 HB2 GLN 72 - HB VAL 102 far 0 96 0 - 4.6-7.1 HB3 GLU 101 - HB VAL 102 far 0 73 0 - 5.0-5.4 HG2 PRO 100 - HB VAL 102 far 0 94 0 - 7.0-7.5 HB3 PRO 100 - HB VAL 102 far 0 93 0 - 7.4-7.9 HB VAL 6 - HG3 GLN 27 far 0 96 0 - 7.5-11.9 HG3 PRO 100 - HB VAL 102 far 0 94 0 - 7.9-8.4 HG13 ILE 90 - HB VAL 102 far 0 85 0 - 8.5-16.4 HB2 LYS 31 - HG3 GLN 27 far 0 100 0 - 8.7-12.8 HB VAL 69 - HB VAL 102 far 0 99 0 - 9.3-11.7 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 3 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 - 6.9-9.7 QE MET 92 - HB VAL 102 far 0 64 0 - 7.7-14.0 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): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.2-3.9 3.5=100 QD PHE 104 - HB VAL 102 poor 20 99 20 - 2.1-4.9 HD1 TRP 16 - HB VAL 102 far 0 90 0 - 6.6-13.1 HD1 TRP 60 - HG3 GLN 27 far 0 91 0 - 8.9-11.1 Violated in 6 structures by 0.09 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 2.2-3.8 3.5=100 Violated in 0 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 3.2-4.4 6355=100, 6354/1.8=87...(12) H SER 9 + HG3 GLN 27 OK 27 98 35 77 4.7-6.9 6062/8693=52...(6) H VAL 14 - HB VAL 102 far 0 84 0 - 5.6-6.7 Violated in 5 structures by 0.05 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 41 98 45 93 4.4-4.8 751/3.0=31, 8034/3.2=28...(13) H VAL 14 - HA VAL 102 far 0 63 0 - 5.0-6.5 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): 1 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 far 0 78 0 - 5.7-7.0 HB ILE 11 - HA ILE 28 far 0 99 0 - 6.5-7.1 HB3 LYS 13 - HA VAL 102 far 0 70 0 - 6.7-8.0 HD3 LYS 31 - HA ILE 28 far 0 100 0 - 9.2-12.4 HD2 LYS 31 - HA ILE 28 far 0 100 0 - 9.3-12.2 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 11 assignments used, quality = 1.00: * QG2 ILE 28 + HA ILE 28 OK 100 100 100 100 2.4-2.5 3.2=69, 6369/750=49...(31) QD1 ILE 11 + HA ILE 28 OK 73 96 85 89 3.2-3.8 8743/3.0=25...(14) QG1 VAL 29 - HA ILE 28 far 0 77 0 - 5.4-5.4 QD1 ILE 11 - HA VAL 102 far 0 74 0 - 6.5-7.6 QG2 ILE 23 - HA VAL 102 far 0 68 0 - 6.5-7.3 QD2 LEU 36 - HA ILE 28 far 0 99 0 - 6.6-7.4 QG2 VAL 69 - HA VAL 102 far 0 81 0 - 7.6-9.6 QD1 ILE 23 - HA VAL 102 far 0 59 0 - 7.8-8.6 QD2 LEU 109 - HA ILE 28 far 0 81 0 - 9.5-27.1 QG2 VAL 69 - HA ILE 28 far 0 100 0 - 9.6-10.5 QG2 ILE 90 - HA VAL 102 far 0 81 0 - 9.6-15.1 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 2.3-3.7 3.9=99 HB2 LYS 13 - HA VAL 102 far 0 43 0 - 6.7-8.2 HG12 ILE 28 - HA VAL 102 far 0 81 0 - 10.0-11.5 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 7 assignments used, quality = 1.00: * HG13 ILE 28 + HA ILE 28 OK 100 100 100 100 2.2-3.5 776=96, 1.8/768=71...(28) QG1 VAL 14 - HA VAL 102 far 0 80 0 - 5.5-6.8 QG1 VAL 76 - HA VAL 102 far 0 76 0 - 5.7-6.6 QG1 VAL 25 - HA ILE 28 far 0 91 0 - 7.0-7.4 QG1 VAL 25 - HA VAL 102 far 0 68 0 - 7.6-8.6 HG13 ILE 28 - HA VAL 102 far 0 81 0 - 9.9-11.3 QG2 THR 74 - HA VAL 102 far 0 80 0 - 10.0-11.1 Violated in 0 structures by 0.00 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 2.6-3.4 784=97, 9104/8221=63...(27) QD1 ILE 28 - HA VAL 102 far 0 81 0 - 8.2-9.5 QG2 VAL 21 - HA VAL 102 far 0 76 0 - 8.7-9.7 QD1 ILE 90 - HA VAL 102 far 0 67 0 - 9.9-15.2 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 3 assignments used, quality = 0.99: * H VAL 29 + HA ILE 28 OK 99 100 100 99 2.3-2.3 6367=53, 6369/3.2=41...(15) H PHE 10 - HA ILE 28 far 0 91 0 - 5.7-6.0 H LEU 70 - HA VAL 102 far 0 68 0 - 9.1-11.0 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 2.4-2.5 6359=100, 6360/2.1=58...(21) H SER 9 + HB ILE 28 OK 94 98 100 96 1.9-2.1 2.9/8704=41...(15) 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 47 95 50 99 4.6-4.7 3.0/6368=58, 760/2.1=39...(14) 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 - 4.6-5.1 QG1 VAL 29 - HB ILE 28 far 0 77 0 - 6.1-6.3 QD2 LEU 36 - HB ILE 28 far 0 99 0 - 6.5-7.6 QG2 VAL 69 - HB ILE 28 far 0 100 0 - 8.6-9.8 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 2.2-2.9 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 - 7.0-7.3 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 2.8-3.1 785=100, 749/3.0=43...(29) Violated in 1 structures by 0.00 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 3.8-3.9 6368=100, 6369/2.1=97...(12) H PHE 10 + HB ILE 28 OK 91 91 100 100 3.5-3.7 6068/6359=68...(17) 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 6360=100, 6359/2.1=77...(18) H SER 9 + QG2 ILE 28 OK 95 98 100 97 2.6-2.9 751/2.1=36, 8034=35...(14) H VAL 14 - QG2 ILE 23 far 0 72 0 - 4.9-5.6 H VAL 14 - QG2 ILE 90 far 0 84 0 - 8.4-14.4 H ASP 46 - QG2 ILE 23 far 0 90 0 - 8.6-9.9 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 9 assignments used, quality = 1.00: * HA ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.4-2.5 3.2=76, 750/6369=52...(31) HA VAL 29 + QG2 ILE 28 OK 82 95 100 87 3.1-3.3 3.0/6369=49, 795=18...(15) HA ALA 24 - QG2 ILE 23 far 0 91 0 - 5.3-5.4 HA ALA 47 - QG2 ILE 23 far 0 74 0 - 5.3-6.2 HA VAL 102 - QG2 ILE 23 far 0 88 0 - 6.5-7.3 HA ASN 87 - QG2 ILE 90 far 0 79 0 - 7.0-10.4 HB THR 74 - QG2 ILE 23 far 0 72 0 - 7.4-8.1 HA SER 38 - QG2 ILE 23 far 0 87 0 - 8.9-9.4 HA VAL 102 - QG2 ILE 90 far 0 98 0 - 9.6-15.1 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 10 assignments used, quality = 1.00: * HB ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 31 - QG2 ILE 28 far 0 100 0 - 5.6-10.2 HD2 LYS 31 - QG2 ILE 28 far 0 100 0 - 5.9-10.1 HB3 LYS 13 - QG2 ILE 23 far 0 79 0 - 6.1-7.0 HB ILE 11 - QG2 ILE 28 far 0 99 0 - 6.8-7.3 HB2 GLN 50 - QG2 ILE 23 far 0 90 0 - 7.4-9.6 HB2 LEU 70 - QG2 ILE 23 far 0 85 0 - 8.0-8.9 HB3 PRO 43 - QG2 ILE 23 far 0 78 0 - 8.3-10.8 HB2 ARG 44 - QG2 ILE 23 far 0 91 0 - 8.4-10.9 HB ILE 11 - QG2 ILE 23 far 0 87 0 - 9.1-9.6 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 4 assignments used, quality = 1.00: * HG12 ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.7-3.1 3.2=73, 6361/6360=35...(30) HB2 LEU 83 - QG2 ILE 90 far 0 72 0 - 4.3-7.0 HB2 LYS 13 - QG2 ILE 23 far 0 50 0 - 5.6-6.7 HD2 LYS 52 - QG2 ILE 23 far 0 71 0 - 9.7-10.9 Violated in 18 structures by 0.12 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 2.8-3.1 3.2=59, 1.8/763=58...(28) QG1 VAL 76 + QG2 ILE 23 OK 73 86 100 85 2.5-3.2 10929=56, 8500/11149=30...(12) QG1 VAL 14 + QG2 ILE 23 OK 61 90 85 80 2.3-3.9 2.1/8140=24, 8814/3.2=20...(12) QG1 VAL 14 - QG2 ILE 90 far 0 99 0 - 4.6-9.5 HB2 LEU 15 - QG2 ILE 23 far 0 90 0 - 5.2-6.5 QG1 VAL 76 - QG2 ILE 90 far 0 97 0 - 5.3-9.4 QG2 THR 74 - QG2 ILE 23 far 0 89 0 - 6.7-7.3 QG1 VAL 25 - QG2 ILE 28 far 0 91 0 - 7.2-7.6 QG1 VAL 25 - QG2 ILE 23 far 0 78 0 - 7.6-7.8 HG3 LYS 52 - QG2 ILE 23 far 0 85 0 - 8.5-11.8 HB2 LEU 15 - QG2 ILE 90 far 0 100 0 - 9.4-15.1 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 1.7-1.8 786=44, 2.1/763=42...(29) QD1 ILE 90 + QG2 ILE 90 OK 67 88 100 76 1.8-3.3 3.2=42, 2.1/2563=15...(17) QG2 VAL 21 + QG2 ILE 23 OK 54 85 90 71 2.8-3.4 11149=51, 8500/10929=18...(8) QG2 VAL 21 - QG2 ILE 90 far 0 96 0 - 6.2-9.7 QD1 ILE 90 - QG2 ILE 23 far 0 76 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (8.20, 0.78, 17.00 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 29 + QG2 ILE 28 OK 100 100 100 100 2.0-2.1 6369=100, 750/3.2=49...(13) H PHE 10 - QG2 ILE 28 far 0 91 0 - 4.5-4.7 HE3 TRP 42 - QG2 ILE 23 far 0 62 0 - 5.0-7.9 H PHE 79 - QG2 ILE 23 far 0 56 0 - 6.6-7.3 H PHE 79 - QG2 ILE 90 far 0 66 0 - 8.3-11.2 H LEU 70 - QG2 ILE 23 far 0 78 0 - 8.4-9.2 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 2.7-3.2 6361=100, 6362/1.8=71...(22) H SER 9 + HG12 ILE 28 OK 88 98 95 94 3.9-4.9 2.9/9039=30, 783/2.1=28...(13) 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 2.3-3.7 747=81, 748/1.8=75...(30) HA VAL 29 - HG12 ILE 28 far 0 95 0 - 6.3-6.7 HA VAL 102 - HG12 ILE 28 far 0 99 0 - 10.0-11.5 Violated in 3 structures by 0.01 A. Peak 769 from cnoeabs.peaks (1.62, 1.27, 27.47 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.2-2.9 3.0=100 HB ILE 11 - HG12 ILE 28 far 0 99 0 - 5.0-5.9 HD3 LYS 31 - HG12 ILE 28 far 0 100 0 - 9.0-15.4 HD2 LYS 31 - HG12 ILE 28 far 0 100 0 - 9.7-15.2 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 2.7-3.1 763=100, 6360/6361=35...(30) QD1 ILE 11 + HG12 ILE 28 OK 66 96 70 99 2.2-4.1 2.1/10288=46...(17) QD2 LEU 36 - HG12 ILE 28 far 0 99 0 - 6.5-7.5 QG1 VAL 29 - HG12 ILE 28 far 0 77 0 - 7.2-7.8 QG2 VAL 69 - HG12 ILE 28 far 0 100 0 - 7.6-9.1 Violated in 7 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 - 6.1-6.5 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): 1 out of 2 assignments used, quality = 0.91: H PHE 10 + HG12 ILE 28 OK 91 91 100 100 2.5-4.4 8707/1.8=73, 8043/2.1=67...(20) ! H VAL 29 - HG12 ILE 28 far 10 100 10 - 4.2-5.2 Violated in 1 structures by 0.01 A. Peak 775 from cnoeabs.peaks (8.52, 0.95, 27.47 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.4-3.2 6362=100, 6361/1.8=81...(20) H SER 9 - HG13 ILE 28 far 5 98 5 - 4.1-5.0 Violated in 0 structures by 0.00 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 2.2-3.5 748=100, 768/1.8=72...(28) HA VAL 29 - HG13 ILE 28 far 0 95 0 - 6.3-6.7 HA VAL 102 - HG13 ILE 28 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (1.62, 0.95, 27.47 ppm; 3.35 A): 1 out of 4 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 far 0 99 0 - 4.8-5.4 HD3 LYS 31 - HG13 ILE 28 far 0 100 0 - 8.8-14.9 HD2 LYS 31 - HG13 ILE 28 far 0 100 0 - 9.3-14.5 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 5 assignments used, quality = 1.00: * QG2 ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.8-3.1 3.2=74, 763/1.8=67...(28) QD1 ILE 11 + HG13 ILE 28 OK 93 96 100 97 2.1-3.4 ~10288=30, 770/1.8=27...(17) QD2 LEU 36 - HG13 ILE 28 far 0 99 0 - 6.3-7.5 QG1 VAL 29 - HG13 ILE 28 far 0 77 0 - 7.2-7.8 QG2 VAL 69 - HG13 ILE 28 far 0 100 0 - 8.2-9.6 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 1 assignment used, quality = 1.00: * HG12 ILE 28 + HG13 ILE 28 OK 100 100 100 100 1.8-1.8 1.8=100 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 4.1-5.1 6371=100, 6372/2.1=89...(12) H PHE 10 + HG13 ILE 28 OK 91 91 100 100 2.6-4.7 8707=85, 774/1.8=78...(18) 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 3 assignments used, quality = 1.00: * H ILE 28 + QD1 ILE 28 OK 100 100 100 100 3.9-4.2 6363=97, 6361/2.1=71...(20) H SER 9 + QD1 ILE 28 OK 80 98 85 96 4.0-4.6 767/2.1=32, 751/785=30...(14) H VAL 14 - QD1 ILE 90 far 0 48 0 - 8.9-14.7 Violated in 20 structures by 0.17 A. Peak 784 from cnoeabs.peaks (4.25, 0.68, 12.63 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.6-3.4 749=100, 8221/9104=64...(27) HA VAL 29 - QD1 ILE 28 far 0 95 0 - 5.7-5.8 HA ASN 87 - QD1 ILE 90 far 0 45 0 - 7.5-10.8 HA VAL 102 - QD1 ILE 28 far 0 99 0 - 8.2-9.5 HA VAL 102 - QD1 ILE 90 far 0 61 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (1.62, 0.68, 12.63 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.8-3.1 757=80, 3.0/749=37...(29) HB ILE 11 - QD1 ILE 28 far 0 99 0 - 4.5-5.4 HD3 LYS 31 - QD1 ILE 28 far 0 100 0 - 5.6-12.3 HD2 LYS 31 - QD1 ILE 28 far 0 100 0 - 6.2-12.1 HB3 LYS 13 - QD1 ILE 28 far 0 92 0 - 9.7-10.9 Violated in 12 structures by 0.05 A. Peak 786 from cnoeabs.peaks (0.78, 0.68, 12.63 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: * QG2 ILE 28 + QD1 ILE 28 OK 99 100 100 99 1.7-1.8 765=45, 763/2.1=42...(29) QD1 ILE 11 + QD1 ILE 28 OK 77 96 85 94 1.8-3.5 2.1/8552=35, 167/8762=31...(16) QG2 ILE 90 + QD1 ILE 90 OK 48 64 100 75 1.8-3.3 3.2=42, 2563/2.1=15...(17) QG1 VAL 29 - QD1 ILE 28 far 0 77 0 - 6.3-6.6 QD2 LEU 36 - QD1 ILE 28 far 0 99 0 - 7.0-7.8 QG2 VAL 69 - QD1 ILE 28 far 0 100 0 - 7.7-8.9 QG2 ILE 23 - QD1 ILE 90 far 0 53 0 - 8.5-13.3 QD2 LEU 109 - QD1 ILE 28 far 0 81 0 - 8.9-22.3 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 0 40 0 - 3.9-8.3 HB2 LYS 13 - QD1 ILE 28 far 0 61 0 - 9.8-10.6 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 4 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 14 - QD1 ILE 90 far 0 63 0 - 5.4-10.1 QG1 VAL 76 - QD1 ILE 90 far 0 60 0 - 5.6-10.7 QG1 VAL 25 - QD1 ILE 28 far 0 91 0 - 6.4-7.0 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 3 assignments used, quality = 1.00: * H VAL 29 + QD1 ILE 28 OK 100 100 100 100 3.6-4.1 6372=100, 6369/3.2=70...(14) H PHE 10 + QD1 ILE 28 OK 91 91 100 100 3.6-4.1 8043=69, 774/2.1=58...(20) H PHE 79 - QD1 ILE 90 far 0 36 0 - 7.5-13.5 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 3 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 - 8.0-8.3 H LEU 70 - HA VAL 102 far 0 63 0 - 9.1-11.0 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 - 6.4-7.1 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 94 100 100 94 2.3-2.4 2.1/810=51, 3.2=50...(14) QG1 VAL 29 + HA VAL 29 OK 78 82 100 95 2.3-2.4 810=67, 2.1/804=29...(15) QD1 ILE 23 - HA VAL 102 far 0 52 0 - 7.8-8.6 QG2 VAL 21 - HA VAL 102 far 0 52 0 - 8.7-9.7 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 9 assignments used, quality = 1.00: * QG1 VAL 29 + HA VAL 29 OK 98 100 100 98 2.3-2.4 810=87, 2.1/804=30...(15) QG2 VAL 29 + HA VAL 29 OK 78 82 100 94 2.3-2.4 3.2=54, 2.1/810=53...(13) QG2 ILE 28 + HA VAL 29 OK 58 77 100 75 3.1-3.3 6369/3.0=30, 760=23...(14) QD1 ILE 11 - HA VAL 102 far 0 70 0 - 6.5-7.6 QD1 ILE 11 - HA VAL 29 far 0 97 0 - 6.9-7.6 QG2 VAL 69 - HA VAL 102 far 0 55 0 - 7.6-9.6 QD1 ILE 23 - HA VAL 102 far 0 75 0 - 7.8-8.6 QD2 LEU 36 - HA VAL 29 far 0 61 0 - 8.2-9.2 QG2 ILE 90 - HA VAL 102 far 0 52 0 - 9.6-15.1 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 2.1-2.3 3.5=100 H ALA 24 - HA VAL 102 far 0 67 0 - 6.8-8.0 H ILE 11 - HA VAL 102 far 0 49 0 - 7.8-9.2 H ASN 71 - HA VAL 102 far 0 75 0 - 9.1-10.8 H ILE 11 - HA VAL 29 far 0 75 0 - 9.6-9.8 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 2.8-3.0 6374=100, 6375/2.1=72...(11) H PHE 10 - HB VAL 29 far 0 91 0 - 9.6-9.9 Violated in 0 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 0 95 0 - 4.4-4.6 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 - 7.6-29.5 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 - 4.3-4.5 QD1 ILE 11 - HB VAL 29 far 0 97 0 - 6.3-7.4 QD2 LEU 109 - HB VAL 29 far 0 100 0 - 7.6-29.5 QD2 LEU 36 - HB VAL 29 far 0 61 0 - 8.7-9.4 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 = 1.00: * H VAL 29 + QG2 VAL 29 OK 100 100 100 100 2.9-3.2 6375=100, 6374/2.1=63...(14) H PHE 10 - QG2 VAL 29 far 0 91 0 - 7.2-7.5 Violated in 9 structures by 0.02 A. Peak 804 from cnoeabs.peaks (4.24, 0.72, 20.00 ppm; 2.70 A): 2 out of 3 assignments used, quality = 0.99: * HA VAL 29 + QG2 VAL 29 OK 95 100 100 95 2.3-2.4 3.2=60, 3.0/6375=42...(14) HA ILE 28 + QG2 VAL 29 OK 74 95 100 78 3.3-3.6 750/6375=42...(10) HA LEU 109 - QG2 VAL 29 far 0 85 0 - 9.9-26.4 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 - 9.2-25.5 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 3.9-4.0 6375/2.1=81, 6374/2.1=74...(13) H PHE 10 - QG1 VAL 29 far 0 91 0 - 9.0-9.2 Violated in 20 structures by 0.51 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 2.3-2.4 3.2=62, 794/2.1=34...(15) HA ILE 28 - QG1 VAL 29 far 0 95 0 - 5.4-5.4 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 1.9-2.8 4.2=100 H ILE 11 - QG1 VAL 29 far 0 75 0 - 9.8-10.1 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 2.3-2.3 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 - 10.0-10.5 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 2.7-2.8 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 - 6.9-9.8 HB3 SER 9 - HA3 GLY 30 far 0 65 0 - 8.2-10.7 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...(12) HB VAL 6 - HA LYS 31 far 0 96 0 - 7.5-16.7 Violated in 20 structures by 0.26 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 2.6-2.9 3.0=84, 1.8/825=70...(12) Violated in 9 structures by 0.01 A. Peak 827 from cnoeabs.peaks (1.42, 4.31, 55.72 ppm; 3.16 A): 1 out of 3 assignments 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) HG13 ILE 11 - HA LYS 31 far 0 100 0 - 8.9-13.6 QB ALA 3 - HA LYS 31 far 0 61 0 - 8.9-21.0 Violated in 20 structures by 0.32 A. Peak 828 from cnoeabs.peaks (1.37, 4.31, 55.72 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.99: * HG3 LYS 31 + HA LYS 31 OK 99 100 100 99 2.0-2.3 868=69, 1.8/857=56...(17) QB ALA 3 - HA LYS 31 far 0 96 0 - 8.9-21.0 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 = 0.95: * HD2 LYS 31 + HA LYS 31 OK 84 100 85 99 3.3-4.4 3.0/828=47, 3.0/857=43...(23) HD3 LYS 31 + HA LYS 31 OK 69 100 70 99 3.3-4.4 3.0/828=47, 3.0/857=43...(23) HB ILE 28 - HA LYS 31 far 0 100 0 - 6.0-10.6 Violated in 20 structures by 0.29 A. Peak 830 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 2.88 A): 2 out of 3 assignments used, quality = 0.95: HD2 LYS 31 + HA LYS 31 OK 84 100 85 99 3.3-4.4 3.0/828=47, 3.0/857=43...(23) * HD3 LYS 31 + HA LYS 31 OK 69 100 70 99 3.3-4.4 3.0/828=47, 3.0/857=43...(23) HB ILE 28 - HA LYS 31 far 0 100 0 - 6.0-10.6 Violated in 20 structures by 0.29 A. Peak 831 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.72: HE3 LYS 31 + HA LYS 31 OK 50 100 50 100 2.8-5.2 3.9/828=66, 3.9/857=62...(22) * HE2 LYS 31 + HA LYS 31 OK 45 100 45 100 2.6-5.3 3.9/828=66, 3.9/857=62...(22) HB3 HIS 111 - HA LYS 31 far 0 100 0 - 5.0-39.3 Violated in 11 structures by 0.25 A. Peak 832 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.72: * HE3 LYS 31 + HA LYS 31 OK 50 100 50 100 2.8-5.2 3.9/828=66, 3.9/857=62...(22) HE2 LYS 31 + HA LYS 31 OK 45 100 45 100 2.6-5.3 3.9/828=66, 3.9/857=62...(22) HB3 HIS 111 - HA LYS 31 far 0 100 0 - 5.0-39.3 Violated in 11 structures by 0.25 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 2.9-3.4 6403=100, 6405/826=51...(8) 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 11 structures by 0.06 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 - 6.9-7.9 HB VAL 25 - HB3 GLN 27 far 0 55 0 - 6.9-8.0 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 8 assignments used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 LEU 36 + HB3 GLN 27 OK 48 55 100 88 1.8-2.2 3.1/8253=21, 9140/4.0=14...(23) HB2 LEU 36 + HB2 GLN 27 OK 48 54 100 88 2.0-3.6 3.1/8253=21, 9140/4.0=14...(22) HG13 ILE 11 - HB3 GLN 27 far 0 90 0 - 5.3-6.7 HG13 ILE 11 - HB2 GLN 27 far 0 89 0 - 5.6-6.5 QB ALA 57 - HB2 GLN 27 far 0 80 0 - 9.5-10.2 QB ALA 57 - HB3 GLN 27 far 0 80 0 - 9.6-10.8 QB ALA 3 - HB2 LYS 31 far 0 61 0 - 9.7-22.5 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 4 assignments used, quality = 1.00: * HG3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.7-2.8 3.0=91, 828/825=52...(29) HD3 LYS 58 - HB2 GLN 27 far 0 87 0 - 5.4-6.7 HD3 LYS 58 - HB3 GLN 27 far 0 87 0 - 5.6-7.9 QB ALA 3 - HB2 LYS 31 far 0 96 0 - 9.7-22.5 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 = 0.79: * HD2 LYS 31 + HB2 LYS 31 OK 70 100 70 99 3.3-4.1 3.6=39, 3.0/839=36...(42) HD3 LYS 31 + HB2 LYS 31 OK 30 100 30 99 3.3-4.1 3.6=39, 3.0/839=36...(42) HB ILE 28 - HB2 GLN 27 far 0 89 0 - 5.6-6.4 HB ILE 28 - HB3 GLN 27 far 0 89 0 - 6.7-6.9 HD2 LYS 58 - HB2 GLN 27 far 0 89 0 - 6.9-8.3 HB2 LEU 55 - HB2 GLN 27 far 0 77 0 - 6.9-9.7 HD2 LYS 58 - HB3 GLN 27 far 0 89 0 - 7.1-9.4 HB ILE 11 - HB3 GLN 27 far 0 88 0 - 7.4-8.4 HB ILE 11 - HB2 GLN 27 far 0 88 0 - 7.8-8.7 HB2 LEU 55 - HB3 GLN 27 far 0 78 0 - 8.3-10.7 HB ILE 28 - HB2 LYS 31 far 0 100 0 - 8.5-11.0 HB2 ARG 66 - HB2 GLN 27 far 0 54 0 - 8.8-10.3 HB2 ARG 66 - HB3 GLN 27 far 0 55 0 - 9.4-11.8 Violated in 20 structures by 0.55 A. Peak 841 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 2 out of 13 assignments used, quality = 0.79: HD2 LYS 31 + HB2 LYS 31 OK 70 100 70 99 3.3-4.1 3.6=39, 3.0/839=36...(42) * HD3 LYS 31 + HB2 LYS 31 OK 30 100 30 99 3.3-4.1 3.6=39, 3.0/839=36...(42) HB ILE 28 - HB2 GLN 27 far 0 89 0 - 5.6-6.4 HB ILE 28 - HB3 GLN 27 far 0 89 0 - 6.7-6.9 HD2 LYS 58 - HB2 GLN 27 far 0 89 0 - 6.9-8.3 HB2 LEU 55 - HB2 GLN 27 far 0 77 0 - 6.9-9.7 HD2 LYS 58 - HB3 GLN 27 far 0 89 0 - 7.1-9.4 HB ILE 11 - HB3 GLN 27 far 0 88 0 - 7.4-8.4 HB ILE 11 - HB2 GLN 27 far 0 88 0 - 7.8-8.7 HB2 LEU 55 - HB3 GLN 27 far 0 78 0 - 8.3-10.7 HB ILE 28 - HB2 LYS 31 far 0 100 0 - 8.5-11.0 HB2 ARG 66 - HB2 GLN 27 far 0 54 0 - 8.8-10.3 HB2 ARG 66 - HB3 GLN 27 far 0 55 0 - 9.4-11.8 Violated in 20 structures by 0.55 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 3.8-5.3 5.2=93, 3.9/839=87...(40) * HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.9-5.2 5.2=93, 3.9/839=87...(40) HB3 HIS 111 - HB2 LYS 31 far 5 100 5 - 4.3-40.9 HB3 HIS 111 - HB3 GLN 27 far 0 88 0 - 7.6-31.7 HB3 PHE 104 - HB3 PRO 100 far 0 91 0 - 7.6-13.6 HB3 HIS 111 - HB2 GLN 27 far 0 88 0 - 9.0-32.6 HB2 PHE 104 - HB3 PRO 100 far 0 90 0 - 9.0-12.4 HB2 TRP 60 - HB2 GLN 27 far 0 72 0 - 9.3-10.1 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 3.8-5.3 5.2=93, 3.9/839=87...(40) HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.9-5.2 5.2=93, 3.9/839=87...(40) HB3 HIS 111 - HB2 LYS 31 far 5 100 5 - 4.3-40.9 HB3 HIS 111 - HB3 GLN 27 far 0 88 0 - 7.6-31.7 HB3 PHE 104 - HB3 PRO 100 far 0 91 0 - 7.6-13.6 HB3 HIS 111 - HB2 GLN 27 far 0 88 0 - 9.0-32.6 HB2 PHE 104 - HB3 PRO 100 far 0 90 0 - 9.0-12.4 HB2 TRP 60 - HB2 GLN 27 far 0 72 0 - 9.3-10.1 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 5 assignments used, quality = 1.00: * H GLY 32 + HB2 LYS 31 OK 100 100 100 100 3.1-4.3 4.6=100 HD22 ASN 68 - HB2 GLN 27 far 0 87 0 - 8.8-10.4 H GLY 32 - HB2 GLN 27 far 0 89 0 - 9.6-11.1 HD22 ASN 68 - HB3 GLN 27 far 0 87 0 - 9.7-11.6 H GLY 32 - HB3 GLN 27 far 0 90 0 - 9.7-10.8 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 2.6-2.9 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 3 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 - 7.0-17.6 HB3 GLN 19 - HB3 PRO 43 far 0 75 0 - 10.0-12.4 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 2.7-2.8 3.0=100 QB ALA 47 - HB3 PRO 43 far 0 74 0 - 5.9-7.8 QB ALA 3 - HB3 LYS 31 far 0 61 0 - 8.3-21.4 HB ILE 77 - HB3 PRO 43 far 0 39 0 - 8.5-11.5 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 4 assignments used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 LYS 84 - HB3 PRO 43 far 0 75 0 - 7.7-13.4 QB ALA 3 - HB3 LYS 31 far 0 96 0 - 8.3-21.4 HG3 LYS 84 - HB3 PRO 43 far 0 74 0 - 8.8-12.9 Violated in 0 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 2.0-3.2 892=50, 841/1.8=42...(45) HD3 LYS 31 + HB3 LYS 31 OK 99 100 100 99 2.0-3.3 881=50, 1.8/881=33...(45) HB2 ARG 44 - HB3 PRO 43 far 0 75 0 - 6.0-7.3 HB ILE 28 - HB3 LYS 31 far 0 100 0 - 8.6-11.2 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 2.0-3.2 892=50, 841/1.8=42...(45) * HD3 LYS 31 + HB3 LYS 31 OK 99 100 100 99 2.0-3.3 881=50, 1.8/881=33...(45) HB2 ARG 44 - HB3 PRO 43 far 0 75 0 - 6.0-7.3 HB ILE 28 - HB3 LYS 31 far 0 100 0 - 8.6-11.2 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 6 assignments used, quality = 1.00: HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.3-4.3 5.2=100 * HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.4-4.3 5.2=100 HD3 ARG 44 - HB3 PRO 43 far 5 53 10 - 5.8-10.0 HB3 HIS 111 - HB3 LYS 31 far 5 100 5 - 5.8-39.7 HD2 ARG 44 - HB3 PRO 43 far 3 55 5 - 5.9-10.0 HB3 ASN 78 - HB3 PRO 43 far 0 39 0 - 9.7-14.5 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 6 assignments used, quality = 1.00: * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.3-4.3 5.2=100 HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.4-4.3 5.2=100 HD3 ARG 44 - HB3 PRO 43 far 5 53 10 - 5.8-10.0 HB3 HIS 111 - HB3 LYS 31 far 5 100 5 - 5.8-39.7 HD2 ARG 44 - HB3 PRO 43 far 3 55 5 - 5.9-10.0 HB3 ASN 78 - HB3 PRO 43 far 0 39 0 - 9.7-14.5 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 3.7-4.3 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 0.39 A. Peak 858 from cnoeabs.peaks (1.98, 1.42, 24.63 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-2.2 3.0=100 HB VAL 6 - HG2 LYS 31 far 0 96 0 - 9.7-19.1 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 2.7-2.8 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: HD3 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/893=33...(41) * HD2 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/882=33...(39) HB ILE 28 - HG2 LYS 31 far 0 100 0 - 9.1-12.5 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: * HD3 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/893=33...(41) HD2 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/882=33...(39) HB ILE 28 - HG2 LYS 31 far 0 100 0 - 9.1-12.5 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 3 assignments used, quality = 1.00: HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 914/3.0=39...(38) * HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 3.0/893=36...(38) HB3 HIS 111 - HG2 LYS 31 far 5 100 5 - 4.2-42.1 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 3 assignments used, quality = 1.00: * HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 914/3.0=39...(38) HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 3.0/893=36...(38) HB3 HIS 111 - HG2 LYS 31 far 5 100 5 - 4.2-42.1 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 5.0-5.9 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 2.0-2.3 828=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 2 assignments used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.7-2.8 3.0=100 HB VAL 6 - HG3 LYS 31 far 0 96 0 - 9.3-17.8 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 871 from cnoeabs.peaks (1.42, 1.37, 24.63 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 3 - HG3 LYS 31 far 0 61 0 - 9.8-22.3 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: HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 882/1.8=32...(41) * HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 882/1.8=32...(39) HB ILE 28 - HG3 LYS 31 far 0 100 0 - 7.6-12.3 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: * HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 882/1.8=32...(41) HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 882/1.8=32...(39) HB ILE 28 - HG3 LYS 31 far 0 100 0 - 7.6-12.3 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 2.1-3.7 3.9=68, 903/3.0=38...(37) * HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-3.8 3.9=68, 3.0/873=35...(37) HB3 HIS 111 - HG3 LYS 31 far 5 100 5 - 4.1-40.9 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 2.1-3.7 3.9=68, 903/3.0=38...(37) HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-3.8 3.9=68, 3.0/873=35...(37) HB3 HIS 111 - HG3 LYS 31 far 5 100 5 - 4.1-40.9 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 4.7-5.0 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 3.3-4.4 828/3.0=68, 857/3.0=63...(23) * HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.3-4.4 828/3.0=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): 2 out of 12 assignments used, quality = 1.00: HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.3-4.1 3.6=73, 840/1.8=60...(44) * HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.3-4.1 3.6=73, 839/3.0=56...(44) HB2 GLU 54 - HD2 LYS 58 far 13 85 15 - 4.0-6.2 HB3 GLU 63 - HG13 ILE 67 far 0 48 0 - 4.2-4.7 HB3 LEU 70 - HG13 ILE 67 far 0 58 0 - 5.4-6.2 HB2 GLU 54 - HB2 GLN 50 far 0 89 0 - 6.1-7.8 HB2 GLN 27 - HD2 LYS 58 far 0 97 0 - 6.9-8.3 HB3 GLN 27 - HD2 LYS 58 far 0 98 0 - 7.1-9.4 HB VAL 6 - HD2 LYS 31 far 0 96 0 - 7.6-19.0 HB VAL 69 - HG13 ILE 67 far 0 82 0 - 8.8-9.4 HB VAL 6 - HD3 LYS 31 far 0 96 0 - 9.4-18.7 HB VAL 6 - HD2 LYS 58 far 0 92 0 - 9.7-18.5 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 2.0-3.2 852=43, 1.8/841=38...(40) HB3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.0-3.3 852=43, 851/1.8=28...(40) HB VAL 25 - HD2 LYS 58 far 0 63 0 - 7.6-10.4 HB VAL 25 - HB2 GLN 50 far 0 67 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 882 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.49 A): 2 out of 15 assignments used, quality = 1.00: HG2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/873=29...(36) * HG2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/873=29...(34) QB ALA 57 - HD2 LYS 58 far 13 90 15 - 2.8-4.8 QB ALA 47 - HB2 GLN 50 far 0 100 0 - 4.0-6.1 HG LEU 70 - HG13 ILE 67 far 0 83 0 - 4.8-6.9 HB3 LYS 52 - HG13 ILE 67 far 0 61 0 - 6.6-11.2 HB2 LEU 36 - HD2 LYS 58 far 0 63 0 - 6.7-7.8 HB3 LYS 52 - HB2 GLN 50 far 0 81 0 - 7.0-9.3 QB ALA 3 - HD2 LYS 31 far 0 61 0 - 7.7-22.0 QB ALA 57 - HB2 GLN 50 far 0 94 0 - 8.1-9.9 QB ALA 3 - HD2 LYS 58 far 0 57 0 - 8.4-23.2 QB ALA 3 - HD3 LYS 31 far 0 61 0 - 8.8-21.9 HB3 LYS 52 - HD2 LYS 58 far 0 76 0 - 9.3-13.0 HG LEU 70 - HD2 LYS 58 far 0 97 0 - 9.5-13.4 HG LEU 70 - HB2 GLN 50 far 0 100 0 - 10.0-11.4 Violated in 11 structures by 0.02 A. Peak 883 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 3 out of 10 assignments used, quality = 1.00: HG3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=54, 873/1.8=28...(36) * HG3 LYS 31 + HD2 LYS 31 OK 97 100 100 97 2.2-2.9 3.0=54, 874/1.8=28...(34) HD3 LYS 58 + HD2 LYS 58 OK 96 96 100 100 1.8-1.8 1.8=100 QB ALA 64 - HG13 ILE 67 far 0 83 0 - 4.4-5.4 HB3 LYS 52 - HG13 ILE 67 far 0 65 0 - 6.6-11.2 HB3 LYS 52 - HB2 GLN 50 far 0 85 0 - 7.0-9.3 QB ALA 3 - HD2 LYS 31 far 0 96 0 - 7.7-22.0 QB ALA 3 - HD2 LYS 58 far 0 92 0 - 8.4-23.2 QB ALA 3 - HD3 LYS 31 far 0 96 0 - 8.8-21.9 HB3 LYS 52 - HD2 LYS 58 far 0 81 0 - 9.3-13.0 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: HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 914/3.6=19...(30) HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 914/3.6=19...(30) HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 1.8/907=18...(30) * HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.3-6.5 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 6.4-40.3 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.4-8.5 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 6.7-39.9 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 6.7-9.9 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 7.1-9.8 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.5-10.0 HB3 HIS 111 - HB2 GLN 50 far 0 100 0 - 7.9-32.4 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: * HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 914/3.6=19...(30) HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 914/3.6=19...(30) HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 1.8/907=18...(30) HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.3-6.5 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 6.4-40.3 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.4-8.5 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 6.7-39.9 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 6.7-9.9 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 7.1-9.8 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.5-10.0 HB3 HIS 111 - HB2 GLN 50 far 0 100 0 - 7.9-32.4 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 3.3-4.4 828/3.0=68, 857/3.0=63...(23) HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.3-4.4 828/3.0=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): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.3-4.1 3.6=73, 840/1.8=60...(44) HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.3-4.1 3.6=73, 839/3.0=56...(44) HB2 GLU 54 - HD2 LYS 58 far 13 85 15 - 4.0-6.2 HB3 GLU 63 - HG13 ILE 67 far 0 48 0 - 4.2-4.7 HB3 LEU 70 - HG13 ILE 67 far 0 58 0 - 5.4-6.2 HB2 GLU 54 - HB2 GLN 50 far 0 89 0 - 6.1-7.8 HB2 GLN 27 - HD2 LYS 58 far 0 97 0 - 6.9-8.3 HB3 GLN 27 - HD2 LYS 58 far 0 98 0 - 7.1-9.4 HB VAL 6 - HD2 LYS 31 far 0 96 0 - 7.6-19.0 HB VAL 69 - HG13 ILE 67 far 0 82 0 - 8.8-9.4 HB VAL 6 - HD3 LYS 31 far 0 96 0 - 9.4-18.7 HB VAL 6 - HD2 LYS 58 far 0 92 0 - 9.7-18.5 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 2.0-3.2 852=43, 1.8/841=38...(40) * HB3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.0-3.3 852=43, 851/1.8=28...(40) HB VAL 25 - HD2 LYS 58 far 0 63 0 - 7.6-10.4 HB VAL 25 - HB2 GLN 50 far 0 67 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 893 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.49 A): 2 out of 15 assignments used, quality = 1.00: * HG2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/873=29...(36) HG2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/873=29...(34) QB ALA 57 - HD2 LYS 58 far 13 90 15 - 2.8-4.8 QB ALA 47 - HB2 GLN 50 far 0 100 0 - 4.0-6.1 HG LEU 70 - HG13 ILE 67 far 0 83 0 - 4.8-6.9 HB3 LYS 52 - HG13 ILE 67 far 0 61 0 - 6.6-11.2 HB2 LEU 36 - HD2 LYS 58 far 0 63 0 - 6.7-7.8 HB3 LYS 52 - HB2 GLN 50 far 0 81 0 - 7.0-9.3 QB ALA 3 - HD2 LYS 31 far 0 61 0 - 7.7-22.0 QB ALA 57 - HB2 GLN 50 far 0 94 0 - 8.1-9.9 QB ALA 3 - HD2 LYS 58 far 0 57 0 - 8.4-23.2 QB ALA 3 - HD3 LYS 31 far 0 61 0 - 8.8-21.9 HB3 LYS 52 - HD2 LYS 58 far 0 76 0 - 9.3-13.0 HG LEU 70 - HD2 LYS 58 far 0 97 0 - 9.5-13.4 HG LEU 70 - HB2 GLN 50 far 0 100 0 - 10.0-11.4 Violated in 11 structures by 0.02 A. Peak 894 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=54, 873/1.8=28...(36) HG3 LYS 31 + HD2 LYS 31 OK 97 100 100 97 2.2-2.9 3.0=54, 874/1.8=28...(34) HD3 LYS 58 + HD2 LYS 58 OK 96 96 100 100 1.8-1.8 1.8=100 QB ALA 64 - HG13 ILE 67 far 0 83 0 - 4.4-5.4 HB3 LYS 52 - HG13 ILE 67 far 0 65 0 - 6.6-11.2 HB3 LYS 52 - HB2 GLN 50 far 0 85 0 - 7.0-9.3 QB ALA 3 - HD2 LYS 31 far 0 96 0 - 7.7-22.0 QB ALA 3 - HD2 LYS 58 far 0 92 0 - 8.4-23.2 QB ALA 3 - HD3 LYS 31 far 0 96 0 - 8.8-21.9 HB3 LYS 52 - HD2 LYS 58 far 0 81 0 - 9.3-13.0 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: HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 914/3.6=19...(30) HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 914/3.6=19...(30) * HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 1.8/907=18...(30) HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.3-6.5 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 6.4-40.3 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.4-8.5 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 6.7-39.9 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 6.7-9.9 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 7.1-9.8 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.5-10.0 HB3 HIS 111 - HB2 GLN 50 far 0 100 0 - 7.9-32.4 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: HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 914/3.6=19...(30) * HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 914/3.6=19...(30) HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.3-3.0 3.0=77, 1.8/907=18...(30) HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.3-6.5 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 6.4-40.3 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.4-8.5 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 6.7-39.9 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 6.7-9.9 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 7.1-9.8 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.5-10.0 HB3 HIS 111 - HB2 GLN 50 far 0 100 0 - 7.9-32.4 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 4 assignments used, quality = 0.97: * HA LYS 31 + HE2 LYS 31 OK 90 100 90 100 2.6-5.3 828/3.9=71, 857/3.9=66...(22) HA LYS 31 + HE3 LYS 31 OK 75 100 75 100 2.8-5.2 828/3.9=71, 857/3.9=66...(22) HA ALA 3 - HE3 LYS 31 far 0 79 0 - 9.6-26.6 HA ALA 3 - HE2 LYS 31 far 0 79 0 - 9.6-26.9 Violated in 11 structures by 0.16 A. Peak 902 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.99: * HB2 LYS 31 + HE2 LYS 31 OK 95 100 95 100 3.9-5.2 839/3.9=66, 840/3.0=62...(40) HB2 LYS 31 + HE3 LYS 31 OK 90 100 90 100 3.8-5.3 839/3.9=66, 1.8/914=63...(40) HB3 LEU 70 - HE2 LYS 52 far 0 74 0 - 5.2-6.9 HB VAL 6 - HE2 LYS 31 far 0 96 0 - 8.4-19.5 HB VAL 6 - HE3 LYS 31 far 0 96 0 - 8.6-19.9 HB VAL 69 - HE2 LYS 52 far 0 98 0 - 9.7-11.6 Violated in 3 structures by 0.00 A. Peak 903 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.77: HB3 LYS 31 + HE3 LYS 31 OK 65 100 65 100 3.3-4.3 892/3.0=31, 892/3.0=31...(41) * HB3 LYS 31 + HE2 LYS 31 OK 35 100 35 100 3.4-4.3 892/3.0=31, 892/3.0=31...(41) Violated in 20 structures by 0.18 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 + HE2 LYS 31 OK 95 100 95 100 2.3-4.1 3.9=50, 882/3.0=30...(37) HG2 LYS 31 + HE3 LYS 31 OK 90 100 90 100 2.3-4.1 3.9=50, 3.0/914=32...(37) HB3 LYS 52 + HE2 LYS 52 OK 60 78 85 91 3.3-4.8 4.7=28, ~1585=26...(15) HG LEU 70 - HE2 LYS 52 far 0 99 0 - 5.5-7.1 QB ALA 3 - HE3 LYS 31 far 0 61 0 - 7.7-23.6 QB ALA 3 - HE2 LYS 31 far 0 61 0 - 8.3-23.3 QB ALA 47 - HE2 LYS 52 far 0 99 0 - 9.1-10.3 QB ALA 57 - HE2 LYS 52 far 0 91 0 - 9.8-11.4 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 2.1-3.7 3.9=43, 3.0/903=28...(36) * HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.1-3.8 3.9=43, 875/1.8=26...(36) HB3 LYS 52 + HE2 LYS 52 OK 63 82 85 90 3.3-4.8 4.7=24, ~1585=23...(16) QB ALA 3 - HE3 LYS 31 far 0 96 0 - 7.7-23.6 QB ALA 3 - HE2 LYS 31 far 0 96 0 - 8.3-23.3 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 9 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 887/1.8=13...(30) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 887/1.8=13...(30) * HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.1-6.1 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.2-9.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-10.8 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.5-10.0 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 9.7-14.2 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 9 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 887/1.8=13...(30) * HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 887/1.8=13...(30) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.1-6.1 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.2-9.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-10.8 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.5-10.0 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 9.7-14.2 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 4 assignments used, quality = 0.97: HA LYS 31 + HE2 LYS 31 OK 90 100 90 100 2.6-5.3 828/3.9=71, 857/3.9=66...(22) * HA LYS 31 + HE3 LYS 31 OK 75 100 75 100 2.8-5.2 828/3.9=71, 857/3.9=66...(22) HA ALA 3 - HE3 LYS 31 far 0 79 0 - 9.6-26.6 HA ALA 3 - HE2 LYS 31 far 0 79 0 - 9.6-26.9 Violated in 11 structures by 0.16 A. Peak 913 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.99: HB2 LYS 31 + HE2 LYS 31 OK 95 100 95 100 3.9-5.2 839/3.9=66, 840/3.0=62...(40) * HB2 LYS 31 + HE3 LYS 31 OK 90 100 90 100 3.8-5.3 839/3.9=66, 1.8/914=63...(40) HB3 LEU 70 - HE2 LYS 52 far 0 74 0 - 5.2-6.9 HB VAL 6 - HE2 LYS 31 far 0 96 0 - 8.4-19.5 HB VAL 6 - HE3 LYS 31 far 0 96 0 - 8.6-19.9 HB VAL 69 - HE2 LYS 52 far 0 98 0 - 9.7-11.6 Violated in 3 structures by 0.00 A. Peak 914 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.77: * HB3 LYS 31 + HE3 LYS 31 OK 65 100 65 100 3.3-4.3 892/3.0=31, 892/3.0=31...(41) HB3 LYS 31 + HE2 LYS 31 OK 35 100 35 100 3.4-4.3 892/3.0=31, 892/3.0=31...(41) Violated in 20 structures by 0.18 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 + HE2 LYS 31 OK 95 100 95 100 2.3-4.1 3.9=50, 882/3.0=30...(37) * HG2 LYS 31 + HE3 LYS 31 OK 90 100 90 100 2.3-4.1 3.9=50, 3.0/914=32...(37) HB3 LYS 52 + HE2 LYS 52 OK 60 78 85 91 3.3-4.8 4.7=28, ~1585=26...(15) HG LEU 70 - HE2 LYS 52 far 0 99 0 - 5.5-7.1 QB ALA 3 - HE3 LYS 31 far 0 61 0 - 7.7-23.6 QB ALA 3 - HE2 LYS 31 far 0 61 0 - 8.3-23.3 QB ALA 47 - HE2 LYS 52 far 0 99 0 - 9.1-10.3 QB ALA 57 - HE2 LYS 52 far 0 91 0 - 9.8-11.4 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 2.1-3.7 3.9=43, 3.0/903=28...(36) HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.1-3.8 3.9=43, 875/1.8=26...(36) HB3 LYS 52 + HE2 LYS 52 OK 63 82 85 90 3.3-4.8 4.7=24, ~1585=23...(16) QB ALA 3 - HE3 LYS 31 far 0 96 0 - 7.7-23.6 QB ALA 3 - HE2 LYS 31 far 0 96 0 - 8.3-23.3 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 9 assignments used, quality = 1.00: * HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 887/1.8=13...(30) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 887/1.8=13...(30) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.1-6.1 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.2-9.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-10.8 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.5-10.0 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 9.7-14.2 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 9 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 897/1.8=13...(30) * HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 887/1.8=13...(30) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=54, 887/1.8=13...(30) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.1-6.1 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.2-9.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-10.8 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.5-10.0 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 9.7-14.2 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 2.7-3.0 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 2.2-3.5 6417=100, 6418/1.8=81...(6) Violated in 5 structures by 0.06 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 2.5-2.9 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 5 structures by 0.07 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 2.6-2.7 3.0=100 HA3 GLY 30 - HA THR 33 far 0 77 0 - 6.8-7.6 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 2.1-2.2 941=100, 2.1/936=63...(15) HG12 ILE 11 - HA THR 33 far 0 75 0 - 5.3-6.6 QG2 THR 37 - HA THR 33 far 0 92 0 - 9.9-10.8 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 2.2-2.6 6425=100, 944/941=47...(13) H ASP 26 - HA THR 33 far 0 98 0 - 7.6-9.1 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 3.7-3.9 6420=100, 6421/2.1=82...(8) Violated in 18 structures by 0.06 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 2.6-2.7 3.0=92, 941/2.1=64...(13) 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 - 4.6-6.4 QG2 THR 37 - HB THR 33 far 0 92 0 - 9.3-10.2 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 2.1-3.1 6426=94, 944/2.1=58...(10) H ASP 26 - HB THR 33 far 0 98 0 - 6.8-7.8 Violated in 1 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 3.5-3.6 6421=100, 3.0/941=60...(9) Violated in 20 structures by 0.25 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 2.1-2.2 933=77, 936/2.1=54...(15) HA PHE 104 - QG2 THR 33 far 0 100 0 - 8.9-12.3 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 - 6.6-7.9 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 3.0-3.4 6427=94, 939/2.1=66...(10) H ASP 26 - QG2 THR 33 far 0 98 0 - 5.7-6.6 Violated in 15 structures by 0.05 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 - 8.6-9.3 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...(10) HD3 PRO 35 + HA SER 34 OK 93 98 100 95 2.3-2.3 959=67, 1.8/957=53...(7) 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 1 assignment 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) Violated in 17 structures by 0.13 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 2.9-3.5 6429=100, 6430/1.8=71...(12) H ASP 26 - HB2 SER 34 far 0 98 0 - 8.5-10.5 Violated in 12 structures by 0.09 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...(12) Violated in 3 structures by 0.02 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 - 8.5-11.0 HB3 SER 9 - HB2 SER 34 far 0 100 0 - 9.3-11.6 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 2.6-3.4 6430=100, 6429/1.8=72...(14) H ASP 26 - HB3 SER 34 far 0 98 0 - 8.3-10.0 Violated in 3 structures by 0.02 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...(13) Violated in 17 structures by 0.15 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 0 98 0 - 4.4-4.9 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...(6) 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...(6) 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 = 0.97: * HA SER 34 + HD3 PRO 35 OK 97 100 100 97 2.3-2.3 958/1.8=74, 960=50...(7) 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 96 100 100 96 2.3-2.3 959=73, 1.8/957=55...(7) HB2 SER 34 + HA SER 34 OK 96 98 100 97 2.4-3.0 950=74, 1.8/954=59...(10) 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 4.1-4.1 3.6=100 HA GLN 27 - HD2 PRO 35 far 0 93 0 - 7.8-8.2 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 3.9-3.9 3.0=100 HG3 GLN 27 + HD2 PRO 35 OK 40 100 50 80 4.6-7.5 9123/4.9=36, 9125/4.9=36...(5) HG2 GLU 110 - HD2 PRO 35 far 0 94 0 - 7.9-30.6 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 4.0-4.0 3.0=100 HB3 LEU 36 - HD2 PRO 35 far 0 99 0 - 7.4-7.8 Violated in 20 structures by 0.22 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 2.7-2.7 2.3=100 HG2 GLN 27 - HD2 PRO 35 far 0 99 0 - 5.4-7.5 HG3 GLU 110 - HD2 PRO 35 far 0 77 0 - 7.4-29.5 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 2.3-2.3 2.3=100 HB2 GLU 110 - HD2 PRO 35 far 0 99 0 - 8.0-29.3 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 45 98 60 77 3.2-3.8 950/958=39, ~959=16...(9) 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 3.6-3.6 3.6=100 HA GLN 27 - HD3 PRO 35 far 0 93 0 - 8.1-8.7 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 3.0-3.0 3.0=100 HG3 GLN 27 - HD3 PRO 35 far 0 100 0 - 5.6-8.4 HG2 GLU 110 - HD3 PRO 35 far 0 94 0 - 7.8-29.8 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 3.9-3.9 3.0=100 HB3 LEU 36 - HD3 PRO 35 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 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 2.3-2.3 2.3=100 HG2 GLN 27 - HD3 PRO 35 far 0 99 0 - 6.4-8.4 HG3 GLU 110 - HD3 PRO 35 far 0 77 0 - 7.3-28.6 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 3.0-3.0 2.3=100 HB2 GLU 110 - HD3 PRO 35 far 0 99 0 - 7.6-28.6 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 1 assignment used, quality = 1.00: * HD2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.3-2.3 2.3=100 HG3 GLN 27 - HA PRO 35 far 0 100 0 - 5.0-7.4 HG2 GLU 110 - HA PRO 35 far 0 94 0 - 7.3-29.4 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 2.3-2.3 2.3=100 HA GLN 27 - HB2 PRO 35 far 0 93 0 - 8.2-9.2 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 - 6.4-6.8 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 3 assignments used, quality = 1.00: * HG2 PRO 35 + HB2 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 GLU 110 - HB2 PRO 35 far 0 77 0 - 4.8-29.6 HG2 GLN 27 - HB2 PRO 35 far 0 99 0 - 7.6-9.4 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 2 assignments used, quality = 1.00: * HG3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLU 110 - HB2 PRO 35 far 0 99 0 - 6.0-29.5 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 3.9-3.9 3.0=100 HB3 SER 38 - HB2 PRO 35 far 0 100 0 - 7.2-7.9 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 3.0-3.0 3.0=100 HB2 SER 34 - HB2 PRO 35 far 0 98 0 - 6.6-7.0 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 3.9-4.4 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 2.7-2.7 2.3=100 HA GLN 27 - HB3 PRO 35 far 0 93 0 - 8.1-9.2 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 HG2 GLU 110 - HB3 PRO 35 far 0 94 0 - 4.7-32.0 HG3 GLN 27 - HB3 PRO 35 far 0 100 0 - 6.5-9.0 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 3 assignments used, quality = 1.00: * HG2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 GLU 110 - HB3 PRO 35 far 4 77 5 - 3.7-30.9 HG2 GLN 27 - HB3 PRO 35 far 0 99 0 - 7.4-9.2 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 2 assignments used, quality = 1.00: * HG3 PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 110 - HB3 PRO 35 far 0 99 0 - 4.5-30.7 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 4.0-4.0 3.0=100 HB3 SER 38 - HB3 PRO 35 far 0 100 0 - 6.3-7.3 Violated in 20 structures by 0.44 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 3.9-3.9 3.0=100 HB2 SER 34 - HB3 PRO 35 far 0 98 0 - 6.6-7.2 Violated in 20 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 3.3-4.0 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 4.0-4.0 3.8=100 HA GLN 27 - HG2 PRO 35 far 0 93 0 - 9.3-10.1 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 2.3-2.3 2.3=100 HG2 GLU 110 - HG2 PRO 35 far 0 94 0 - 5.6-32.0 HG3 GLN 27 - HG2 PRO 35 far 0 100 0 - 6.9-9.7 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 2.7-2.7 2.3=100 HB3 LEU 36 - HG2 PRO 35 far 0 99 0 - 8.0-8.2 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 0 99 0 - 6.0-30.7 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 2.7-2.7 2.3=100 HB3 SER 38 - HG2 PRO 35 far 0 100 0 - 8.6-9.6 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 2.3-2.3 2.3=100 HB2 SER 34 - HG2 PRO 35 far 0 98 0 - 5.9-6.4 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 3.9-3.9 3.8=100 HA GLN 27 - HG3 PRO 35 far 0 93 0 - 8.5-9.1 Violated in 0 structures by 0.00 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 3.0-3.0 2.3=100 HG2 GLU 110 - HG3 PRO 35 far 0 94 0 - 5.7-32.3 HG3 GLN 27 - HG3 PRO 35 far 0 100 0 - 5.7-8.5 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 2.3-2.3 2.3=100 HB3 LEU 36 - HG3 PRO 35 far 0 99 0 - 7.0-7.2 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 0 77 0 - 5.3-31.2 HG2 GLN 27 - HG3 PRO 35 far 0 99 0 - 6.6-8.6 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 2.3-2.3 2.3=100 HB3 SER 38 - HG3 PRO 35 far 0 100 0 - 8.4-9.5 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 3.0-3.0 2.3=100 HB2 SER 34 - HG3 PRO 35 far 0 98 0 - 5.4-5.8 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 2.9-2.9 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 7 assignments used, quality = 1.00: * HB2 LEU 36 + HA LEU 36 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 LYS 58 - HA LEU 36 far 0 99 0 - 6.0-7.1 HG13 ILE 11 - HA LEU 36 far 0 65 0 - 7.5-9.8 HD2 LYS 13 - HA LEU 36 far 0 92 0 - 7.7-12.0 HD3 LYS 13 - HA LEU 36 far 0 92 0 - 8.0-10.8 HB2 LEU 109 - HA LEU 36 far 0 93 0 - 8.1-30.1 QB ALA 57 - HA LEU 36 far 0 95 0 - 8.2-9.0 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 3.0-3.0 3.0=100 HB3 PRO 35 + HA LEU 36 OK 74 99 90 83 4.4-4.8 4.9=42, 9139/3.6=36...(6) HB VAL 25 - HA LEU 36 far 0 59 0 - 6.6-7.7 HG LEU 55 - HA LEU 36 far 0 100 0 - 8.3-9.1 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 5 assignments used, quality = 1.00: * HG LEU 36 + HA LEU 36 OK 100 100 100 100 2.8-3.3 3.7=100 HB3 LYS 58 - HA LEU 36 far 0 98 0 - 7.5-8.6 HB3 LEU 109 - HA LEU 36 far 0 99 0 - 7.6-30.2 HB2 LEU 55 - HA LEU 36 far 0 61 0 - 8.2-10.2 HG LEU 109 - HA LEU 36 far 0 75 0 - 9.9-29.6 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 3.8-3.9 1050=100, 2.1/1058=93...(9) QD2 LEU 109 - HA LEU 36 far 0 65 0 - 7.1-26.4 QD1 ILE 11 - HA LEU 36 far 0 87 0 - 7.3-9.4 HB3 LEU 55 - HA LEU 36 far 0 91 0 - 8.0-9.8 QG1 VAL 29 - HA LEU 36 far 0 61 0 - 8.7-9.4 QG2 VAL 69 - HA LEU 36 far 0 99 0 - 8.7-9.5 QG2 ILE 28 - HA LEU 36 far 0 99 0 - 9.4-10.1 Violated in 5 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 1.9-2.4 1058=100, 2.1/1050=49...(9) HG3 LYS 13 - HA LEU 36 far 0 100 0 - 8.6-11.6 HG2 LYS 13 - HA LEU 36 far 0 100 0 - 8.9-12.0 HG LEU 51 - HA LEU 36 far 0 59 0 - 9.3-11.9 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 2.5-3.1 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 2.4-2.6 3.0=100 HA LEU 12 - HB2 LEU 36 far 0 77 0 - 7.8-9.1 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 5 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 0 59 0 - 5.3-6.5 HB3 PRO 35 - HB2 LEU 36 far 0 99 0 - 5.7-6.2 HG LEU 55 - HB2 LEU 36 far 0 100 0 - 7.4-8.1 HB3 ARG 66 - HB2 LEU 36 far 0 73 0 - 9.9-11.6 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 7 assignments used, quality = 1.00: * HG LEU 36 + HB2 LEU 36 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 55 - HB2 LEU 36 far 0 61 0 - 7.2-9.4 HB3 LYS 58 - HB2 LEU 36 far 0 98 0 - 7.4-8.5 HB3 LEU 109 - HB2 LEU 36 far 0 99 0 - 8.9-30.0 HB2 ARG 66 - HB2 LEU 36 far 0 88 0 - 9.3-10.4 HB3 LYS 13 - HB2 LEU 36 far 0 70 0 - 9.8-11.6 QB ALA 62 - HB2 LEU 36 far 0 99 0 - 9.9-11.0 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 7 assignments used, quality = 1.00: * QD2 LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 ILE 11 - HB2 LEU 36 far 0 87 0 - 5.7-7.7 HB3 LEU 55 - HB2 LEU 36 far 0 91 0 - 6.9-8.9 QG2 VAL 69 - HB2 LEU 36 far 0 99 0 - 7.1-8.0 QG2 ILE 28 - HB2 LEU 36 far 0 99 0 - 7.9-8.4 QD2 LEU 109 - HB2 LEU 36 far 0 65 0 - 8.0-26.1 QG1 VAL 29 - HB2 LEU 36 far 0 61 0 - 8.3-8.8 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 5 assignments used, quality = 1.00: * QD1 LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.1-2.5 3.1=100 HG3 LYS 13 - HB2 LEU 36 far 0 100 0 - 7.4-10.3 HG2 LYS 13 - HB2 LEU 36 far 0 100 0 - 7.5-10.9 HG LEU 51 - HB2 LEU 36 far 0 59 0 - 8.2-10.8 HB2 LEU 12 - HB2 LEU 36 far 0 75 0 - 9.4-10.5 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 3.3-3.8 6449=100, 6450/1.8=95...(10) 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 2.5-2.8 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 3.0-3.0 3.0=100 HA LEU 12 - HB3 LEU 36 far 0 77 0 - 6.8-7.7 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 9 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 - 5.7-7.7 HD2 LYS 13 - HB3 LEU 36 far 0 92 0 - 5.9-9.9 HG3 LYS 58 - HB3 LEU 36 far 0 99 0 - 6.1-8.0 HD3 LYS 13 - HB3 LEU 36 far 0 92 0 - 6.3-8.7 HB3 LEU 51 - HB3 LEU 36 far 0 84 0 - 8.0-10.1 HB2 LEU 109 - HB3 LEU 36 far 0 93 0 - 8.2-28.8 QB ALA 57 - HB3 LEU 36 far 0 95 0 - 8.6-9.3 HG LEU 70 - HB3 LEU 36 far 0 75 0 - 9.8-11.8 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 7 assignments used, quality = 1.00: * HG LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 LEU 55 - HB3 LEU 36 far 0 61 0 - 6.9-8.8 HB3 LYS 58 - HB3 LEU 36 far 0 98 0 - 7.9-8.9 HB3 LEU 109 - HB3 LEU 36 far 0 99 0 - 8.0-28.7 HB2 ARG 66 - HB3 LEU 36 far 0 88 0 - 8.7-9.8 HB3 LYS 13 - HB3 LEU 36 far 0 70 0 - 9.1-10.2 HG LEU 12 - HB3 LEU 36 far 0 61 0 - 9.5-10.4 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 - 6.0-7.6 QG2 VAL 69 - HB3 LEU 36 far 0 99 0 - 6.4-7.3 HB3 LEU 55 - HB3 LEU 36 far 0 91 0 - 6.6-8.2 QD2 LEU 109 - HB3 LEU 36 far 0 65 0 - 8.0-25.1 QG2 ILE 28 - HB3 LEU 36 far 0 99 0 - 8.9-9.3 QD1 ILE 23 - HB3 LEU 36 far 0 65 0 - 9.1-10.3 QG1 VAL 29 - HB3 LEU 36 far 0 61 0 - 9.7-10.2 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 3.2-3.2 3.1=100 HG2 LYS 13 - HB3 LEU 36 far 0 100 0 - 6.6-9.7 HG LEU 51 - HB3 LEU 36 far 0 59 0 - 6.7-9.4 HG3 LYS 13 - HB3 LEU 36 far 0 100 0 - 6.8-9.4 HB2 LEU 12 - HB3 LEU 36 far 0 75 0 - 8.4-9.3 HG3 ARG 66 - HB3 LEU 36 far 0 94 0 - 9.9-12.2 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 1.9-2.4 6450=100, 6449/1.8=78...(12) 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 4 assignments used, quality = 1.00: * H LEU 36 + HG LEU 36 OK 100 100 100 100 4.4-4.7 5.2=100 H PHE 41 - HG LEU 109 far 0 37 0 - 7.7-30.4 H LEU 36 - HG LEU 109 far 0 59 0 - 8.5-27.0 H TRP 42 - HG LEU 109 far 0 45 0 - 9.6-29.6 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 2.8-3.3 3.7=100 HA LEU 12 + HG LEU 12 OK 31 31 100 100 2.8-3.1 3.7=100 HA ASN 108 - HG LEU 109 poor 17 43 40 - 4.0-6.8 HA LEU 12 - HG LEU 36 far 0 77 0 - 8.5-9.4 HA TRP 16 - HG LEU 109 far 0 58 0 - 9.5-22.5 HA LEU 36 - HG LEU 109 far 0 59 0 - 9.9-29.6 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 22 assignments used, quality = 1.00: * HB2 LEU 36 + HG LEU 36 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 109 + HG LEU 109 OK 50 50 100 100 2.5-2.9 3.0=100 HG3 LYS 58 - HG LEU 36 far 0 99 0 - 4.1-5.8 HD2 LYS 13 - HG LEU 12 far 0 40 0 - 5.8-7.7 HD3 LYS 13 - HG LEU 12 far 0 40 0 - 6.3-7.2 QB ALA 57 - HG LEU 36 far 0 95 0 - 6.6-7.3 HB3 LEU 51 - HG LEU 12 far 0 34 0 - 6.9-8.9 QB ALA 47 - HG LEU 12 far 0 30 0 - 7.2-8.0 HD2 LYS 13 - HG LEU 109 far 0 49 0 - 7.5-21.5 HD3 LYS 13 - HG LEU 109 far 0 49 0 - 7.7-21.7 HG13 ILE 11 - HG LEU 36 far 0 65 0 - 7.7-9.8 HB3 LEU 51 - HG LEU 36 far 0 84 0 - 7.8-9.6 HD2 LYS 13 - HG LEU 36 far 0 92 0 - 8.1-12.3 HG13 ILE 11 - HG LEU 12 far 0 25 0 - 8.3-8.9 HG LEU 70 - HG LEU 12 far 0 30 0 - 8.4-10.0 HD3 LYS 13 - HG LEU 36 far 0 92 0 - 8.5-11.2 HB ILE 77 - HG LEU 12 far 0 48 0 - 8.6-9.8 QB ALA 45 - HG LEU 109 far 0 56 0 - 9.2-28.1 QB ALA 47 - HG LEU 109 far 0 37 0 - 9.4-22.8 HG LEU 70 - HG LEU 36 far 0 75 0 - 9.5-11.7 HB2 LEU 109 - HG LEU 36 far 0 93 0 - 9.5-30.4 HG13 ILE 11 - HG LEU 109 far 0 32 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (1.75, 1.57, 27.00 ppm; 3.40 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 36 + HG LEU 36 OK 100 100 100 100 2.4-2.6 3.0=100 HB ILE 23 + HG LEU 12 OK 26 33 90 88 3.6-4.5 8777/2.1=47...(10) HB VAL 25 - HG LEU 36 far 0 59 0 - 4.6-5.5 HG LEU 55 - HG LEU 36 far 0 100 0 - 5.2-6.1 HB3 PRO 35 - HG LEU 109 far 0 56 0 - 5.7-26.7 HG12 ILE 23 - HG LEU 12 far 0 34 0 - 5.9-6.9 HB VAL 25 - HG LEU 12 far 0 22 0 - 6.2-7.1 HB3 PRO 35 - HG LEU 36 far 0 99 0 - 7.0-7.4 HB3 ARG 66 - HG LEU 36 far 0 73 0 - 8.5-10.4 HB3 LEU 36 - HG LEU 12 far 0 48 0 - 9.5-10.4 HG LEU 55 - HG LEU 12 far 0 48 0 - 9.6-11.1 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): 3 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 QD2 LEU 109 + HG LEU 109 OK 32 32 100 100 2.1-2.1 2.1=100 QG2 ILE 23 + HG LEU 12 OK 25 44 65 86 4.0-4.7 ~8777=32, ~8155=24...(13) QD1 ILE 23 - HG LEU 12 far 0 25 0 - 4.7-5.4 HB3 LEU 55 - HG LEU 36 far 0 91 0 - 5.1-6.8 QG2 VAL 69 - HG LEU 12 far 0 45 0 - 6.1-7.4 QG2 VAL 69 - HG LEU 36 far 0 99 0 - 6.4-7.4 QD1 ILE 11 - HG LEU 109 far 0 45 0 - 7.1-22.3 QD1 ILE 11 - HG LEU 12 far 0 36 0 - 7.4-7.7 QD1 ILE 11 - HG LEU 36 far 0 87 0 - 7.9-9.6 QD2 LEU 36 - HG LEU 12 far 0 48 0 - 8.5-9.7 QD2 LEU 109 - HG LEU 36 far 0 65 0 - 9.2-26.5 QD1 ILE 23 - HG LEU 36 far 0 65 0 - 9.5-10.5 QG2 ILE 28 - HG LEU 109 far 0 57 0 - 9.6-26.9 QG1 VAL 29 - HG LEU 109 far 0 29 0 - 9.6-29.5 QG2 ILE 23 - HG LEU 109 far 0 55 0 - 9.8-19.4 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 13 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 far 0 34 0 - 4.5-5.5 HG3 LYS 13 - HG LEU 12 far 0 48 0 - 4.9-6.7 HG2 LYS 13 - HG LEU 12 far 0 48 0 - 5.0-6.3 HG LEU 51 - HG LEU 12 far 0 22 0 - 6.3-8.9 HG3 LYS 13 - HG LEU 109 far 0 59 0 - 6.3-21.7 HG LEU 51 - HG LEU 36 far 0 59 0 - 7.0-9.1 HG2 LYS 13 - HG LEU 109 far 0 59 0 - 8.0-22.0 HG2 LYS 13 - HG LEU 36 far 0 100 0 - 8.8-11.9 HG3 ARG 66 - HG LEU 36 far 0 94 0 - 8.9-11.3 HG3 LYS 13 - HG LEU 36 far 0 100 0 - 9.0-11.7 HB2 LEU 12 - HG LEU 36 far 0 75 0 - 9.7-10.7 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 3.1-3.6 6451=100, 6450/3.0=94...(10) H THR 37 - HG LEU 109 far 0 59 0 - 8.2-26.8 H THR 37 - HG LEU 12 far 0 48 0 - 9.2-10.1 H ARG 66 - HG LEU 36 far 0 98 0 - 9.8-10.8 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 4.3-4.5 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 3 assignments used, quality = 1.00: * HA LEU 36 + QD2 LEU 36 OK 100 100 100 100 3.8-3.9 1058/2.1=88, 1022=86...(9) HA LEU 12 - QD2 LEU 36 far 0 77 0 - 6.3-7.2 HA HIS 7 - QD2 LEU 36 far 0 73 0 - 10.0-11.6 Violated in 20 structures by 0.17 A. Peak 1051 from cnoeabs.peaks (1.46, 0.79, 25.52 ppm; 3.16 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.1-2.5 3.1=100 HG3 LYS 58 + QD2 LEU 36 OK 34 99 35 98 2.6-5.1 3.0/10874=43...(17) HG13 ILE 11 - QD2 LEU 36 far 0 65 0 - 5.2-6.6 HB3 LEU 51 - QD2 LEU 36 far 0 84 0 - 5.9-8.6 QB ALA 57 - QD2 LEU 36 far 0 95 0 - 6.0-6.7 HG LEU 70 - QD2 LEU 36 far 0 75 0 - 6.9-8.1 HD2 LYS 13 - QD2 LEU 36 far 0 92 0 - 7.0-10.1 HD3 LYS 13 - QD2 LEU 36 far 0 92 0 - 7.3-9.0 HB2 LEU 109 - QD2 LEU 36 far 0 93 0 - 9.2-26.1 QB ALA 47 - QD2 LEU 36 far 0 75 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1052 from cnoeabs.peaks (1.75, 0.79, 25.52 ppm; 2.98 A): 2 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) HB VAL 25 + QD2 LEU 36 OK 23 59 45 87 3.3-4.4 2.1/8247=34, ~8944=25...(16) HG LEU 55 - QD2 LEU 36 far 5 100 5 - 3.8-4.4 HB3 ARG 66 - QD2 LEU 36 far 0 73 0 - 5.9-7.3 HB3 PRO 35 - QD2 LEU 36 far 0 99 0 - 7.0-7.3 HG12 ILE 23 - QD2 LEU 36 far 0 84 0 - 9.1-10.6 HB ILE 23 - QD2 LEU 36 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (1.57, 0.79, 25.52 ppm; 3.00 A): 1 out of 9 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 poor 15 61 25 - 3.5-5.3 HB3 LYS 58 - QD2 LEU 36 far 0 98 0 - 4.3-5.5 HB2 ARG 66 - QD2 LEU 36 far 0 88 0 - 5.4-6.3 QB ALA 62 - QD2 LEU 36 far 0 99 0 - 6.7-7.5 HG LEU 12 - QD2 LEU 36 far 0 61 0 - 8.5-9.7 HB3 LEU 109 - QD2 LEU 36 far 0 99 0 - 8.9-26.0 HB3 LYS 13 - QD2 LEU 36 far 0 70 0 - 9.2-10.2 HG13 ILE 67 - QD2 LEU 36 far 0 73 0 - 9.4-10.1 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 6 assignments used, quality = 1.00: * QD1 LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.0-2.1 2.1=100 HG LEU 51 - QD2 LEU 36 far 0 59 0 - 5.2-7.3 HG3 ARG 66 - QD2 LEU 36 far 0 94 0 - 6.1-8.2 HG2 LYS 13 - QD2 LEU 36 far 0 100 0 - 7.1-9.4 HB2 LEU 12 - QD2 LEU 36 far 0 75 0 - 7.1-8.2 HG3 LYS 13 - QD2 LEU 36 far 0 100 0 - 7.4-9.5 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 3.3-4.3 6452=95, 1064/2.1=77...(13) H ARG 66 - QD2 LEU 36 far 0 98 0 - 6.7-7.2 Violated in 2 structures by 0.00 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 4.1-4.4 3.0/1058=94, 4.7=93...(9) 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 1.9-2.4 1023=73, 3.0/1060=39...(8) HA LEU 12 - QD1 LEU 36 far 0 77 0 - 8.5-9.2 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 9 assignments used, quality = 1.00: * HB2 LEU 36 + QD1 LEU 36 OK 99 100 100 99 2.1-2.5 3.1=74, 1.8/1060=60...(19) HG3 LYS 58 + QD1 LEU 36 OK 96 99 100 97 2.3-3.7 3.0/10873=42...(17) QB ALA 57 - QD1 LEU 36 far 0 95 0 - 5.4-6.1 HG13 ILE 11 - QD1 LEU 36 far 0 65 0 - 6.8-8.3 HD2 LYS 13 - QD1 LEU 36 far 0 92 0 - 7.9-11.3 HD3 LYS 13 - QD1 LEU 36 far 0 92 0 - 8.2-10.3 HB3 LEU 51 - QD1 LEU 36 far 0 84 0 - 8.3-10.0 HB2 LEU 109 - QD1 LEU 36 far 0 93 0 - 8.8-26.8 HG LEU 70 - QD1 LEU 36 far 0 75 0 - 9.2-10.3 Violated in 0 structures by 0.00 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 3.2-3.2 3.1=93, 3.0/1058=53...(19) HB3 PRO 35 - QD1 LEU 36 far 0 99 0 - 5.6-6.1 HB VAL 25 - QD1 LEU 36 far 0 59 0 - 5.7-6.5 HG LEU 55 - QD1 LEU 36 far 0 100 0 - 5.8-6.2 HB3 ARG 66 - QD1 LEU 36 far 0 73 0 - 7.4-9.1 Violated in 20 structures by 0.13 A. Peak 1061 from cnoeabs.peaks (1.57, 1.15, 24.55 ppm; 2.65 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 36 + QD1 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 58 - QD1 LEU 36 far 0 98 0 - 3.8-4.8 HB2 LEU 55 - QD1 LEU 36 far 0 61 0 - 4.8-6.8 HB2 ARG 66 - QD1 LEU 36 far 0 88 0 - 6.8-8.3 QB ALA 62 - QD1 LEU 36 far 0 99 0 - 7.7-8.4 HB3 LEU 109 - QD1 LEU 36 far 0 99 0 - 8.3-26.8 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 2.0-2.1 2.1=100 HB3 LEU 55 - QD1 LEU 36 far 0 91 0 - 4.7-6.5 QG2 VAL 69 - QD1 LEU 36 far 0 99 0 - 6.2-6.9 QD1 ILE 11 - QD1 LEU 36 far 0 87 0 - 6.7-8.2 QG1 VAL 29 - QD1 LEU 36 far 0 61 0 - 7.1-8.1 QG2 ILE 28 - QD1 LEU 36 far 0 99 0 - 7.5-8.4 QD2 LEU 109 - QD1 LEU 36 far 0 65 0 - 7.7-23.3 QD1 ILE 67 - QD1 LEU 36 far 0 99 0 - 9.5-10.8 QD1 ILE 23 - QD1 LEU 36 far 0 65 0 - 9.6-10.4 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 6450/1060=73...(12) H ARG 66 - QD1 LEU 36 far 0 98 0 - 8.3-9.1 Violated in 20 structures by 0.11 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): 1 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 far 0 90 0 - 5.3-5.9 HB3 GLN 50 - HA THR 37 far 0 71 0 - 7.9-10.1 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): 1 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 far 0 90 0 - 4.9-5.5 HB3 GLN 50 - HB THR 37 far 0 71 0 - 5.9-8.1 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 2.1-2.6 6461=100, 6462/2.1=63...(8) 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 2 assignments used, quality = 1.00: * H THR 37 + QG2 THR 37 OK 100 100 100 100 2.2-2.6 4.1=61, 3.0/1076=60...(14) H ARG 66 - QG2 THR 37 far 0 98 0 - 8.6-9.2 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...(5) 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 - 7.8-8.7 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 3.7-3.9 6462=100, 1074/2.1=75...(8) Violated in 0 structures by 0.00 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 2.9-2.9 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 - 7.9-8.7 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 2.4-2.4 3.0=100 HD2 PRO 35 - HA SER 38 far 0 100 0 - 9.8-10.5 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 2.5-2.5 3.6=99 H LEU 51 - HA SER 38 far 0 96 0 - 9.8-10.7 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...(8) 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 LEU 109 - HB2 SER 38 far 0 92 0 - 5.7-32.7 HA ALA 24 - HB2 SER 38 far 0 98 0 - 6.4-6.9 HA ALA 47 - HA PRO 43 far 0 52 0 - 6.4-7.7 HA ALA 47 - HB2 SER 38 far 0 98 0 - 8.6-9.6 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 - 8.4-9.8 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 3.5-3.7 1094/1.8=77, 6470=67...(6) H LEU 51 - HB2 SER 38 far 0 96 0 - 8.8-9.7 H LEU 51 - HA PRO 43 far 0 49 0 - 9.8-11.4 Violated in 20 structures by 0.12 A. Peak 1090 from cnoeabs.peaks (8.28, 3.70, 63.43 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: * H SER 38 + HB3 SER 38 OK 98 100 100 98 2.9-3.2 1085/1.8=71, 3.9=64...(6) 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 2.4-2.4 3.0=97, 3.0/1090=42...(6) HA LEU 109 - HB3 SER 38 far 0 92 0 - 4.1-32.2 HA ALA 24 - HB3 SER 38 far 0 98 0 - 7.0-7.6 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 - 8.6-9.6 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 3.5-3.5 6471=71, 1089/1.8=66...(4) Violated in 20 structures by 0.20 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 - 8.0-9.2 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 - 8.1-10.3 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 2.5-3.0 3.0=100 HE3 LYS 13 - HA TYR 39 far 0 85 0 - 6.7-7.7 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 2.3-3.7 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 = 0.98: * QE TYR 39 + HA TYR 39 OK 98 100 100 98 4.3-5.6 5.7=81, 8890/9200=68 HE21 GLN 50 - HA TYR 39 far 0 88 0 - 7.9-10.9 Violated in 8 structures by 0.14 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 2.1-2.3 6480=100, 8279/9199=38...(8) 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 2.2-3.6 4.0=100 H LEU 51 - HB2 TYR 39 far 0 96 0 - 9.8-11.3 HE3 TRP 16 - HB2 TYR 39 far 0 75 0 - 10.0-13.0 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 - 6.4-8.7 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 2.3-2.6 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 2.8-4.3 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 2 assignments used, quality = 1.00: * H TYR 39 + HB3 TYR 39 OK 100 100 100 100 2.1-3.5 4.0=100 H LEU 51 + HB2 ASP 53 OK 53 71 95 79 4.7-5.9 6658/4.0=64, 3.6/1602=41 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 2.5-3.0 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 4 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 far 8 76 10 - 4.8-7.3 HB2 GLN 49 - HB2 ASP 53 far 3 59 5 - 4.8-7.2 HG3 GLN 50 - HB3 TYR 39 far 0 99 0 - 9.1-12.4 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 2.3-2.6 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 2.4-3.0 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 2.3-3.0 3.0=100 HB3 TRP 48 - HA PHE 40 far 0 100 0 - 9.6-10.6 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 2.1-2.9 3.7=100 HZ PHE 40 - HA PHE 40 far 0 61 0 - 6.0-6.4 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 2.1-2.5 6494=100, 6496/3.0=40...(6) H TRP 42 - HA PHE 40 far 0 100 0 - 6.1-6.5 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 2.6-3.8 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 2.4-3.0 3.0=100 HA GLN 27 - HB3 ASP 65 far 0 89 0 - 8.4-9.3 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 - 7.0-8.1 HA ILE 77 - HB2 ASP 82 far 0 88 0 - 7.6-9.5 HA ILE 77 - HB2 PHE 40 far 0 100 0 - 9.3-11.1 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 2.3-2.7 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): 2 out of 3 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 40 OK 100 100 100 100 2.3-4.1 4.5=100 H ALA 62 + HB3 ASP 65 OK 59 59 100 100 2.3-2.8 2.9/8390=90, 9653=73...(11) H TRP 42 - HB2 PHE 40 poor 18 100 30 59 5.8-6.4 8314/8307=45...(3) 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 2.5-3.8 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 2.3-3.0 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 2.3-2.6 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 2.8-4.3 4.5=100 H TRP 42 + HB3 PHE 40 OK 38 100 45 84 6.0-6.5 4.6/6496=65...(4) 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...(7) 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 2.6-2.9 3.0=100 HB3 LEU 17 - HA PHE 41 far 0 91 0 - 6.5-7.8 HG2 GLN 50 - HA PHE 41 far 0 100 0 - 7.2-9.7 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 2.7-3.0 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 3 assignments used, quality = 1.00: * QD PHE 41 + HA PHE 41 OK 100 100 100 100 2.2-3.0 3.7=100 HH2 TRP 80 - HA PHE 41 far 0 88 0 - 7.9-12.7 H LEU 17 - HA PHE 41 far 0 88 0 - 8.0-9.0 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...(7) 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 2.1-3.7 4.0=100 H TRP 42 + HB2 PHE 41 OK 99 100 100 100 2.7-4.4 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 2.6-2.9 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 HH2 TRP 80 - HB2 PHE 41 far 0 88 0 - 7.9-13.4 H LEU 17 - HB2 PHE 41 far 0 88 0 - 9.0-11.4 HE22 GLN 19 - HB2 PHE 41 far 0 63 0 - 9.9-16.3 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 2.7-4.4 4.6=93, 6509/3.0=82...(8) H PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.1-3.7 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 2.1-3.4 4.0=100 H TRP 42 + HB3 PHE 41 OK 99 100 100 99 2.8-4.3 4.6=84, 6509/3.0=79...(8) H LEU 36 - HE3 LYS 58 far 0 51 0 - 6.2-8.2 H ALA 62 - HE3 LYS 58 far 0 50 0 - 8.7-9.9 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 2.7-3.0 3.0=100 HB THR 37 + HE3 LYS 58 OK 57 64 90 99 5.1-6.3 2.1/9186=83, ~9557=80...(4) 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 HG2 GLU 54 - HE3 LYS 58 far 0 42 0 - 5.0-6.7 HG2 GLN 50 - HB3 PHE 41 far 0 100 0 - 7.0-9.2 HB3 LEU 17 - HB3 PHE 41 far 0 91 0 - 8.0-9.5 HG2 GLU 56 - HE3 LYS 58 far 0 78 0 - 8.3-10.6 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 4 assignments used, quality = 1.00: * QD PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 H TRP 60 - HE3 LYS 58 far 0 66 0 - 7.0-7.9 HH2 TRP 80 - HB3 PHE 41 far 0 88 0 - 9.2-14.8 H LEU 17 - HB3 PHE 41 far 0 88 0 - 9.8-11.4 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 2.1-3.4 4.0=100 * H TRP 42 + HB3 PHE 41 OK 99 100 100 99 2.8-4.3 4.6=84, 6509/3.0=79...(8) H LEU 36 - HE3 LYS 58 far 0 61 0 - 6.2-8.2 H ALA 62 - HE3 LYS 58 far 0 39 0 - 8.7-9.9 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 2.2-2.8 3.0=100 HB3 TRP 42 + HA TRP 42 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 46 - HA TRP 42 far 0 100 0 - 6.1-7.9 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 2.2-2.8 3.0=100 * HB3 TRP 42 + HA TRP 42 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 46 - HA TRP 42 far 0 100 0 - 6.1-7.9 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 2.2-2.8 3.0=100 HA TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 22 + HB3 TRP 42 OK 48 98 95 51 3.3-6.4 6515/3.8=36...(3) HA ALA 22 + HB2 TRP 42 OK 39 98 80 51 4.1-7.5 6515/3.8=36...(3) 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 2.7-3.4 3.8=100 H TRP 42 + HB2 TRP 42 OK 100 100 100 100 2.8-4.0 3.8=100 H PHE 41 + HB2 TRP 42 OK 46 100 95 49 5.3-6.8 9233/8308=24...(4) H PHE 41 + HB3 TRP 42 OK 42 100 95 45 4.6-6.8 9233/8308=26...(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 2.2-2.8 3.0=100 * HA TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 22 + HB3 TRP 42 OK 48 98 95 51 3.3-6.4 6515/3.8=36...(3) HA ALA 22 + HB2 TRP 42 OK 39 98 80 51 4.1-7.5 6515/3.8=36...(3) 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 - 7.2-8.0 HB3 LYS 84 - HD2 PRO 43 far 0 61 0 - 7.4-11.6 HB ILE 77 - HD2 PRO 43 far 0 93 0 - 9.0-12.6 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 2.3-3.0 2.3=100 HB3 ARG 44 - HD2 PRO 43 poor 18 61 50 59 4.5-7.7 3.9/6529=28, ~9251=20...(5) 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 - 6.2-10.2 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 - 7.0-8.4 HB3 LYS 84 - HD3 PRO 43 far 0 61 0 - 7.8-10.5 HB ILE 77 - HD3 PRO 43 far 0 93 0 - 8.4-11.4 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 far 6 61 10 - 4.5-7.5 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...(7) 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 2 assignments used, quality = 1.00: * H ARG 44 + HD3 PRO 43 OK 100 100 100 100 2.9-5.1 6530=100, 9255/4.6=72...(9) HE21 GLN 19 - HD3 PRO 43 far 0 63 0 - 8.2-13.4 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 34 100 45 76 6.1-7.6 8508/4.7=43...(4) 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 91 92 100 100 4.9-6.3 6532/3.6=90, 4.1/9267=78...(7) HB2 GLN 50 - HB2 SER 38 poor 7 49 65 23 6.2-8.1 10752/10756=11...(3) HB2 GLN 50 - HA PRO 43 far 0 96 0 - 9.1-11.3 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 10 assignments used, quality = 1.00: * HG2 PRO 43 + HA PRO 43 OK 100 100 100 100 3.9-4.0 3.8=100 QB ALA 45 + HA PRO 43 OK 98 98 100 100 4.9-6.1 2.9/9267=89, ~8294=69...(11) HB2 LEU 109 - HB2 SER 38 far 8 55 15 - 5.1-31.7 HD3 LYS 13 - HB2 SER 38 far 0 55 0 - 7.9-12.3 QB ALA 45 - HB2 SER 38 far 0 52 0 - 8.0-9.2 HB3 LEU 51 - HB2 SER 38 far 0 55 0 - 8.0-10.8 HB ILE 77 - HA PRO 43 far 0 93 0 - 8.2-10.4 HD2 LYS 13 - HB2 SER 38 far 0 55 0 - 8.8-12.6 QB ALA 57 - HB2 SER 38 far 0 26 0 - 9.4-10.3 HB2 LEU 36 - HB2 SER 38 far 0 44 0 - 9.7-10.0 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 - 8.8-10.8 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 2.8-3.6 3.6=100 H GLN 49 - HA PRO 43 far 0 87 0 - 7.1-8.8 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 3.9-4.0 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 5 92 5 - 4.8-7.7 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 - 6.9-8.9 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 5 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 - 6.5-7.5 HB ILE 77 - HB3 PRO 43 far 0 93 0 - 8.5-11.5 HB3 LYS 84 - HB3 PRO 43 far 0 61 0 - 9.3-12.6 HB2 LEU 109 - HB3 LYS 31 far 0 75 0 - 9.9-36.4 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 2.3-3.0 2.3=100 HB3 ARG 44 - HB3 PRO 43 far 0 61 0 - 5.3-7.7 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 3.9-4.0 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 far 0 64 0 - 5.7-8.0 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 - 8.9-10.6 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 3.0-3.0 3.0=100 HB2 LEU 55 - HG3 LYS 58 far 0 52 0 - 4.8-7.7 HB2 ARG 44 - HG2 PRO 43 far 0 92 0 - 5.3-6.4 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 6 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 - HG3 LYS 58 far 3 62 5 - 4.6-7.1 HB3 ARG 44 - HG2 PRO 43 far 0 61 0 - 4.8-7.0 HB2 GLU 56 - HG3 LYS 58 far 0 86 0 - 7.0-9.2 HG3 GLU 56 - HG3 LYS 58 far 0 69 0 - 7.7-10.5 HB2 GLU 110 - HG3 LYS 58 far 0 61 0 - 9.5-32.3 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 3.9-4.0 3.8=100 HA GLU 56 - HG3 LYS 58 far 0 83 0 - 5.7-8.0 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 10 52 20 - 4.9-6.8 HA GLN 81 - HG2 PRO 43 far 0 100 0 - 8.0-11.8 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 3.9-4.0 3.8=100 HD2 PRO 43 + HG3 PRO 43 OK 97 97 100 100 2.3-3.0 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 - 8.4-10.4 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 2.3-3.0 2.3=100 HB2 ARG 44 - HG3 PRO 43 far 5 92 5 - 4.8-7.9 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 - 6.7-8.4 HB3 LYS 84 - HG3 PRO 43 far 0 61 0 - 8.3-11.5 HB ILE 77 - HG3 PRO 43 far 0 93 0 - 9.9-13.1 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 2.3-3.0 2.3=100 HA PRO 43 + HG3 PRO 43 OK 97 97 100 100 3.9-4.0 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 - 7.2-10.6 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 2.3-2.7 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): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 43 - HA ARG 44 far 0 92 0 - 4.2-5.9 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 - 4.8-5.9 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 = 0.98: * HG2 ARG 44 + HA ARG 44 OK 87 100 90 97 2.5-3.9 4.0=41, 1.8/1288=28...(24) HG3 ARG 44 + HA ARG 44 OK 87 100 90 97 2.0-4.0 4.0=41, 1.8/1279=28...(24) Violated in 4 structures by 0.04 A. Peak 1256 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 2.96 A): 2 out of 2 assignments used, quality = 0.98: HG2 ARG 44 + HA ARG 44 OK 87 100 90 97 2.5-3.9 4.0=41, 1.8/1288=28...(24) * HG3 ARG 44 + HA ARG 44 OK 87 100 90 97 2.0-4.0 4.0=41, 1.8/1279=28...(24) Violated in 4 structures by 0.04 A. Peak 1257 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HA ARG 44 OK 95 100 95 100 2.2-5.1 1297=44, 3.0/1255=40...(19) * HD2 ARG 44 + HA ARG 44 OK 95 100 95 100 2.2-5.3 5.4=44, 3.0/1255=40...(19) Violated in 1 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 44 + HA ARG 44 OK 95 100 95 100 2.2-5.1 1306=44, 3.0/1255=40...(19) HD2 ARG 44 + HA ARG 44 OK 95 100 95 100 2.2-5.3 5.4=44, 3.0/1255=40...(19) Violated in 1 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 3.3-3.6 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 2 assignments used, quality = 1.00: * H ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.9 3.9=100 H GLN 49 - HB2 ARG 44 far 0 87 0 - 9.5-11.6 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 2.6-3.0 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 4 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 - 4.8-7.9 HB2 LEU 17 - HB2 ARG 44 far 0 84 0 - 8.6-11.8 HB2 GLU 110 - HB2 ARG 44 far 0 100 0 - 9.3-39.3 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 4 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 HB3 LEU 109 - HB2 ARG 44 far 0 94 0 - 9.7-35.4 HG LEU 109 - HB2 ARG 44 far 0 61 0 - 9.9-33.1 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 4 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 HB3 LEU 109 - HB2 ARG 44 far 0 96 0 - 9.7-35.4 HG LEU 109 - HB2 ARG 44 far 0 65 0 - 9.9-33.1 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: * HD2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.5-3.8 3.5=100 HD3 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 - 7.4-36.9 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 2.6-3.9 3.5=100 HD2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.5-3.8 3.5=100 HB3 HIS 111 - HB2 ARG 44 far 0 91 0 - 7.4-36.9 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 1.9-3.4 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 = 1.00: * H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-4.1 6533=100, 6532/1.8=82...(14) HE21 GLN 19 - HB2 GLN 89 far 0 47 0 - 4.6-12.0 H GLN 86 - HB2 GLN 89 far 0 51 0 - 8.3-10.8 HE21 GLN 19 - HB3 ARG 44 far 0 63 0 - 9.4-15.6 H GLN 49 - HB3 ARG 44 far 0 87 0 - 9.5-12.6 Violated in 1 structures by 0.02 A. Peak 1270 from cnoeabs.peaks (3.77, 1.89, 30.40 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 84 - HB2 GLN 89 far 0 48 0 - 5.4-9.8 HB3 TRP 16 - HB2 GLN 89 far 0 81 0 - 5.7-12.2 HA TRP 80 - HB2 GLN 89 far 0 84 0 - 7.6-10.3 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 - 5.3-7.7 HB2 GLN 50 - HB3 ARG 44 far 0 100 0 - 9.9-12.5 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 4 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 2.4-3.0 2.9=100 HB3 LEU 83 - HB2 GLN 89 far 0 76 0 - 5.0-7.9 HG LEU 109 - HB3 ARG 44 far 0 61 0 - 9.9-34.7 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 4 assignments used, quality = 1.00: * HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 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 0 78 0 - 5.0-7.9 HG LEU 109 - HB3 ARG 44 far 0 65 0 - 9.9-34.7 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 3 assignments used, quality = 1.00: * HD2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.7 3.5=100 HD3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.0-3.7 3.5=100 HB3 HIS 111 - HB3 ARG 44 far 0 92 0 - 8.7-38.6 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 3 assignments used, quality = 1.00: * HD3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.0-3.7 3.5=100 HD2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 HIS 111 - HB3 ARG 44 far 0 91 0 - 8.7-38.6 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 2.2-4.3 4.1=100 H ASN 85 - HB2 GLN 89 far 0 53 0 - 8.6-11.9 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 1.9-4.7 6533/2.9=78, 6532/2.9=78...(18) H ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.1-4.6 6533/2.9=78, 6532/2.9=78...(17) HE21 GLN 19 - HG2 ARG 44 far 0 63 0 - 8.5-17.6 HE21 GLN 19 - HG3 ARG 44 far 0 63 0 - 8.7-18.2 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 2.5-3.9 4.0=60, 1256/1.8=41...(25) HA ARG 44 + HG3 ARG 44 OK 99 100 100 99 2.0-4.0 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 93 100 100 93 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 - 4.3-8.9 HB3 PRO 43 - HG3 ARG 44 far 0 92 0 - 5.7-8.9 HB2 GLN 50 - HG2 ARG 44 far 0 100 0 - 8.4-13.5 HB2 GLN 50 - HG3 ARG 44 far 0 100 0 - 9.0-13.6 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 2.4-3.0 2.9=100 HG3 PRO 43 - HG2 ARG 44 far 3 61 5 - 2.4-9.0 HG3 PRO 43 - HG3 ARG 44 far 3 61 5 - 3.6-8.7 HB2 LEU 17 - HG3 ARG 44 far 0 84 0 - 7.9-13.6 HB2 GLU 110 - HG2 ARG 44 far 0 100 0 - 8.2-40.0 HB2 LEU 17 - HG2 ARG 44 far 0 84 0 - 8.8-12.6 HB2 GLU 110 - HG3 ARG 44 far 0 100 0 - 9.4-38.8 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 2.5-3.0 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 2.5-3.0 3.0=100 HB3 HIS 111 - HG2 ARG 44 far 0 92 0 - 8.0-37.9 HB3 HIS 111 - HG3 ARG 44 far 0 92 0 - 8.9-36.6 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 2.5-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 111 - HG2 ARG 44 far 0 91 0 - 8.0-37.9 HB3 HIS 111 - HG3 ARG 44 far 0 91 0 - 8.9-36.6 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 2.4-4.7 6542/2.9=79, 6544=54...(10) H ALA 45 + HG3 ARG 44 OK 100 100 100 100 2.4-5.1 6542/2.9=79, 6544/1.8=51...(9) 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 1.9-4.7 6533/2.9=78, 6532/2.9=78...(18) * H ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.1-4.6 6533/2.9=78, 6532/2.9=78...(17) HE21 GLN 19 - HG2 ARG 44 far 0 63 0 - 8.5-17.6 HE21 GLN 19 - HG3 ARG 44 far 0 63 0 - 8.7-18.2 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 2.5-3.9 4.0=60, 1256/1.8=41...(25) * HA ARG 44 + HG3 ARG 44 OK 99 100 100 99 2.0-4.0 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 + HG2 ARG 44 OK 93 100 100 93 2.2-3.0 2.9=69, 3.0/1256=17...(20) * HB2 ARG 44 + HG3 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 - 4.3-8.9 HB3 PRO 43 - HG3 ARG 44 far 0 92 0 - 5.7-8.9 HB2 GLN 50 - HG2 ARG 44 far 0 100 0 - 8.4-13.5 HB2 GLN 50 - HG3 ARG 44 far 0 100 0 - 9.0-13.6 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 2.4-3.0 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 3 61 5 - 2.4-9.0 HG3 PRO 43 - HG3 ARG 44 far 3 61 5 - 3.6-8.7 HB2 LEU 17 - HG3 ARG 44 far 0 84 0 - 7.9-13.6 HB2 GLU 110 - HG2 ARG 44 far 0 100 0 - 8.2-40.0 HB2 LEU 17 - HG2 ARG 44 far 0 84 0 - 8.8-12.6 HB2 GLU 110 - HG3 ARG 44 far 0 100 0 - 9.4-38.8 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 2.5-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 111 - HG2 ARG 44 far 0 92 0 - 8.0-37.9 HB3 HIS 111 - HG3 ARG 44 far 0 92 0 - 8.9-36.6 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 2.5-3.0 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 2.5-3.0 3.0=100 HB3 HIS 111 - HG2 ARG 44 far 0 91 0 - 8.0-37.9 HB3 HIS 111 - HG3 ARG 44 far 0 91 0 - 8.9-36.6 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 2.4-4.7 6542/2.9=79, 6544=53...(10) * H ALA 45 + HG3 ARG 44 OK 100 100 100 100 2.4-5.1 6542/2.9=79, 6544/1.8=51...(9) 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 + HD3 ARG 44 OK 100 100 100 100 2.5-5.7 6533/3.5=85, 6532/3.5=85...(16) * H ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.8-5.7 6533/3.5=85, 6532/3.5=85...(16) HE21 GLN 19 - HD2 ARG 44 far 0 63 0 - 7.5-16.4 HE21 GLN 19 - HD3 ARG 44 far 0 63 0 - 8.1-16.3 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 2.2-5.1 5.4=51, 1255/3.0=43...(19) * HA ARG 44 + HD2 ARG 44 OK 95 100 95 100 2.2-5.3 5.4=51, 1255/3.0=43...(19) 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 96 100 100 96 2.6-3.9 3.5=68, 1280/3.0=29...(15) * HB2 ARG 44 + HD2 ARG 44 OK 95 100 100 95 2.5-3.8 3.5=68, 1280/3.0=29...(15) HB3 PRO 43 - HD3 ARG 44 far 0 92 0 - 5.8-10.0 HB3 PRO 43 - HD2 ARG 44 far 0 92 0 - 5.9-10.0 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 8 assignments used, quality = 1.00: * HB3 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.0-3.7 3.5=100 HG3 PRO 43 - HD3 ARG 44 far 3 61 5 - 3.9-10.1 HG3 PRO 43 - HD2 ARG 44 far 0 61 0 - 5.0-9.5 HB2 GLU 110 - HD3 ARG 44 far 0 100 0 - 7.7-41.0 HB2 LEU 17 - HD2 ARG 44 far 0 84 0 - 7.7-12.6 HB2 GLU 110 - HD2 ARG 44 far 0 100 0 - 8.3-40.3 HB2 LEU 17 - HD3 ARG 44 far 0 84 0 - 8.3-12.0 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 8 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 2.5-3.0 3.0=88, 1280/3.5=20...(8) HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.5-3.0 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) HG LEU 109 - HD2 ARG 44 far 0 61 0 - 7.7-33.6 HB3 LEU 109 - HD2 ARG 44 far 0 94 0 - 7.8-36.0 HG LEU 109 - HD3 ARG 44 far 0 61 0 - 8.4-34.5 HB3 LEU 109 - HD3 ARG 44 far 0 94 0 - 8.5-36.9 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 8 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) HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.5-3.0 3.0=88, 1289/3.5=20...(8) HG2 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.5-3.0 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) HG LEU 109 - HD2 ARG 44 far 0 65 0 - 7.7-33.6 HB3 LEU 109 - HD2 ARG 44 far 0 96 0 - 7.8-36.0 HG LEU 109 - HD3 ARG 44 far 0 65 0 - 8.4-34.5 HB3 LEU 109 - HD3 ARG 44 far 0 96 0 - 8.5-36.9 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 2.5-5.7 6533/3.5=85, 6532/3.5=85...(16) H ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.8-5.7 6533/3.5=85, 6532/3.5=85...(16) HE21 GLN 19 - HD2 ARG 44 far 0 63 0 - 7.5-16.4 HE21 GLN 19 - HD3 ARG 44 far 0 63 0 - 8.1-16.3 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 2.2-5.1 5.4=51, 1255/3.0=43...(19) HA ARG 44 + HD2 ARG 44 OK 95 100 95 100 2.2-5.3 5.4=51, 1255/3.0=43...(19) 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 96 100 100 96 2.6-3.9 3.5=68, 1280/3.0=29...(15) HB2 ARG 44 + HD2 ARG 44 OK 95 100 100 95 2.5-3.8 3.5=68, 1280/3.0=29...(15) HB3 PRO 43 - HD3 ARG 44 far 0 92 0 - 5.8-10.0 HB3 PRO 43 - HD2 ARG 44 far 0 92 0 - 5.9-10.0 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 8 assignments used, quality = 1.00: * HB3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.0-3.7 3.5=100 HB3 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.1-3.7 3.5=100 HG3 PRO 43 - HD3 ARG 44 far 3 61 5 - 3.9-10.1 HG3 PRO 43 - HD2 ARG 44 far 0 61 0 - 5.0-9.5 HB2 GLU 110 - HD3 ARG 44 far 0 100 0 - 7.7-41.0 HB2 LEU 17 - HD2 ARG 44 far 0 84 0 - 7.7-12.6 HB2 GLU 110 - HD2 ARG 44 far 0 100 0 - 8.3-40.3 HB2 LEU 17 - HD3 ARG 44 far 0 84 0 - 8.3-12.0 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 8 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 2.5-3.0 3.0=88, 1280/3.5=20...(8) HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.5-3.0 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) HG LEU 109 - HD2 ARG 44 far 0 61 0 - 7.7-33.6 HB3 LEU 109 - HD2 ARG 44 far 0 94 0 - 7.8-36.0 HG LEU 109 - HD3 ARG 44 far 0 61 0 - 8.4-34.5 HB3 LEU 109 - HD3 ARG 44 far 0 94 0 - 8.5-36.9 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 8 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) * HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.5-3.0 3.0=88, 1289/3.5=20...(8) HG2 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.5-3.0 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) HG LEU 109 - HD2 ARG 44 far 0 65 0 - 7.7-33.6 HB3 LEU 109 - HD2 ARG 44 far 0 96 0 - 7.8-36.0 HG LEU 109 - HD3 ARG 44 far 0 65 0 - 8.4-34.5 HB3 LEU 109 - HD3 ARG 44 far 0 96 0 - 8.5-36.9 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 = 0.99: * H ALA 45 + HD3 ARG 44 OK 94 100 95 99 4.3-6.0 6542/3.5=81, 6544/3.0=48...(8) H ALA 45 + HD2 ARG 44 OK 79 100 80 99 3.5-6.0 6542/3.5=81, 6544/3.0=48...(8) Violated in 2 structures by 0.01 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 2.8-2.9 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 - 7.0-8.9 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 = 1.00: * H ASP 46 + HA ALA 45 OK 100 100 100 100 2.1-3.1 6553=100, 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 2.4-2.8 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 - 7.7-9.4 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 2.2-3.5 6554=100, 6553/2.1=62...(7) Violated in 1 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 - 9.6-13.4 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 2.5-3.0 3.0=100 HB3 ASP 53 - HA ASP 46 far 0 91 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 1325 from cnoeabs.peaks (3.17, 5.13, 51.71 ppm; 3.58 A): 2 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 55 100 80 69 2.1-5.7 4.2/9262=34...(5) HB3 TRP 42 - HA ASP 46 far 10 100 10 - 3.2-7.0 HB3 TRP 42 - HA ASN 20 far 0 77 0 - 5.8-8.7 HB2 TRP 42 - HA ASN 20 far 0 77 0 - 6.8-8.4 HB2 TRP 16 - HA ASN 20 far 0 50 0 - 9.5-10.9 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 2.2-2.4 6561=100, 2.9/9274=43...(10) HE22 GLN 49 - HA ASP 46 far 0 85 0 - 6.4-7.2 H ALA 47 - HA ASN 20 far 0 77 0 - 9.6-11.0 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 2.1-3.5 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 2.5-3.0 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 - 4.8-8.2 HB3 TRP 42 - HB2 ASP 46 far 0 100 0 - 6.0-9.7 HA LYS 52 - HB2 ASP 46 far 0 97 0 - 9.4-11.6 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 4.0-4.7 4.6=100 HE22 GLN 49 + HB2 ASP 46 OK 83 85 100 98 4.7-6.3 4.5/9370=65...(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 2.3-4.0 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 - 7.1-9.5 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 3 assignments used, quality = 1.00: * H ALA 47 + HA ALA 47 OK 100 100 100 100 2.8-2.9 2.9=100 H THR 37 - HA LEU 109 far 0 33 0 - 6.0-27.9 HE22 GLN 49 - HA ALA 47 far 0 85 0 - 8.2-8.7 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 HB2 LEU 36 - HA LEU 109 far 0 43 0 - 7.9-27.7 HB3 LYS 52 - HA ALA 47 far 0 73 0 - 8.3-10.4 HB ILE 77 - HA ALA 47 far 0 70 0 - 8.5-9.6 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 3.5-3.9 6581=100, 6592/10414=66...(9) 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 5 assignments used, quality = 1.00: * HB2 GLN 50 + HA ALA 47 OK 100 100 100 100 2.4-4.8 1401=100, 6590/6581=68...(11) HB2 ARG 44 - HA ALA 47 far 0 100 0 - 7.0-8.9 HB3 LYS 13 - HA LEU 109 far 0 50 0 - 7.7-23.4 HB3 PRO 43 - HA ALA 47 far 0 96 0 - 8.5-10.0 HB2 LEU 70 - HA ALA 47 far 0 93 0 - 9.9-10.8 Violated in 1 structures by 0.01 A. Peak 1342 from cnoeabs.peaks (1.03, 4.23, 54.83 ppm; 5.08 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 50 + HA ALA 47 OK 100 100 100 100 2.6-4.5 1411=95, 1.8/1401=91...(11) QG2 THR 37 - HA LEU 109 far 0 40 0 - 7.2-24.7 QG2 THR 37 - HA ALA 47 far 0 71 0 - 7.9-8.9 QG2 THR 33 - HA LEU 109 far 0 62 0 - 8.2-22.5 HG12 ILE 11 - HA LEU 109 far 0 58 0 - 10.0-26.7 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 2.0-2.2 2.9=100 HE22 GLN 49 - QB ALA 47 far 0 85 0 - 7.7-8.2 H THR 37 - QB ALA 47 far 0 59 0 - 9.4-11.0 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 4 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 0 85 0 - 5.1-6.3 HB THR 74 - QB ALA 47 far 0 100 0 - 8.5-9.4 HA SER 38 - QB ALA 47 far 0 98 0 - 8.5-9.6 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 3.0-3.0 3.0=100 HG3 GLN 50 - HA LEU 51 far 3 64 5 - 4.6-6.6 HG3 GLN 50 - HA GLN 49 far 0 95 0 - 5.2-7.4 HB2 GLN 49 - HA LEU 51 far 0 72 0 - 7.2-7.6 HB2 TYR 39 - HA LEU 51 far 0 54 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (2.25, 3.46, 57.68 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 49 + HA GLN 49 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 GLU 54 - HA LEU 51 poor 17 69 25 - 4.3-5.0 HB3 GLN 49 - HA LEU 51 far 0 72 0 - 7.7-8.3 HG3 GLU 54 - HA GLN 49 far 0 99 0 - 8.5-9.4 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 4 assignments used, quality = 1.00: * HG2 GLN 49 + HA GLN 49 OK 100 100 100 100 3.8-4.0 4.0=100 HG3 GLU 54 + HA LEU 51 OK 29 38 85 90 4.3-5.0 3.0/1623=35, 5.2/6677=34...(10) HG3 GLU 54 - HA GLN 49 far 0 63 0 - 8.5-9.4 HG2 GLN 49 - HA LEU 51 far 0 72 0 - 8.5-9.4 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 4 assignments used, quality = 1.00: * HG3 GLN 49 + HA GLN 49 OK 100 100 100 100 3.1-3.5 4.0=100 HB2 ASP 53 - HA GLN 49 poor 17 79 75 29 4.2-6.4 4.0/6656=28 HB2 ASP 53 - HA LEU 51 far 0 50 0 - 5.4-6.2 HG3 GLN 49 - HA LEU 51 far 0 72 0 - 6.8-8.5 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 5 assignments used, quality = 1.00: * HE22 GLN 49 + HA GLN 49 OK 100 100 100 100 2.3-3.4 6574=100, 1.7/6567=95...(17) H ALA 47 - HA GLN 49 far 0 85 0 - 6.3-7.0 H THR 37 - HA LEU 51 far 0 66 0 - 6.8-7.3 H ALA 47 - HA LEU 51 far 0 55 0 - 8.1-8.9 HE22 GLN 49 - HA LEU 51 far 0 72 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (8.05, 3.46, 57.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 50 + HA GLN 49 OK 100 100 100 100 3.6-3.6 3.6=100 H GLN 50 - HA LEU 51 far 0 72 0 - 5.2-5.4 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 98 100 100 98 3.2-3.6 6646/1356=52, 6634=50...(13) 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 6 assignments used, quality = 0.97: * HB2 LYS 52 + HA GLN 49 OK 89 100 90 99 2.3-5.2 1.8/1356=78, 2.9/9421=54...(12) QD2 LEU 51 + HA LEU 51 OK 72 72 100 100 3.7-4.1 3.9=100 QD2 LEU 51 - HA GLN 49 far 0 100 0 - 5.1-6.3 HB2 LYS 52 - HA LEU 51 far 0 72 0 - 5.5-6.6 QG2 VAL 14 - HA LEU 51 far 0 50 0 - 8.8-10.1 HG12 ILE 77 - HA GLN 49 far 0 82 0 - 9.8-10.8 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 = 0.99: * HB3 LYS 52 + HA GLN 49 OK 99 100 100 99 3.0-4.8 1516=68, 2.9/9421=52...(11) QB ALA 47 - HA LEU 51 far 0 45 0 - 5.5-6.6 HB3 LYS 52 - HA LEU 51 far 0 72 0 - 5.7-6.6 HG LEU 70 - HA LEU 51 far 0 45 0 - 6.0-7.7 QB ALA 47 - HA GLN 49 far 0 73 0 - 6.3-6.5 HG LEU 70 - HA GLN 49 far 0 73 0 - 7.1-8.4 HD3 LYS 58 - HA LEU 51 far 0 43 0 - 8.4-10.3 Violated in 15 structures by 0.55 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 3.0-3.0 3.0=100 HA LEU 51 - HB2 GLN 49 far 0 97 0 - 7.2-7.6 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 - 8.6-10.2 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 2.4-2.5 2.9=100 HG3 GLU 54 - HB2 GLN 49 far 0 63 0 - 8.6-10.2 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 2.4-2.5 2.9=100 HB2 ASP 53 - HB2 GLN 49 far 0 79 0 - 4.8-7.2 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 3.4-3.5 4.5=100 H ALA 47 + HB2 GLN 49 OK 58 85 95 71 4.2-5.5 4.6/9370=46, 4.6/9371=46 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 2.1-2.6 4.3=91, 6584/1.8=87...(9) 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 2.3-2.4 3.0=100 HA LEU 51 - HB3 GLN 49 far 0 97 0 - 7.7-8.3 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 0 95 0 - 4.7-7.4 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 2.4-2.5 2.9=100 HG3 GLU 54 - HB3 GLN 49 far 0 63 0 - 9.1-10.8 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 3.0-3.0 2.9=100 HB2 ASP 53 - HB3 GLN 49 far 0 79 0 - 4.4-7.5 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 1.8-2.1 6576=100, 1.7/6569=97...(12) H ALA 47 - HB3 GLN 49 far 0 85 0 - 5.6-7.1 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 3.4-3.9 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 3.8-4.0 4.0=100 HA LEU 51 - HG2 GLN 49 far 0 97 0 - 8.5-9.4 Violated in 0 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 2.4-2.5 2.9=100 HG3 GLN 50 - HG2 GLN 49 far 5 95 5 - 4.1-6.9 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 2.4-2.5 2.9=68, 1383/1.8=41...(19) HG3 GLU 54 - HG2 GLN 49 far 0 99 0 - 9.3-11.8 Violated in 0 structures by 0.00 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 - 4.4-8.7 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 3.6-3.8 3.5=100 Violated in 0 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 2.6-2.9 6577=100, 1.7/6570=78...(16) H ALA 47 - HG2 GLN 49 far 0 85 0 - 5.6-7.4 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 3.9-4.6 6585=100, 6586/1.8=98...(7) 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 3 assignments used, quality = 1.00: * HA GLN 49 + HG3 GLN 49 OK 100 100 100 100 3.1-3.5 4.0=94, 3.0/1383=54...(15) HA LEU 51 - HG3 GLN 49 far 0 97 0 - 6.8-8.5 HB3 TRP 80 - HG2 GLN 19 far 0 44 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (2.06, 2.45, 33.25 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 49 + HG3 GLN 49 OK 100 100 100 100 2.4-2.5 2.9=100 HG3 GLN 50 - HG3 GLN 49 poor 16 95 35 48 2.7-6.0 1430/6586=32...(6) HG3 GLU 110 - HG2 GLN 19 far 0 30 0 - 7.9-38.6 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 3.0-3.0 2.9=76, 1375/1.8=67...(19) HB2 GLN 19 + HG2 GLN 19 OK 46 48 100 97 2.4-2.9 3.0=70, 1.8/527=29...(20) HG2 GLN 89 - HG2 GLN 19 far 0 51 0 - 7.1-14.5 HG3 GLN 89 - HG2 GLN 19 far 0 47 0 - 7.3-14.5 HG3 GLU 54 - HG3 GLN 49 far 0 99 0 - 7.6-11.4 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 2.4-2.9 3.0=69, 1.8/527=29...(20) HG3 GLU 54 - HG3 GLN 49 far 0 63 0 - 7.6-11.4 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 4.1-4.1 3.5=100 HE21 GLN 89 - HG2 GLN 19 far 0 48 0 - 5.7-15.6 Violated in 20 structures by 0.23 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 3.5-3.6 6578=100, 6577/1.8=79...(16) H ALA 47 - HG3 GLN 49 far 4 85 5 - 4.2-7.2 Violated in 20 structures by 0.10 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 2.5-3.9 6586=100, 6585/1.8=87...(9) Violated in 0 structures by 0.00 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 2.4-3.0 3.0=100 HB2 LEU 55 - HA GLN 50 far 0 91 0 - 8.8-10.7 HB2 LEU 70 - HA GLN 50 far 0 93 0 - 10.0-10.8 HD2 LYS 58 - HA GLN 50 far 0 100 0 - 10.0-12.4 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 2.4-3.0 3.0=100 QG2 THR 37 - HA GLN 50 far 0 71 0 - 6.4-7.2 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 2.6-3.9 1422=92, 1.8/1431=74...(13) HG2 GLU 56 - HA GLN 50 far 0 100 0 - 7.8-9.8 Violated in 9 structures by 0.05 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 2.2-3.8 1431=95, 1.8/1393=70...(13) HB2 GLN 49 + HA GLN 50 OK 55 95 65 89 3.9-4.7 1364/3.0=42, ~6584=31...(10) Violated in 5 structures by 0.01 A. Peak 1396 from cnoeabs.peaks (7.35, 3.70, 58.64 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 50 + HA GLN 50 OK 100 100 100 100 2.9-4.7 6608=100, 6612/1431=73...(6) HZ3 TRP 42 - HA GLN 50 far 0 96 0 - 9.7-12.6 Violated in 6 structures by 0.01 A. Peak 1397 from cnoeabs.peaks (7.70, 3.70, 58.64 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HA GLN 50 OK 100 100 100 100 3.4-3.5 3.6=100 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 3.6-4.0 6657=100, 6672/1400=60...(6) H TRP 48 - HA GLN 50 far 0 79 0 - 7.0-7.3 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 98 100 100 98 2.8-3.8 1602=73, 1.8/1400=68...(5) HG3 GLN 49 + HA GLN 50 OK 60 79 80 95 2.9-6.3 6586/3.0=51, ~6585=38...(10) Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (2.56, 3.70, 58.64 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASP 53 + HA GLN 50 OK 98 100 100 98 2.7-4.2 1608=70, 1.8/1602=67...(5) HB2 ASP 46 - HA GLN 50 poor 8 91 30 28 4.2-6.9 9370/1394=15, 9277/1431=14 Violated in 1 structures by 0.01 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 2.4-4.8 1341=96, 6581/6590=67...(11) HA ALA 24 - HB2 GLN 50 far 0 85 0 - 6.3-8.4 HA HIS 59 - HD2 LYS 58 far 0 88 0 - 6.5-7.3 HA SER 38 - HB2 GLN 50 far 0 98 0 - 8.1-9.6 HA VAL 29 - HD2 LYS 31 far 0 100 0 - 8.1-11.1 HA VAL 29 - HD3 LYS 31 far 0 100 0 - 8.9-10.6 HA ILE 28 - HD3 LYS 31 far 0 87 0 - 9.2-12.4 HA ILE 28 - HD2 LYS 31 far 0 87 0 - 9.3-12.2 Violated in 4 structures by 0.02 A. Peak 1402 from cnoeabs.peaks (8.05, 1.63, 28.67 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.3-3.6 4.0=100 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 8 assignments used, quality = 1.00: * HA GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 55 + HD2 LYS 58 OK 86 95 90 100 1.8-5.0 9565/1.8=64, 9564/3.0=49...(27) HA GLU 63 + HG13 ILE 67 OK 62 64 100 97 2.8-3.5 9663/2.1=41, 1963=41...(16) HB3 SER 38 - HB2 GLN 50 far 0 100 0 - 8.0-9.8 HA LEU 55 - HG13 ILE 67 far 0 80 0 - 9.5-11.2 HA LEU 55 - HB2 GLN 50 far 0 99 0 - 9.6-11.1 HA GLU 63 - HD2 LYS 58 far 0 80 0 - 9.9-12.2 HA GLN 50 - HD2 LYS 58 far 0 97 0 - 10.0-12.4 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): 1 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 poor 20 66 30 - 4.4-5.9 QG2 THR 37 - HB2 GLN 50 far 0 71 0 - 5.6-7.2 QG2 THR 33 - HD2 LYS 31 far 0 98 0 - 7.4-10.3 QG2 THR 33 - HD3 LYS 31 far 0 98 0 - 7.5-10.2 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 2.3-3.0 3.0=100 HG2 GLU 56 - HG13 ILE 67 far 0 81 0 - 6.4-9.8 HG2 GLU 56 - HD2 LYS 58 far 0 96 0 - 7.0-10.1 HB2 PHE 41 - HB2 GLN 50 far 0 100 0 - 7.6-10.3 HG2 GLU 56 - HB2 GLN 50 far 0 100 0 - 9.7-11.5 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 2.4-3.0 3.0=100 HB2 GLN 49 - HB2 GLN 50 far 9 95 10 - 4.7-6.1 HB2 TYR 39 - HB2 GLN 50 far 0 99 0 - 8.5-10.1 HG2 GLN 27 - HD2 LYS 58 far 0 73 0 - 8.7-10.8 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 2.8-4.0 4.6=100 H VAL 69 - HG13 ILE 67 far 0 78 0 - 6.3-6.5 H TYR 39 - HB2 GLN 50 far 0 96 0 - 8.0-9.6 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 2.6-4.5 1342=100, 1401/1.8=92...(11) HA ALA 24 - HB3 GLN 50 far 4 85 5 - 6.1-9.5 HA SER 38 - HB3 GLN 50 far 0 98 0 - 8.5-11.1 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 2.3-3.6 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 2 assignments used, quality = 1.00: * HA GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 SER 38 - HB3 GLN 50 far 0 100 0 - 8.4-10.8 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 - 8.2-10.7 HB2 LEU 70 - HB3 GLN 50 far 0 93 0 - 9.7-11.8 HB2 LEU 55 - HB3 GLN 50 far 0 91 0 - 9.9-12.0 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 3 assignments used, quality = 1.00: * HG2 GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 41 - HB3 GLN 50 far 0 100 0 - 7.9-9.8 HG2 GLU 56 - HB3 GLN 50 far 0 100 0 - 10.0-11.8 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 2.2-2.9 3.0=100 HB2 GLN 49 + HB3 GLN 50 OK 69 95 90 81 4.1-5.9 4.3/6591=61, 1394/3.0=30...(5) HB2 TYR 39 - HB3 GLN 50 far 0 99 0 - 8.4-10.9 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 2.8-4.2 4.6=100 H TYR 39 - HB3 GLN 50 far 0 96 0 - 8.3-10.8 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 2.1-3.4 6592=100, 1430/1.8=73...(13) 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 2.6-3.9 1393=100, 1431/1.8=77...(13) HB3 SER 38 - HG2 GLN 50 far 0 100 0 - 8.9-11.5 Violated in 2 structures by 0.01 A. Peak 1423 from cnoeabs.peaks (1.63, 2.39, 34.36 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 44 - HG2 GLN 50 far 0 100 0 - 7.5-9.7 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 2.2-3.0 3.0=100 QG2 THR 37 - HG2 GLN 50 far 0 71 0 - 6.1-8.9 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): 1 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 poor 15 95 35 46 3.2-5.5 4.3/6592=29...(4) HB2 TYR 39 - HG2 GLN 50 far 0 99 0 - 8.5-11.5 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 3.4-4.1 3.5=100 QE TYR 39 - HG2 GLN 50 far 0 91 0 - 9.5-13.2 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 2.5-4.0 3.5=100 HZ3 TRP 42 - HG2 GLN 50 far 0 96 0 - 7.8-11.8 Violated in 1 structures by 0.01 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 3.2-5.1 6617/6592=93...(8) H TYR 39 - HG2 GLN 50 far 0 96 0 - 8.4-11.2 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 1.9-3.9 6592/1.8=85, 3.0/1431=60...(14) Violated in 7 structures by 0.03 A. Peak 1431 from cnoeabs.peaks (3.70, 2.04, 34.36 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.2-3.8 3.9=74, 1393/1.8=72...(13) HB3 SER 38 - HG3 GLN 50 far 0 100 0 - 9.3-11.5 Violated in 9 structures by 0.05 A. Peak 1432 from cnoeabs.peaks (1.63, 2.04, 34.36 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 44 - HG3 GLN 50 far 0 100 0 - 7.5-10.7 HB3 PRO 43 - HG3 GLN 50 far 0 96 0 - 10.0-12.1 HB2 LEU 70 - HG3 GLN 50 far 0 93 0 - 10.0-13.1 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 2.2-2.9 3.0=100 QG2 THR 37 - HG3 GLN 50 far 0 71 0 - 7.2-8.7 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 - 6.5-10.8 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 2.2-4.1 3.5=100 QE TYR 39 - HG3 GLN 50 far 0 91 0 - 8.6-13.5 Violated in 2 structures by 0.01 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 2.3-3.6 3.5=100 HZ3 TRP 42 - HG3 GLN 50 far 0 96 0 - 7.2-11.3 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 2.7-5.3 6619/3.0=88, 3.6/1431=87...(7) H TYR 39 - HG3 GLN 50 far 0 96 0 - 9.1-11.4 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 66 72 100 91 3.9-4.2 6617/3.6=53, 6616=46...(10) H TYR 39 - HA LEU 51 far 0 96 0 - 8.5-9.5 H VAL 69 - HA LEU 51 far 0 98 0 - 9.0-10.6 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 2.5-3.7 2.1/1483=76, 2.1/1475=58...(25) HB2 LEU 51 - HA GLN 49 far 0 72 0 - 4.6-6.8 HG LEU 51 - HA GLN 49 far 0 71 0 - 4.9-7.7 HG3 ARG 66 - HA LEU 51 far 0 81 0 - 7.1-11.0 HG3 ARG 66 - HA GLN 49 far 0 51 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 1442 from cnoeabs.peaks (1.48, 3.47, 57.31 ppm; 4.07 A): 1 out of 8 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 far 7 72 10 - 4.6-6.7 QB ALA 45 - HA GLN 49 far 0 65 0 - 7.7-8.6 QB ALA 45 - HA LEU 51 far 0 96 0 - 7.9-9.1 HG3 LYS 58 - HA LEU 51 far 0 94 0 - 8.0-11.0 HB2 LEU 36 - HA LEU 51 far 0 84 0 - 8.8-9.6 HD3 LYS 13 - HA LEU 51 far 0 100 0 - 9.5-12.8 HD2 LYS 13 - HA LEU 51 far 0 100 0 - 9.9-13.0 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 2.5-3.7 2.1/1483=76, 2.1/1475=58...(26) HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 51 - HA GLN 49 far 0 71 0 - 4.6-6.8 HG LEU 51 - HA GLN 49 far 0 72 0 - 4.9-7.7 HG3 ARG 66 - HA LEU 51 far 0 91 0 - 7.1-11.0 QD1 LEU 36 - HA LEU 51 far 0 59 0 - 7.5-8.1 HG3 ARG 66 - HA GLN 49 far 0 60 0 - 8.4-11.1 HG2 LYS 13 - HA LEU 51 far 0 61 0 - 9.5-12.4 HG3 LYS 13 - HA LEU 51 far 0 61 0 - 9.8-12.5 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 6 assignments used, quality = 1.00: * QD2 LEU 51 + HA LEU 51 OK 100 100 100 100 3.7-4.1 1475=89, 2.1/1483=82...(22) HB2 LYS 52 + HA GLN 49 OK 58 72 85 95 2.3-5.2 1.8/1516=48, 2.9/9421=42...(11) QD2 LEU 51 - HA GLN 49 far 0 72 0 - 5.1-6.3 HB2 LYS 52 - HA LEU 51 far 0 100 0 - 5.5-6.6 QG2 VAL 14 - HA LEU 51 far 0 85 0 - 8.8-10.1 HG12 ILE 77 - HA GLN 49 far 0 57 0 - 9.8-10.8 Violated in 3 structures by 0.03 A. Peak 1445 from cnoeabs.peaks (0.86, 3.47, 57.31 ppm; 3.10 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 51 + HA LEU 51 OK 100 100 100 100 2.0-2.9 1483=100, 1485/3.0=53...(29) QG2 VAL 25 - HA LEU 51 far 5 99 5 - 3.9-5.1 QD1 LEU 51 - HA GLN 49 far 0 72 0 - 5.4-6.7 QD1 LEU 12 - HA LEU 51 far 0 99 0 - 5.6-7.0 QG1 VAL 69 - HA LEU 51 far 0 68 0 - 6.6-8.1 QG2 VAL 25 - HA GLN 49 far 0 69 0 - 8.1-8.7 QD1 LEU 12 - HA GLN 49 far 0 69 0 - 8.3-9.4 QG1 VAL 69 - HA GLN 49 far 0 41 0 - 9.9-11.2 Violated in 0 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 98 3.2-3.6 6634=48, 6646/1516=44...(12) 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 3.3-3.6 6677=100, 6685/1448=50...(12) H GLU 54 - HA GLN 49 far 0 72 0 - 6.1-6.6 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 5 assignments used, quality = 1.00: * HB2 GLU 54 + HA LEU 51 OK 100 100 100 100 3.6-4.5 1.8/1449=72...(12) HB VAL 69 - HA LEU 51 far 0 96 0 - 6.5-7.9 HB3 LEU 70 - HA GLN 49 far 0 70 0 - 8.1-8.8 HB3 LEU 70 - HA LEU 51 far 0 99 0 - 8.4-9.7 HB2 GLU 54 - HA GLN 49 far 0 72 0 - 9.1-9.6 Violated in 9 structures by 0.07 A. Peak 1449 from cnoeabs.peaks (2.14, 3.47, 57.31 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 54 + HA LEU 51 OK 100 100 100 100 2.3-2.9 1.8/1448=82...(11) HB3 GLU 54 - HA GLN 49 far 0 72 0 - 7.4-7.9 HG2 GLU 110 - HA LEU 51 far 0 90 0 - 9.6-33.8 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 2.1-3.3 4.0=100 H VAL 69 - HB2 LEU 51 far 0 98 0 - 8.2-9.8 H TYR 39 - HB2 LEU 51 far 0 96 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (3.47, 1.10, 40.21 ppm; 4.07 A): 1 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 far 15 97 15 - 4.6-6.8 HB2 SER 38 - HB2 LEU 51 far 0 93 0 - 7.9-10.4 HA ARG 66 - HB2 LEU 51 far 0 98 0 - 8.0-8.9 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 QB ALA 45 - HB2 LEU 51 far 0 96 0 - 8.0-9.2 HD3 LYS 13 - HB2 LEU 51 far 0 100 0 - 8.8-13.2 HB ILE 77 - HB2 LEU 51 far 0 88 0 - 8.9-10.6 HB2 LEU 36 - HB2 LEU 51 far 0 84 0 - 9.4-11.7 HD2 LYS 13 - HB2 LEU 51 far 0 100 0 - 9.9-13.2 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 2.2-2.4 3.1=100 HB2 LYS 52 - HB2 LEU 51 poor 20 100 20 - 4.2-7.4 QG2 VAL 14 - HB2 LEU 51 far 0 85 0 - 7.1-8.6 HG12 ILE 77 - HB2 LEU 51 far 0 88 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (0.86, 1.10, 40.21 ppm; 3.63 A): 2 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 68 99 75 92 3.3-4.8 1472/3.0=29, ~10911=29...(18) QD1 LEU 12 - HB2 LEU 51 poor 20 99 20 - 4.0-5.8 QG1 VAL 69 - HB2 LEU 51 far 0 68 0 - 6.5-8.0 QG2 VAL 103 - HB2 LEU 51 far 0 61 0 - 8.9-13.3 QG2 VAL 102 - HB2 LEU 51 far 0 94 0 - 8.9-10.5 QG1 VAL 103 - HB2 LEU 51 far 0 97 0 - 9.5-12.6 QG2 ILE 11 - HB2 LEU 51 far 0 100 0 - 9.9-11.5 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 2.0-3.5 4.0=100 H VAL 69 - HB3 LEU 51 far 0 98 0 - 6.9-9.8 H TYR 39 - HB3 LEU 51 far 0 96 0 - 8.3-11.3 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 41 97 60 71 4.6-6.7 1354/6640=37...(6) HA ARG 66 - HB3 LEU 51 far 0 98 0 - 6.3-9.0 HB2 SER 38 - HB3 LEU 51 far 0 93 0 - 8.0-10.8 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 2.3-3.0 3.0=100 HG3 ARG 66 - HB3 LEU 51 far 0 81 0 - 7.0-11.0 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 2.3-3.0 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 - 7.0-11.0 QD1 LEU 36 - HB3 LEU 51 far 0 59 0 - 8.3-10.0 HG2 LYS 13 - HB3 LEU 51 far 0 61 0 - 8.6-12.5 HG3 LYS 13 - HB3 LEU 51 far 0 61 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.48, 1.48, 40.21 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.2-2.5 3.1=100 HB2 LYS 52 + HB3 LEU 51 OK 20 100 25 81 4.3-7.1 4.0/6640=40...(11) QG2 VAL 14 - HB3 LEU 51 far 0 85 0 - 7.0-8.8 HG12 ILE 77 - HB3 LEU 51 far 0 88 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 1464 from cnoeabs.peaks (0.86, 1.48, 40.21 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-3.2 3.1=100 QG2 VAL 25 + HB3 LEU 51 OK 65 99 70 93 3.3-4.9 ~10911=31, 1456/1.8=31...(17) QD1 LEU 12 - HB3 LEU 51 poor 16 99 25 64 4.2-5.6 1480/1477=24...(9) QG1 VAL 69 - HB3 LEU 51 far 0 68 0 - 5.2-8.0 QG2 VAL 102 - HB3 LEU 51 far 0 94 0 - 9.0-10.3 QG1 VAL 103 - HB3 LEU 51 far 0 97 0 - 9.2-13.0 QG2 ILE 11 - HB3 LEU 51 far 0 100 0 - 9.9-11.5 QG2 VAL 103 - HB3 LEU 51 far 0 61 0 - 10.0-13.6 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 2.3-3.9 6640=100, 6643/1485=69...(14) 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 3.6-4.5 4.8=83, 1474/2.1=83...(20) H VAL 69 - HG LEU 51 far 0 98 0 - 6.5-7.9 H TYR 39 - HG LEU 51 far 0 96 0 - 9.0-11.8 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 2.5-3.7 1483/2.1=94, 4.3=93...(26) HA GLN 49 - HG LEU 51 far 5 97 5 - 4.9-7.7 HA ARG 66 - HG LEU 51 far 0 98 0 - 5.2-7.6 HB2 SER 38 - HG LEU 51 far 0 93 0 - 8.7-11.1 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 2.3-3.0 3.0=100 HB2 LEU 36 - HG LEU 51 far 0 84 0 - 8.2-10.8 HG3 LYS 58 - HG LEU 51 far 0 94 0 - 9.1-12.6 QB ALA 45 - HG LEU 51 far 0 96 0 - 9.6-11.2 HB ILE 77 - HG LEU 51 far 0 88 0 - 9.6-11.3 HD3 LYS 13 - HG LEU 51 far 0 100 0 - 9.8-13.0 HD2 LYS 13 - HG LEU 51 far 0 100 0 - 9.9-13.1 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): 2 out of 4 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 OK 47 100 65 73 3.2-7.5 8332/9409=28...(11) QG2 VAL 14 - HG LEU 51 far 0 85 0 - 7.5-9.2 HG12 ILE 77 - HG LEU 51 far 0 88 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (0.86, 1.11, 26.59 ppm; 3.32 A): 2 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 92 99 100 93 1.9-4.1 ~10911=34, 1480/2.1=27...(21) QD1 LEU 12 - HG LEU 51 far 10 99 10 - 3.5-5.5 QG1 VAL 69 - HG LEU 51 far 0 68 0 - 5.2-6.3 QG1 VAL 103 - HG LEU 51 far 0 97 0 - 8.3-12.9 QG2 VAL 102 - HG LEU 51 far 0 94 0 - 8.6-10.3 QG2 ILE 11 - HG LEU 51 far 0 100 0 - 8.8-10.7 QG2 VAL 103 - HG LEU 51 far 0 61 0 - 9.6-13.1 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 2.4-5.0 6643/2.1=100...(15) Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (7.70, 0.48, 25.53 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.8-4.2 4.6=69, 2.9/1475=65...(19) H VAL 69 - QD2 LEU 51 far 0 98 0 - 5.0-6.0 H TYR 39 - QD2 LEU 51 far 0 96 0 - 8.2-9.0 Violated in 16 structures by 0.07 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 3.7-4.1 3.9=88, 1483/2.1=86...(22) HA GLN 49 - QD2 LEU 51 far 0 97 0 - 5.1-6.3 HA ARG 66 - QD2 LEU 51 far 0 98 0 - 5.2-6.8 HB2 SER 38 - QD2 LEU 51 far 0 93 0 - 8.6-9.3 Violated in 19 structures by 0.19 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 100 100 100 100 2.2-2.4 3.1=70, 1.8/1477=62...(22) HG3 ARG 66 - QD2 LEU 51 far 0 81 0 - 5.4-8.7 HB VAL 14 - QD2 LEU 51 far 0 93 0 - 7.6-9.0 QG2 THR 8 - QD2 LEU 51 far 0 92 0 - 9.8-11.0 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 = 1.00: * HB3 LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.2-2.5 3.1=78, 1485/2.1=61...(22) HB ILE 77 - QD2 LEU 51 far 0 88 0 - 6.6-8.0 HD3 LYS 13 - QD2 LEU 51 far 0 100 0 - 7.2-9.5 HD2 LYS 13 - QD2 LEU 51 far 0 100 0 - 7.4-9.5 HB2 LEU 36 - QD2 LEU 51 far 0 84 0 - 8.1-9.1 QB ALA 45 - QD2 LEU 51 far 0 96 0 - 8.2-9.0 HG3 LYS 58 - QD2 LEU 51 far 0 94 0 - 9.1-11.7 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 2.2-2.4 3.1=70, 1.8/1477=62...(22) HG3 ARG 66 - QD2 LEU 51 far 0 91 0 - 5.4-8.7 HG2 LYS 13 - QD2 LEU 51 far 0 61 0 - 6.3-9.1 HG3 LYS 13 - QD2 LEU 51 far 0 61 0 - 6.6-9.2 QD1 LEU 36 - QD2 LEU 51 far 0 59 0 - 7.4-8.4 HB VAL 14 - QD2 LEU 51 far 0 98 0 - 7.6-9.0 QG2 THR 8 - QD2 LEU 51 far 0 82 0 - 9.8-11.0 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 8 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 80 99 100 81 1.7-2.5 2.1/10911=30, 1487=27...(17) QD1 LEU 12 + QD2 LEU 51 OK 72 99 100 73 1.8-3.0 1487=26, 229/8495=16...(16) QG1 VAL 69 - QD2 LEU 51 far 0 68 0 - 4.0-4.9 QG2 VAL 102 - QD2 LEU 51 far 0 94 0 - 5.8-7.0 QG1 VAL 103 - QD2 LEU 51 far 0 97 0 - 6.5-9.2 QG2 ILE 11 - QD2 LEU 51 far 0 100 0 - 7.0-7.9 QG2 VAL 103 - QD2 LEU 51 far 0 61 0 - 7.2-9.5 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 3.7-4.4 6643/2.1=83...(11) Violated in 3 structures by 0.01 A. Peak 1482 from cnoeabs.peaks (7.70, 0.86, 23.70 ppm; 3.86 A): 1 out of 11 assignments used, quality = 1.00: * H LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.3-4.3 2.9/1483=74, 6630=71...(18) H VAL 69 - QG2 VAL 25 poor 19 78 50 49 4.5-4.9 3.0/10921=17...(5) H VAL 69 - QD1 LEU 51 far 0 98 0 - 5.2-8.2 H VAL 69 - QD1 LEU 12 far 0 90 0 - 5.5-6.2 H LEU 51 - QG2 VAL 25 far 0 83 0 - 5.6-6.5 H LEU 51 - QD1 LEU 12 far 0 94 0 - 6.1-7.4 H TYR 39 - QD1 LEU 51 far 0 96 0 - 6.4-8.7 H TYR 39 - QD1 LEU 12 far 0 87 0 - 8.1-9.0 H TYR 39 - QG2 VAL 25 far 0 75 0 - 8.2-8.6 QD PHE 79 - QD1 LEU 12 far 0 92 0 - 9.0-10.1 HE3 TRP 16 - QD1 LEU 12 far 0 88 0 - 9.0-11.9 Violated in 18 structures by 0.34 A. Peak 1483 from cnoeabs.peaks (3.47, 0.86, 23.70 ppm; 3.02 A): 1 out of 13 assignments used, quality = 1.00: * HA LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.0-2.9 1445=92, 3.0/1485=50...(29) HA LEU 51 - QG2 VAL 25 far 4 83 5 - 3.9-5.1 HA ARG 66 - QD1 LEU 51 far 0 98 0 - 4.2-8.4 HA ARG 66 - QG2 VAL 25 far 0 78 0 - 4.5-5.2 HA GLN 49 - QD1 LEU 51 far 0 97 0 - 5.4-6.7 HA LEU 51 - QD1 LEU 12 far 0 94 0 - 5.6-7.0 HB2 SER 38 - QD1 LEU 51 far 0 93 0 - 6.5-8.4 HA ARG 66 - QD1 LEU 12 far 0 90 0 - 6.6-7.8 HA GLN 49 - QG2 VAL 25 far 0 77 0 - 8.1-8.7 HA GLN 49 - QD1 LEU 12 far 0 88 0 - 8.3-9.4 HB2 SER 38 - QG2 VAL 25 far 0 72 0 - 8.5-9.0 HB3 TRP 80 - QD1 LEU 12 far 0 93 0 - 9.1-11.0 HB2 SER 38 - QD1 LEU 12 far 0 83 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (1.10, 0.86, 23.70 ppm; 2.70 A): 2 out of 15 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 99 100 100 99 2.1-3.2 3.1=64, 1.8/1485=60...(20) HB2 LEU 51 - QG2 VAL 25 far 12 83 15 - 3.3-4.8 HG LEU 51 - QG2 VAL 25 far 12 81 15 - 1.9-4.1 HG LEU 51 - QD1 LEU 12 far 5 93 5 - 3.5-5.5 HB2 LEU 51 - QD1 LEU 12 far 0 94 0 - 4.0-5.8 HG3 ARG 66 - QD1 LEU 51 far 0 81 0 - 4.1-10.1 HB VAL 14 - QD1 LEU 12 far 0 83 0 - 5.4-6.3 HG3 ARG 66 - QG2 VAL 25 far 0 60 0 - 5.6-7.9 HG3 ARG 66 - QD1 LEU 12 far 0 71 0 - 7.4-10.1 HB VAL 14 - QG2 VAL 25 far 0 72 0 - 7.6-8.7 QG2 THR 8 - QG2 VAL 25 far 0 71 0 - 7.8-8.6 QG2 THR 8 - QD1 LEU 51 far 0 92 0 - 8.5-11.3 HB VAL 14 - QD1 LEU 51 far 0 93 0 - 8.5-10.4 QG2 THR 8 - QD1 LEU 12 far 0 82 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1485 from cnoeabs.peaks (1.48, 0.86, 23.70 ppm; 2.84 A): 1 out of 22 assignments used, quality = 0.99: * HB3 LEU 51 + QD1 LEU 51 OK 99 100 100 99 2.4-3.2 3.1=75, 1477/2.1=59...(21) HB3 LEU 51 - QG2 VAL 25 far 12 83 15 - 3.3-4.9 HB3 LEU 51 - QD1 LEU 12 far 0 94 0 - 4.2-5.6 HD2 LYS 13 - QG2 VAL 25 far 0 82 0 - 5.7-7.3 HD3 LYS 13 - QG2 VAL 25 far 0 82 0 - 5.8-7.2 HB2 LEU 36 - QG2 VAL 25 far 0 63 0 - 5.8-6.8 HD2 LYS 13 - QD1 LEU 12 far 0 93 0 - 6.1-7.6 HD3 LYS 13 - QD1 LEU 12 far 0 93 0 - 6.3-7.6 HB2 LEU 36 - QD1 LEU 51 far 0 84 0 - 6.3-8.7 HB ILE 77 - QD1 LEU 12 far 0 78 0 - 6.3-7.4 QB ALA 45 - QD1 LEU 51 far 0 96 0 - 6.4-9.5 HG3 LYS 58 - QD1 LEU 51 far 0 94 0 - 6.7-10.8 HD3 LYS 13 - QD1 LEU 51 far 0 100 0 - 7.1-9.3 HD2 LYS 13 - QD1 LEU 51 far 0 100 0 - 7.1-9.5 HB ILE 77 - QD1 LEU 51 far 0 88 0 - 7.7-10.4 HG3 LYS 58 - QG2 VAL 25 far 0 73 0 - 7.8-10.1 HB2 LEU 36 - QD1 LEU 12 far 0 74 0 - 8.4-9.4 HB2 LEU 109 - QD1 LEU 51 far 0 100 0 - 8.7-23.4 HB ILE 77 - QG2 VAL 25 far 0 67 0 - 9.0-10.0 HB2 LEU 109 - QG2 VAL 25 far 0 81 0 - 9.4-22.7 QB ALA 45 - QD1 LEU 12 far 0 87 0 - 9.5-10.3 QB ALA 45 - QG2 VAL 25 far 0 75 0 - 10.0-10.7 Violated in 14 structures by 0.24 A. Peak 1486 from cnoeabs.peaks (1.11, 0.86, 23.70 ppm; 2.70 A): 2 out of 24 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 99 100 100 99 2.1-3.2 3.1=64, 1.8/1485=60...(20) HG LEU 51 - QG2 VAL 25 far 12 83 15 - 1.9-4.1 HB2 LEU 51 - QG2 VAL 25 far 12 81 15 - 3.3-4.8 HG LEU 51 - QD1 LEU 12 far 5 94 5 - 3.5-5.5 HB2 LEU 51 - QD1 LEU 12 far 0 93 0 - 4.0-5.8 HG3 ARG 66 - QD1 LEU 51 far 0 91 0 - 4.1-10.1 HG3 LYS 13 - QG2 VAL 25 far 0 44 0 - 4.7-7.4 HG2 LYS 13 - QD1 LEU 12 far 0 53 0 - 4.9-6.9 HG2 LYS 13 - QG2 VAL 25 far 0 44 0 - 4.9-7.1 HG3 LYS 13 - QD1 LEU 12 far 0 53 0 - 5.0-7.0 HB VAL 14 - QD1 LEU 12 far 0 90 0 - 5.4-6.3 QD1 LEU 36 - QD1 LEU 51 far 0 59 0 - 5.5-7.8 HG3 ARG 66 - QG2 VAL 25 far 0 70 0 - 5.6-7.9 QD1 LEU 36 - QG2 VAL 25 far 0 43 0 - 6.0-6.7 HG2 LYS 13 - QD1 LEU 51 far 0 61 0 - 6.5-8.9 HG3 LYS 13 - QD1 LEU 51 far 0 61 0 - 6.7-9.2 HG3 ARG 66 - QD1 LEU 12 far 0 81 0 - 7.4-10.1 HB VAL 14 - QG2 VAL 25 far 0 78 0 - 7.6-8.7 QG2 THR 8 - QG2 VAL 25 far 0 61 0 - 7.8-8.6 QD1 LEU 36 - QD1 LEU 12 far 0 51 0 - 8.4-9.0 QG2 THR 8 - QD1 LEU 51 far 0 82 0 - 8.5-11.3 HB VAL 14 - QD1 LEU 51 far 0 98 0 - 8.5-10.4 QG2 THR 8 - QD1 LEU 12 far 0 72 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (0.48, 0.86, 23.70 ppm; 2.40 A): 3 out of 16 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 + QG2 VAL 25 OK 68 83 100 82 1.7-2.5 1480=32, 10911/2.1=30...(17) QD2 LEU 51 + QD1 LEU 12 OK 67 94 100 72 1.8-3.0 1480=28, 8495/229=14...(16) QG2 VAL 14 - QD1 LEU 12 poor 19 75 40 64 2.9-3.7 8070/2.1=17, 8812=16...(15) HB2 LYS 52 - QD1 LEU 51 far 0 100 0 - 4.2-6.2 QG2 VAL 14 - QG2 VAL 25 far 0 64 0 - 5.2-6.0 HG12 ILE 77 - QD1 LEU 12 far 0 78 0 - 5.6-6.8 QG2 VAL 14 - QD1 LEU 51 far 0 85 0 - 5.9-7.4 HG12 ILE 77 - QD1 LEU 51 far 0 88 0 - 6.1-9.4 HB2 LYS 52 - QG2 VAL 25 far 0 82 0 - 6.4-8.2 HB2 LYS 52 - QD1 LEU 12 far 0 93 0 - 7.0-9.8 QD2 LEU 15 - QD1 LEU 12 far 0 57 0 - 8.0-9.7 HG12 ILE 77 - QG2 VAL 25 far 0 67 0 - 8.2-9.0 QD2 LEU 15 - QD1 LEU 51 far 0 65 0 - 8.7-11.5 HG3 LYS 98 - QD1 LEU 12 far 0 94 0 - 9.9-13.1 QD2 LEU 15 - QG2 VAL 25 far 0 47 0 - 10.0-10.8 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): 2 out of 3 assignments used, quality = 1.00: * H LYS 52 + QD1 LEU 51 OK 100 100 100 100 3.5-4.2 6643=100, 6640/1485=91...(12) H LYS 52 + QG2 VAL 25 OK 34 83 50 82 5.5-6.3 8327/8468=36...(5) H LYS 52 - QD1 LEU 12 far 0 94 0 - 6.4-7.6 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 2.3-3.0 3.0=100 QD2 LEU 51 + HA LYS 52 OK 58 100 60 97 4.4-5.6 9410/8464=58...(14) 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 4 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 70 73 95 100 3.6-5.2 2.1/8464=86, 2.1/9412=52...(16) HD3 LYS 58 - HA LYS 52 far 0 70 0 - 8.1-10.6 QB ALA 47 - HA LYS 52 far 0 73 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (0.79, 3.15, 60.30 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HA LYS 52 OK 100 100 100 100 2.4-3.7 3.8=100 QG2 VAL 69 + HA LYS 52 OK 55 97 70 82 4.2-5.1 8577/8464=50...(11) HB3 LEU 55 - HA LYS 52 poor 17 87 25 78 3.7-5.4 4.0/1501=36, 3.1/9412=27...(9) QD1 ILE 67 - HA LYS 52 far 0 99 0 - 4.9-6.6 QD1 ILE 23 - HA LYS 52 far 0 59 0 - 6.5-8.2 QD2 LEU 36 - HA LYS 52 far 0 100 0 - 6.7-7.1 QG2 ILE 23 - HA LYS 52 far 0 99 0 - 9.1-10.9 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 4 assignments used, quality = 1.00: * HG3 LYS 52 + HA LYS 52 OK 100 100 100 100 2.7-3.8 3.8=100 QG1 VAL 25 - HA LYS 52 far 0 68 0 - 5.9-6.8 QG2 ILE 67 - HA LYS 52 far 0 57 0 - 7.0-8.4 QG2 THR 74 - HA LYS 52 far 0 90 0 - 10.0-11.3 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 4.4-4.8 1562=100, 6650/3.0=85...(25) HG3 ARG 66 + HA LYS 52 OK 37 84 60 73 3.2-6.6 9712/9412=24...(10) QD1 LEU 36 - HA LYS 52 far 0 99 0 - 8.4-8.9 HB2 LEU 12 - HA LYS 52 far 0 88 0 - 9.0-11.1 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 - 8.5-9.6 H ALA 73 - HA LYS 52 far 0 100 0 - 8.9-10.0 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 = 0.96: * H LEU 55 + HA LYS 52 OK 96 100 100 96 3.5-3.8 6693=75, 6715/6711=50...(8) H TRP 48 - HA LYS 52 far 0 79 0 - 8.5-9.6 H THR 74 - HA LYS 52 far 0 75 0 - 9.5-10.7 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 5.3-6.4 3.1/8464=97, ~8327=57...(14) * HB2 LEU 55 + HA LYS 52 OK 98 100 100 98 3.3-5.6 4.0/1501=74...(9) HB2 ARG 66 + HA LYS 52 OK 77 96 100 80 3.7-6.0 2041/6711=24...(9) HG13 ILE 67 - HA LYS 52 far 0 100 0 - 6.9-9.4 HD2 LYS 58 - HA LYS 52 far 0 95 0 - 7.5-10.6 HB2 GLN 50 - HA LYS 52 far 0 91 0 - 7.7-8.3 HG LEU 36 - HA LYS 52 far 0 61 0 - 8.2-9.5 QB ALA 62 - HA LYS 52 far 0 81 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1503 from cnoeabs.peaks (0.77, 3.15, 60.30 ppm; 3.75 A): 2 out of 7 assignments used, quality = 0.94: HG2 LYS 52 + HA LYS 52 OK 87 87 100 100 2.4-3.7 3.8=100 QG2 VAL 69 + HA LYS 52 OK 56 99 70 81 4.2-5.1 8577/8464=51...(10) ! HB3 LEU 55 - HA LYS 52 poor 20 100 25 79 3.7-5.4 6704/1501=39...(8) QD1 ILE 67 - HA LYS 52 far 0 73 0 - 4.9-6.6 QD1 ILE 23 - HA LYS 52 far 0 96 0 - 6.5-8.2 QD2 LEU 36 - HA LYS 52 far 0 91 0 - 6.7-7.1 QG2 ILE 23 - HA LYS 52 far 0 70 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1504 from cnoeabs.peaks (3.46, 0.47, 31.50 ppm; 4.94 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 49 + HB2 LYS 52 OK 100 100 100 100 2.3-5.2 1356/1.8=97, 9421/2.9=76...(12) HA LEU 51 + HB2 LYS 52 OK 69 97 75 95 5.5-6.6 3.6/6645=49, 2.9/6629=35...(10) HA ARG 66 - HB2 LYS 52 far 0 100 0 - 6.7-9.1 Violated in 1 structures by 0.00 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 2.1-3.6 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 2.3-3.0 3.0=100 HB3 ASP 46 - HB2 LYS 52 far 0 97 0 - 6.9-10.4 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 4 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 55 73 75 100 4.1-7.1 2.1/10430=67...(23) QB ALA 47 - HB2 LYS 52 far 0 73 0 - 7.2-9.9 HD3 LYS 58 - HB2 LYS 52 far 0 70 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (0.79, 0.47, 31.50 ppm; 4.93 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 VAL 69 + HB2 LYS 52 OK 64 97 75 88 5.3-7.1 8577/8332=60...(8) QD1 ILE 67 - HB2 LYS 52 poor 20 99 20 - 4.6-7.4 QD1 ILE 23 - HB2 LYS 52 far 3 59 5 - 5.6-9.0 HB3 LEU 55 - HB2 LYS 52 far 0 87 0 - 6.3-8.0 QG2 ILE 23 - HB2 LYS 52 far 0 99 0 - 8.4-11.8 QD2 LEU 36 - HB2 LYS 52 far 0 100 0 - 8.5-9.4 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 2.3-3.0 2.9=100 QG2 ILE 67 - HB2 LYS 52 far 0 57 0 - 6.8-9.2 QG1 VAL 25 - HB2 LYS 52 far 0 68 0 - 7.6-9.0 QG2 THR 74 - HB2 LYS 52 far 0 90 0 - 8.3-11.2 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 5 assignments used, quality = 1.00: * HD2 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.5-4.0 3.4=100 HG12 ILE 67 - HB2 LYS 52 far 0 100 0 - 8.0-11.1 HG13 ILE 23 - HB2 LYS 52 far 0 96 0 - 9.0-12.6 HB ILE 61 - HB2 LYS 52 far 0 79 0 - 9.2-11.5 HG2 LYS 58 - HB2 LYS 52 far 0 63 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (1.16, 0.47, 31.50 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.1-3.8 3.4=100 HG3 ARG 66 - HB2 LYS 52 poor 13 84 25 61 4.9-8.4 9712/10430=31...(6) HB2 LEU 12 - HB2 LYS 52 far 0 88 0 - 9.8-13.0 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 2.5-4.1 4.7=100 H TRP 48 - HB2 LYS 52 far 0 79 0 - 6.6-9.9 H ALA 73 - HB2 LYS 52 far 0 100 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (3.46, 1.40, 31.50 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 49 + HB3 LYS 52 OK 100 100 100 100 3.0-4.8 1356=100, 9421/2.9=66...(11) HA LEU 51 - HB3 LYS 52 far 0 97 0 - 5.7-6.6 HA ARG 66 - HB3 LYS 52 far 0 100 0 - 6.1-8.8 Violated in 14 structures by 0.15 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 2.3-3.6 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 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (0.47, 1.40, 31.50 ppm; 4.00 A): 1 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 far 10 100 10 - 4.4-7.0 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): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.6-3.0 2.9=100 QD1 ILE 67 + HB3 LYS 52 OK 80 99 85 94 4.4-7.5 8429/10431=88...(3) QG2 VAL 69 + HB3 LYS 52 OK 73 97 85 89 5.2-7.3 8577/9411=67...(5) HB3 LEU 55 - HB3 LYS 52 poor 18 87 25 81 5.3-8.1 11008/3.0=56, ~9412=25...(5) QD1 ILE 23 - HB3 LYS 52 far 3 59 5 - 6.3-8.8 QD2 LEU 36 - HB3 LYS 52 far 0 100 0 - 8.5-9.4 QG2 ILE 23 - HB3 LYS 52 far 0 99 0 - 9.1-11.7 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 2.3-3.0 2.9=100 QG2 ILE 67 - HB3 LYS 52 far 0 57 0 - 6.5-9.6 QG1 VAL 25 - HB3 LYS 52 far 0 68 0 - 7.6-9.1 QG2 THR 74 - HB3 LYS 52 far 0 90 0 - 9.0-11.3 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 5 assignments used, quality = 1.00: * HD2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.1-4.0 3.4=100 HG12 ILE 67 - HB3 LYS 52 far 0 100 0 - 7.7-11.4 HB ILE 61 - HB3 LYS 52 far 0 79 0 - 9.2-11.2 HG2 LYS 58 - HB3 LYS 52 far 0 63 0 - 9.5-12.5 HG13 ILE 23 - HB3 LYS 52 far 0 96 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1524 from cnoeabs.peaks (1.16, 1.40, 31.50 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.0-3.5 3.4=100 HG3 ARG 66 + HB3 LYS 52 OK 21 84 40 63 3.7-7.3 9712/10431=33...(7) 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 2.3-4.2 6662/1.8=91, 4.7=83...(10) H TRP 48 - HB3 LYS 52 far 0 79 0 - 7.1-9.6 H ALA 73 - HB3 LYS 52 far 0 100 0 - 8.5-11.6 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 1.9-3.7 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 2 assignments used, quality = 1.00: * HA LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.4-3.7 3.8=100 HB3 ASP 46 - HG2 LYS 52 far 0 97 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (0.47, 0.79, 23.91 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 51 - HG2 LYS 52 far 0 100 0 - 4.4-6.7 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (1.40, 0.79, 23.91 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.6-3.0 2.9=100 HG LEU 70 - HG2 LYS 52 far 11 73 15 - 4.0-7.5 QB ALA 47 - HG2 LYS 52 far 0 73 0 - 7.5-9.1 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 QG2 ILE 67 - HG2 LYS 52 far 0 57 0 - 6.7-9.8 QG1 VAL 25 - HG2 LYS 52 far 0 68 0 - 7.9-9.2 QG2 THR 74 - HG2 LYS 52 far 0 90 0 - 8.8-11.3 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 5 assignments used, quality = 1.00: * HD2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.2-3.0 2.9=100 HG12 ILE 67 - HG2 LYS 52 far 0 100 0 - 8.3-11.6 HG13 ILE 23 - HG2 LYS 52 far 0 96 0 - 9.8-11.4 HB ILE 61 - HG2 LYS 52 far 0 79 0 - 9.8-11.6 HG2 LYS 58 - HG2 LYS 52 far 0 63 0 - 9.9-12.7 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 2 assignments used, quality = 1.00: * HD3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.3-2.9 2.9=100 HG3 ARG 66 - HG2 LYS 52 far 0 84 0 - 4.3-9.2 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 2.4-4.1 3.8=100 HB2 ASN 71 - HG2 LYS 52 far 0 100 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (2.80, 0.79, 23.91 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.3-3.6 3.8=100 HD2 ARG 66 - HG2 LYS 52 poor 20 99 20 - 4.5-8.3 HB2 TRP 48 - HG2 LYS 52 far 0 92 0 - 5.5-7.0 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 2.0-5.0 4.8=100 H TRP 48 - HG2 LYS 52 far 0 79 0 - 7.0-8.8 H ALA 73 - HG2 LYS 52 far 0 100 0 - 8.5-11.3 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 1.9-4.3 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 2.7-3.8 3.8=100 HB3 ASP 46 - HG3 LYS 52 far 0 97 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (0.47, 0.94, 23.91 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.3-3.0 2.9=100 QD2 LEU 51 - HG3 LYS 52 far 10 100 10 - 3.5-7.7 Violated in 0 structures by 0.00 A. Peak 1542 from cnoeabs.peaks (1.40, 0.94, 23.91 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 70 - HG3 LYS 52 poor 15 73 20 - 4.3-7.4 QB ALA 47 - HG3 LYS 52 far 0 73 0 - 7.2-9.4 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 far 0 99 0 - 4.2-6.8 QG2 VAL 69 - HG3 LYS 52 far 0 97 0 - 5.1-7.7 HB3 LEU 55 - HG3 LYS 52 far 0 87 0 - 5.6-8.4 QD1 ILE 23 - HG3 LYS 52 far 0 59 0 - 5.7-8.9 QG2 ILE 23 - HG3 LYS 52 far 0 99 0 - 8.5-11.8 QD2 LEU 36 - HG3 LYS 52 far 0 100 0 - 8.8-9.9 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 5 assignments used, quality = 1.00: * HD2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.2-2.8 2.9=100 HG12 ILE 67 - HG3 LYS 52 far 0 100 0 - 7.4-10.3 HG13 ILE 23 - HG3 LYS 52 far 0 96 0 - 9.0-12.5 HG2 LYS 58 - HG3 LYS 52 far 0 63 0 - 9.6-12.8 HB ILE 61 - HG3 LYS 52 far 0 79 0 - 9.7-11.1 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 2.2-3.0 2.9=100 HG3 ARG 66 - HG3 LYS 52 far 0 84 0 - 4.6-8.3 HB2 LEU 12 - HG3 LYS 52 far 0 88 0 - 9.7-13.5 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 1 assignment used, quality = 1.00: * HE2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.6-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (2.80, 0.94, 23.91 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.0-3.4 3.8=100 HD2 ARG 66 + HG3 LYS 52 OK 40 99 70 57 4.1-7.0 9723/9515=32...(4) HB2 TRP 48 - HG3 LYS 52 far 0 92 0 - 5.4-7.8 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 3.3-5.0 4.8=100 H TRP 48 - HG3 LYS 52 far 0 79 0 - 6.6-9.2 H ALA 73 - HG3 LYS 52 far 0 100 0 - 8.5-11.7 Violated in 1 structures by 0.01 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 3.8-4.5 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 2 assignments used, quality = 1.00: * HA LYS 52 + HD2 LYS 52 OK 100 100 100 100 4.4-5.4 1562/1.8=86, 5.1=78...(25) HB3 ASP 46 - HD2 LYS 52 far 0 97 0 - 5.9-7.6 Violated in 18 structures by 0.53 A. Peak 1552 from cnoeabs.peaks (0.47, 1.24, 30.05 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.5-4.0 3.4=100 QD2 LEU 51 - HD2 LYS 52 far 0 100 0 - 5.8-7.4 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 2.1-4.0 3.4=100 HG LEU 70 - HD2 LYS 52 far 0 73 0 - 5.9-8.3 QB ALA 47 - HD2 LYS 52 far 0 73 0 - 7.6-8.8 Violated in 5 structures by 0.01 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 2.2-3.0 2.9=100 QD1 ILE 67 - HD2 LYS 52 far 0 99 0 - 6.1-7.9 QG2 VAL 69 - HD2 LYS 52 far 0 97 0 - 6.5-8.6 QD1 ILE 23 - HD2 LYS 52 far 0 59 0 - 6.9-7.9 HB3 LEU 55 - HD2 LYS 52 far 0 87 0 - 8.0-10.5 QG2 ILE 23 - HD2 LYS 52 far 0 99 0 - 9.7-10.9 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 2.2-2.8 2.9=100 QG2 ILE 67 - HD2 LYS 52 far 0 57 0 - 7.2-9.8 QG2 THR 74 - HD2 LYS 52 far 0 90 0 - 8.5-10.4 QG1 VAL 25 - HD2 LYS 52 far 0 68 0 - 9.6-10.6 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 - 7.0-10.4 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 2.3-3.0 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): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TRP 48 - HD2 LYS 52 far 5 92 5 - 4.5-6.1 HD2 ARG 66 - HD2 LYS 52 far 0 99 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.38, 1.24, 30.05 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HD2 LYS 52 OK 100 100 100 100 4.0-5.4 1571/1.8=83, 6662/3.4=78...(11) H TRP 48 - HD2 LYS 52 far 0 79 0 - 6.7-8.2 H ALA 73 - HD2 LYS 52 far 0 100 0 - 9.2-11.4 Violated in 2 structures by 0.05 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 3.4-4.1 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 4.4-4.8 3.0/6650=73, 1551/1.8=69...(25) HB3 ASP 46 - HD3 LYS 52 far 0 97 0 - 6.6-8.4 Violated in 20 structures by 0.17 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 2.1-3.8 3.4=100 QD2 LEU 51 - HD3 LYS 52 far 5 100 5 - 4.7-6.9 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (1.40, 1.16, 30.05 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.0-3.5 3.4=100 HG LEU 70 - HD3 LYS 52 far 0 73 0 - 5.7-7.2 QB ALA 47 - HD3 LYS 52 far 0 73 0 - 7.3-8.8 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 6 assignments used, quality = 1.00: * HG2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.3-2.9 2.9=100 QD1 ILE 67 - HD3 LYS 52 far 0 99 0 - 5.9-7.1 QD1 ILE 23 - HD3 LYS 52 far 0 59 0 - 6.2-8.2 QG2 VAL 69 - HD3 LYS 52 far 0 97 0 - 6.8-7.7 HB3 LEU 55 - HD3 LYS 52 far 0 87 0 - 8.0-10.0 QG2 ILE 23 - HD3 LYS 52 far 0 99 0 - 8.9-11.0 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 2.2-3.0 2.9=100 QG2 ILE 67 - HD3 LYS 52 far 0 57 0 - 7.6-8.7 QG2 THR 74 - HD3 LYS 52 far 0 90 0 - 7.7-9.9 QG1 VAL 25 - HD3 LYS 52 far 0 68 0 - 9.4-10.1 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 HG13 ILE 23 - HD3 LYS 52 far 0 96 0 - 9.5-11.6 HG12 ILE 67 - HD3 LYS 52 far 0 100 0 - 9.5-10.6 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 1 assignment used, quality = 1.00: * HE2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.2-3.0 3.0=100 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 2.5-3.0 3.0=100 HB2 TRP 48 - HD3 LYS 52 poor 12 92 25 51 4.4-6.1 6.4/9435=18, 4.2/9433=16...(6) HD2 ARG 66 - HD3 LYS 52 far 0 99 0 - 6.2-8.6 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 4.4-5.4 6667=93, 1560/1.8=75...(12) H TRP 48 - HD3 LYS 52 far 0 79 0 - 6.3-8.1 H ALA 73 - HD3 LYS 52 far 0 100 0 - 9.1-10.8 Violated in 7 structures by 0.07 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 2.8-4.7 4.7=100 QD2 LEU 51 - HE2 LYS 52 far 0 100 0 - 6.4-8.0 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 82 82 100 99 2.1-3.7 3.9=43, 3.0/903=28...(36) HG3 LYS 31 + HE2 LYS 31 OK 82 82 100 99 2.1-3.8 3.9=43, 1.8/864=26...(36) * HB3 LYS 52 + HE2 LYS 52 OK 77 100 85 91 3.3-4.8 4.7=24, 10431/9442=23...(16) HG2 LYS 31 + HE2 LYS 31 OK 65 78 85 99 2.3-4.1 3.9=43, 1.8/876=26...(37) HG2 LYS 31 + HE3 LYS 31 OK 54 78 70 99 2.3-4.1 3.9=43, 3.0/914=28...(37) HG LEU 70 - HE2 LYS 52 far 0 73 0 - 5.5-7.1 QB ALA 3 - HE3 LYS 31 far 0 97 0 - 7.7-23.6 QB ALA 3 - HE2 LYS 31 far 0 97 0 - 8.3-23.3 QB ALA 47 - HE2 LYS 52 far 0 73 0 - 9.1-10.3 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 2.4-4.1 3.8=100 QD1 ILE 67 - HE2 LYS 52 far 5 99 5 - 4.6-6.3 QG2 ILE 28 - HE3 LYS 31 far 0 96 0 - 6.2-10.4 QG2 VAL 69 - HE2 LYS 52 far 0 97 0 - 6.6-8.2 QG2 ILE 28 - HE2 LYS 31 far 0 96 0 - 7.1-10.7 QD2 LEU 109 - HE3 LYS 31 far 0 57 0 - 7.1-32.5 QD1 ILE 23 - HE2 LYS 52 far 0 59 0 - 8.0-9.3 QD2 LEU 109 - HE2 LYS 31 far 0 57 0 - 8.6-32.7 HB3 LEU 55 - HE2 LYS 52 far 0 87 0 - 8.6-10.8 QD1 ILE 11 - HE3 LYS 31 far 0 79 0 - 9.7-13.7 Violated in 16 structures by 0.15 A. Peak 1577 from cnoeabs.peaks (0.94, 2.94, 41.80 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.6-4.1 3.8=100 QG2 ILE 67 - HE2 LYS 52 far 0 57 0 - 5.6-8.0 QG2 THR 74 - HE2 LYS 52 far 0 90 0 - 7.8-9.7 HG13 ILE 28 - HE3 LYS 31 far 0 95 0 - 9.7-15.4 Violated in 1 structures by 0.01 A. Peak 1578 from cnoeabs.peaks (1.24, 2.94, 41.80 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 67 - HE2 LYS 52 far 0 100 0 - 7.6-9.6 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 2 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 - 5.4-8.8 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 HD2 ARG 66 - HE2 LYS 52 far 0 99 0 - 5.7-8.1 HB2 TRP 48 - HE2 LYS 52 far 0 92 0 - 6.1-7.7 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 6 assignments used, quality = 1.00: * HA LYS 52 + HE3 LYS 52 OK 100 100 100 100 4.6-5.3 1562/3.0=82, 3.0/1585=80...(18) HB3 ASN 85 - HE3 LYS 84 far 3 67 5 - 6.1-9.3 HB3 ASP 46 - HE3 LYS 52 far 0 97 0 - 8.6-10.3 HB3 TRP 42 - HE3 LYS 84 far 0 93 0 - 9.3-13.5 HA LYS 52 - HB2 PHE 10 far 0 92 0 - 9.3-10.6 HB2 TRP 42 - HE3 LYS 84 far 0 93 0 - 9.7-13.9 Violated in 8 structures by 0.02 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 2.9-4.4 4.7=85, 2.9/1587=56...(16) QD2 LEU 51 - HE3 LYS 52 far 5 100 5 - 5.4-8.6 QD2 LEU 51 - HB2 PHE 10 far 0 92 0 - 6.4-7.7 HG12 ILE 77 - HE3 LYS 84 far 0 80 0 - 9.7-13.3 QD2 LEU 15 - HE3 LYS 84 far 0 71 0 - 9.9-13.8 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 10 assignments used, quality = 1.00: * HB3 LYS 52 + HE3 LYS 52 OK 94 100 95 99 2.8-4.5 1.8/1585=48, 4.7=43...(14) HG3 LYS 84 + HE3 LYS 84 OK 89 89 100 100 2.5-3.9 3.8=85, 3.0/3295=59...(16) HD3 LYS 84 + HE3 LYS 84 OK 84 84 100 100 2.4-3.0 3.0=100 HG LEU 70 - HE3 LYS 52 far 0 73 0 - 4.9-7.8 HG13 ILE 11 - HB2 PHE 10 far 0 71 0 - 5.0-5.6 HB2 LYS 88 - HE3 LYS 84 far 0 99 0 - 6.1-11.8 HG LEU 70 - HB2 PHE 10 far 0 62 0 - 7.3-8.4 QB ALA 64 - HB2 PHE 10 far 0 81 0 - 7.3-8.2 HD3 LYS 58 - HB2 PHE 10 far 0 59 0 - 8.1-10.5 QB ALA 47 - HE3 LYS 52 far 0 73 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (0.79, 2.80, 41.80 ppm; 3.23 A): 2 out of 13 assignments used, quality = 0.98: * HG2 LYS 52 + HE3 LYS 52 OK 96 100 100 96 2.3-3.6 3.8=63, 1.8/1588=46...(14) QG2 VAL 69 + HB2 PHE 10 OK 51 87 60 98 3.7-4.9 2.1/8453=59, 9806=43...(18) QD2 LEU 36 - HB2 PHE 10 far 0 92 0 - 4.4-5.1 QD1 ILE 67 - HE3 LYS 52 far 0 99 0 - 4.5-6.2 QD1 ILE 11 - HB2 PHE 10 far 0 71 0 - 6.1-6.2 QG2 VAL 69 - HE3 LYS 52 far 0 97 0 - 6.2-8.4 HB3 LEU 55 - HB2 PHE 10 far 0 75 0 - 6.5-8.3 QG2 ILE 28 - HB2 PHE 10 far 0 89 0 - 6.6-6.9 QD1 ILE 23 - HE3 LYS 52 far 0 59 0 - 7.5-9.5 HB3 LEU 55 - HE3 LYS 52 far 0 87 0 - 7.7-9.9 QD1 ILE 67 - HB2 PHE 10 far 0 91 0 - 8.3-9.6 QG2 ILE 90 - HE3 LYS 84 far 0 96 0 - 8.8-12.7 QG2 ILE 23 - HE3 LYS 84 far 0 97 0 - 10.0-12.6 Violated in 5 structures by 0.02 A. Peak 1588 from cnoeabs.peaks (0.94, 2.80, 41.80 ppm; 3.14 A): 2 out of 8 assignments used, quality = 0.98: * HG3 LYS 52 + HE3 LYS 52 OK 96 100 100 96 2.0-3.4 3.8=58, 1.8/1587=44...(15) QG1 VAL 25 + HB2 PHE 10 OK 53 57 100 94 3.5-3.9 8154=58, 8950/1.8=40...(11) HG13 ILE 28 - HB2 PHE 10 far 0 87 0 - 4.7-6.4 QG2 ILE 67 - HE3 LYS 52 far 0 57 0 - 6.1-8.6 QG2 THR 74 - HE3 LYS 52 far 0 90 0 - 7.6-10.8 QG2 ILE 67 - HB2 PHE 10 far 0 48 0 - 8.5-9.2 QG1 VAL 76 - HE3 LYS 84 far 0 99 0 - 9.0-11.6 QG1 VAL 25 - HE3 LYS 52 far 0 68 0 - 9.6-10.9 Violated in 1 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 2.4-3.0 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 56 59 100 95 2.1-3.9 3.8=55, 3.0/3295=45...(16) HB2 LEU 83 - HE3 LYS 84 far 0 98 0 - 4.4-8.9 HG12 ILE 28 - HB2 PHE 10 far 0 72 0 - 4.7-6.1 HG12 ILE 67 - HE3 LYS 52 far 0 100 0 - 7.5-9.7 HB ILE 61 - HB2 PHE 10 far 0 67 0 - 8.1-9.3 HG2 LYS 58 - HB2 PHE 10 far 0 53 0 - 9.8-12.2 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 8 assignments used, quality = 1.00: * HD3 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 66 - HE3 LYS 52 far 0 84 0 - 5.7-8.8 HB2 LEU 12 - HB2 PHE 10 far 0 77 0 - 6.4-6.8 QD1 LEU 36 - HB2 PHE 10 far 0 91 0 - 6.6-7.5 HG3 ARG 66 - HB2 PHE 10 far 0 72 0 - 7.5-9.0 HG3 LYS 13 - HB2 PHE 10 far 0 90 0 - 8.8-11.5 HG2 LYS 88 - HE3 LYS 84 far 0 57 0 - 8.9-13.0 HG2 LYS 13 - HB2 PHE 10 far 0 90 0 - 8.9-11.1 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 3 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 - 7.7-10.3 HB2 ASN 71 - HB2 PHE 10 far 0 92 0 - 9.0-11.3 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 - 6.3-34.2 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 HB3 TYR 39 - HA GLU 110 far 2 39 5 - 3.8-29.9 HG3 GLN 49 - HA ASP 53 far 0 79 0 - 5.4-9.5 HE3 LYS 13 - HA GLU 110 far 0 58 0 - 6.0-24.1 HB3 ASN 20 - HA GLU 110 far 0 36 0 - 10.0-35.1 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 - 6.8-24.2 HB2 ASP 46 - HA ASP 53 far 0 91 0 - 8.5-11.4 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 far 3 58 5 - 4.7-9.3 HE21 GLN 19 - HA GLU 110 far 0 57 0 - 8.1-40.1 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 2 assignments used, quality = 1.00: * H GLU 56 + HA ASP 53 OK 100 100 100 100 3.3-3.8 6712=69, 6733/6729=63...(9) H VAL 14 - HA GLU 110 far 0 58 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 1600 from cnoeabs.peaks (1.91, 4.10, 57.09 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.97: * HB2 GLU 56 + HA ASP 53 OK 95 100 100 95 2.0-2.6 1710=46, 1.8/1718=43...(9) HB2 GLU 110 + HA GLU 110 OK 48 48 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HA ASP 53 far 10 96 10 - 3.5-5.2 HG3 PRO 35 - HA GLU 110 far 0 55 0 - 5.4-29.0 HB3 LEU 70 - HA ASP 53 far 0 68 0 - 9.9-11.5 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 = 0.99: * HB3 GLU 56 + HA ASP 53 OK 97 100 100 97 3.5-4.1 1718=53, 1.8/1710=51...(8) HB3 GLU 110 + HA GLU 110 OK 58 58 100 100 2.3-3.0 3.0=100 HB2 LEU 17 - HA GLU 110 far 0 42 0 - 7.9-33.4 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 = 0.98: * HA GLN 50 + HB2 ASP 53 OK 98 100 100 98 2.8-3.8 1400/1.8=80...(5) HB3 SER 38 - HB3 TYR 39 far 0 78 0 - 5.4-6.9 HA LEU 55 - HB2 ASP 53 far 0 99 0 - 7.7-8.5 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 4 assignments used, quality = 1.00: * H ASP 53 + HB2 ASP 53 OK 100 100 100 100 2.1-3.2 6671=100, 6672/1.8=86...(6) H GLU 110 - HB3 TYR 39 far 0 55 0 - 5.6-29.7 H TRP 48 - HB2 ASP 53 far 0 79 0 - 8.7-10.2 H VAL 103 - HB3 TYR 39 far 0 75 0 - 10.0-13.3 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 3 60 5 - 3.8-29.9 HA LYS 58 - HB2 ASP 53 far 0 100 0 - 9.9-11.8 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 - 4.2-10.0 HB2 ASP 46 - HB2 ASP 53 far 0 91 0 - 6.3-9.9 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 2 assignments used, quality = 1.00: * H GLU 54 + HB2 ASP 53 OK 100 100 100 100 3.2-3.7 6682=100, 6683/1.8=87...(5) HD21 ASN 108 - HB3 TYR 39 far 0 78 0 - 4.9-25.5 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 2.7-4.2 1400=93, 1602/1.8=82...(5) HA LEU 55 - HB3 ASP 53 far 0 99 0 - 7.6-8.4 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 2.1-3.2 6672=100, 6671/1.8=88...(4) H TRP 48 - HB3 ASP 53 far 0 79 0 - 8.7-10.8 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 1 assignment used, quality = 1.00: * HA ASP 53 + HB3 ASP 53 OK 100 100 100 100 2.8-3.0 3.0=100 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 far 8 79 10 - 3.4-8.6 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 2.9-3.6 6683=100, 6682/1.8=90...(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 1 assignment used, quality = 1.00: * HB2 GLU 54 + HA GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 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 2 assignments used, quality = 1.00: * HB3 GLU 54 + HA GLU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 GLU 110 - HA GLU 54 far 0 90 0 - 7.7-36.6 Violated in 0 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 3.3-3.6 1.8/1619=77, 3.9=64...(26) HG2 GLU 56 - HA GLU 54 far 0 61 0 - 6.5-7.5 Violated in 18 structures by 0.11 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 2.0-2.3 1647=71, 1.8/1618=64...(19) HG2 GLN 49 - HA GLU 54 far 0 63 0 - 9.5-12.1 HB3 GLN 49 - HA GLU 54 far 0 99 0 - 9.6-11.2 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): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + HA GLU 54 OK 100 100 100 100 3.6-4.1 6730=100, 6740/1744=83...(9) H LYS 58 - HA GLU 54 far 4 73 5 - 4.7-5.6 H ILE 61 - HA GLU 54 far 0 100 0 - 9.4-10.7 Violated in 5 structures by 0.02 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 2.7-3.2 1744=100, 6740/6730=44...(10) HG3 LYS 58 - HA GLU 54 far 0 85 0 - 5.1-7.3 HB2 LEU 36 - HA GLU 54 far 0 95 0 - 9.0-9.6 HG LEU 70 - HA GLU 54 far 0 97 0 - 9.5-11.0 QB ALA 47 - HA GLU 54 far 0 97 0 - 9.7-10.8 Violated in 4 structures by 0.01 A. Peak 1623 from cnoeabs.peaks (3.47, 1.96, 29.33 ppm; 3.90 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 51 + HB2 GLU 54 OK 99 100 100 99 3.6-4.5 1448=79, 1449/1.8=62...(12) HA ALA 95 + HB2 GLU 94 OK 71 82 100 87 4.0-4.7 1631/1.8=33, ~2608=26...(8) HA ALA 95 - HG13 ILE 90 far 15 99 15 - 2.3-8.7 HB3 TRP 80 - HG13 ILE 90 far 0 100 0 - 6.7-13.8 HB2 SER 38 - HB2 GLU 54 far 0 93 0 - 7.3-8.1 HA ARG 66 - HB3 GLU 63 far 0 93 0 - 7.9-8.3 HA ARG 66 - HB2 GLU 54 far 0 98 0 - 8.0-8.6 HA ARG 66 - HB2 GLN 72 far 0 63 0 - 8.9-11.1 HA GLN 49 - HB2 GLU 54 far 0 97 0 - 9.1-9.6 HB3 TRP 80 - HB2 GLU 94 far 0 83 0 - 9.9-13.6 Violated in 4 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 3.3-3.5 6685=100, 6686/1.8=74...(17) H GLU 94 + HB2 GLU 94 OK 78 81 100 97 3.5-3.6 7181=56, 7184/3.0=45...(11) H GLU 94 - HG13 ILE 90 far 10 99 10 - 3.1-8.2 HE22 GLN 96 - HB3 GLU 101 far 0 99 0 - 7.2-13.6 H LYS 84 - HG13 ILE 90 far 0 90 0 - 7.8-13.4 HE22 GLN 96 - HG13 ILE 90 far 0 100 0 - 8.6-14.2 HE22 GLN 96 - HB2 GLN 72 far 0 67 0 - 8.7-14.7 HE22 GLN 96 - HB2 GLU 94 far 0 83 0 - 9.4-11.7 HE21 GLN 19 - HG13 ILE 90 far 0 99 0 - 9.9-18.8 Violated in 2 structures by 0.00 A. Peak 1625 from cnoeabs.peaks (4.04, 1.96, 29.33 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 54 + HB2 GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HA ALA 93 - HG13 ILE 90 far 0 80 0 - 6.1-11.0 HA ALA 93 - HB2 GLU 94 far 0 60 0 - 6.5-6.7 HA GLU 75 - HB2 GLN 72 far 0 62 0 - 7.0-8.2 HA GLU 75 - HB3 GLU 101 far 0 95 0 - 8.7-10.9 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 10 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 94 3.0-3.0 3.0=51, 2610/3.0=28...(20) HG3 GLU 63 + HB3 GLU 63 OK 67 73 100 92 2.9-3.0 3.0=52, 1.8/1982=25...(19) HG2 GLU 63 + HB3 GLU 63 OK 67 71 100 95 2.2-2.5 3.0=52, 1.8/1989=25...(20) HB3 GLU 94 - HG13 ILE 90 poor 20 99 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 15 100 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 81 0 - 4.1-6.5 HG2 GLU 110 - HB2 GLU 54 far 0 90 0 - 7.4-34.2 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 13 assignments used, quality = 1.00: * HG2 GLU 54 + HB2 GLU 54 OK 99 100 100 99 2.6-2.8 3.0=60, 1642/1.8=51...(19) HB2 GLU 101 + HB3 GLU 101 OK 98 98 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB2 GLN 72 far 0 65 0 - 3.9-6.3 HG2 GLU 75 - HB2 GLN 72 far 0 48 0 - 4.9-7.1 HG2 GLU 75 - HB3 GLU 101 far 0 79 0 - 6.4-8.4 HB2 PRO 100 - HB3 GLU 101 far 0 85 0 - 6.9-7.2 HG2 GLU 56 - HB2 GLU 54 far 0 61 0 - 7.2-8.2 HG2 GLU 56 - HB3 GLU 63 far 0 56 0 - 8.4-11.6 HB2 PRO 100 - HB2 GLN 72 far 0 53 0 - 8.7-11.9 HB2 ASP 26 - HB2 GLN 72 far 0 49 0 - 9.4-11.6 HB3 ASP 26 - HB2 GLN 72 far 0 55 0 - 9.5-13.2 HB3 LEU 17 - HG13 ILE 90 far 0 95 0 - 9.6-14.9 HB2 ASP 26 - HB3 GLU 101 far 0 81 0 - 9.9-12.0 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 24 assignments used, quality = 1.00: * HG3 GLU 54 + HB2 GLU 54 OK 98 100 100 98 2.9-3.0 1648=63, 1649/1.8=53...(18) HG3 GLU 101 + HB3 GLU 101 OK 84 86 100 97 2.3-2.4 3.0=58, 2859/1.8=30...(19) HG2 GLU 101 + HB3 GLU 101 OK 83 88 100 94 3.0-3.0 3.0=58, 2858/2839=32...(14) HG3 GLU 94 + HB2 GLU 94 OK 77 81 100 95 2.4-2.6 3.0=58, 2619/1.8=31...(22) 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 38 40 100 93 2.2-2.9 3.0=59, 2304/3.0=20...(21) HB3 GLN 72 + HB3 GLU 101 OK 33 92 80 45 2.0-4.9 3.0/9673=21...(8) HG2 GLN 72 - HB3 GLU 101 far 7 68 10 - 3.2-5.4 HG3 GLU 94 - HG13 ILE 90 far 0 99 0 - 3.5-8.1 HG3 GLU 101 - HB2 GLN 72 far 0 54 0 - 3.6-7.3 HB2 GLU 75 - HB2 GLN 72 far 0 65 0 - 4.4-6.0 HG2 GLU 101 - HB2 GLN 72 far 0 55 0 - 5.0-8.2 HB2 GLU 75 - HB3 GLU 101 far 0 97 0 - 5.8-8.0 HB3 GLU 75 - HB2 GLN 72 far 0 64 0 - 5.8-7.6 HG2 GLN 89 - HG13 ILE 90 far 0 96 0 - 5.9-8.6 HG3 GLN 89 - HG13 ILE 90 far 0 84 0 - 6.0-9.6 HB2 GLN 86 - HG13 ILE 90 far 0 100 0 - 6.0-12.2 HG3 GLN 89 - HB2 GLU 94 far 0 65 0 - 6.7-12.6 HB3 GLU 75 - HB3 GLU 101 far 0 97 0 - 6.7-9.2 HG2 GLN 89 - HB2 GLU 94 far 0 76 0 - 7.6-12.2 HG2 GLN 96 - HB2 GLU 94 far 0 83 0 - 7.8-9.6 HG2 GLN 86 - HG13 ILE 90 far 0 86 0 - 8.3-13.7 HG2 GLN 96 - HG13 ILE 90 far 0 100 0 - 8.3-12.4 HG2 GLN 96 - HB3 GLU 101 far 0 99 0 - 9.7-14.9 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 5 assignments used, quality = 1.00: * H LEU 55 + HB2 GLU 54 OK 100 100 100 100 2.7-3.1 6698=100, 1638/1.8=68...(13) H THR 74 - HB2 GLN 72 far 0 43 0 - 5.1-6.0 H THR 74 - HB3 GLU 101 far 0 72 0 - 7.7-9.8 H ASP 82 - HG13 ILE 90 far 0 93 0 - 7.8-14.5 H ASN 78 - HB2 GLN 72 far 0 64 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1631 from cnoeabs.peaks (3.47, 2.14, 29.33 ppm; 3.90 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 51 + HB3 GLU 54 OK 100 100 100 100 2.3-2.9 1449=70, 1448/1.8=66...(11) HA ALA 95 + HB3 GLU 94 OK 80 96 95 88 4.0-5.5 2.9/2608=36, 1623/1.8=31...(9) HA ALA 95 - HG12 ILE 90 far 5 99 5 - 3.8-9.8 HB3 TRP 80 - HG12 ILE 90 far 0 99 0 - 6.6-13.0 HB2 SER 38 - HB3 GLU 54 far 0 93 0 - 7.4-8.0 HA GLN 49 - HB3 GLU 54 far 0 97 0 - 7.4-7.9 HA ARG 66 - HB3 GLU 54 far 0 98 0 - 7.9-8.8 HB3 TRP 80 - HB3 GLU 94 far 0 96 0 - 8.9-15.2 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 2.1-2.2 6686=100, 6685/1.8=65...(15) H GLU 94 + HB3 GLU 94 OK 92 94 100 98 2.3-3.0 7183=49, 7181/1.8=42...(15) H GLU 94 - HG12 ILE 90 far 10 98 10 - 3.5-8.0 H LYS 84 - HG12 ILE 90 far 0 88 0 - 7.0-13.5 HE22 GLN 96 - HB3 GLU 94 far 0 96 0 - 9.2-11.4 HE22 GLN 96 - HG12 ILE 90 far 0 99 0 - 9.4-14.7 HE21 GLN 19 - HG12 ILE 90 far 0 98 0 - 9.7-18.1 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 3 assignments used, quality = 1.00: * HA GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 93 - HB3 GLU 94 far 0 74 0 - 5.6-6.3 HA ALA 93 - HG12 ILE 90 far 0 78 0 - 6.6-10.7 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (1.96, 2.14, 29.33 ppm; 2.44 A): 5 out of 13 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 78 2.4-3.0 3.0=54, 4.0/3556=9...(11) HB ILE 90 + HB3 GLU 94 OK 32 70 60 75 2.0-7.9 ~10117=10, ~10114=10...(30) HG13 ILE 90 - HB3 GLU 94 poor 19 96 20 - 2.0-8.1 HB2 GLU 94 - HG12 ILE 90 far 0 86 0 - 4.1-6.5 HB3 GLN 89 - HG12 ILE 90 far 0 99 0 - 5.8-9.1 HB VAL 69 - HB3 GLU 54 far 0 96 0 - 8.1-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 96 0 - 8.2-13.7 HB3 GLN 27 - HB3 GLU 54 far 0 91 0 - 9.2-10.7 HB2 GLN 27 - HB3 GLU 54 far 0 94 0 - 9.3-10.5 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.9-10.8 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 2 assignments used, quality = 1.00: * HG2 GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.2-2.3 3.0=100 HG2 GLU 56 - HB3 GLU 54 far 0 61 0 - 6.5-7.8 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 13 assignments used, quality = 1.00: * HG3 GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.6-2.8 1649=88, 1.8/1642=58...(24) HG3 GLU 94 + HB3 GLU 94 OK 93 95 100 98 3.0-3.0 3.0=71, 2617/3.0=34...(25) HG3 GLU 94 - HG12 ILE 90 far 5 98 5 - 3.5-7.9 HG3 GLN 89 - HG12 ILE 90 far 0 83 0 - 4.7-9.1 HG2 GLN 89 - HG12 ILE 90 far 0 94 0 - 5.2-8.8 HG3 GLN 89 - HB3 GLU 94 far 0 79 0 - 6.3-12.8 HG2 GLN 96 - HB3 GLU 94 far 0 96 0 - 7.1-9.2 HB2 GLN 86 - HG12 ILE 90 far 0 99 0 - 7.2-11.5 HG2 GLN 89 - HB3 GLU 94 far 0 90 0 - 7.5-13.5 HG2 GLN 96 - HG12 ILE 90 far 0 99 0 - 8.5-12.9 HB3 GLN 49 - HB3 GLU 54 far 0 99 0 - 8.7-9.9 HG2 GLN 86 - HG12 ILE 90 far 0 84 0 - 9.0-13.5 HG2 GLN 49 - HB3 GLU 54 far 0 63 0 - 9.0-11.1 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 2.6-2.9 6699=87, 6698/1.8=79...(11) H ASP 82 - HG12 ILE 90 far 0 92 0 - 8.0-14.2 H TRP 48 - HB3 GLU 54 far 0 79 0 - 9.4-10.1 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...(12) Violated in 20 structures by 0.07 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 3.3-3.6 1618=92, 1619/1.8=74...(26) HA GLU 75 + HG2 GLU 75 OK 74 75 100 100 2.6-3.3 2354=80, 2355/1.8=63...(15) 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 10 assignments used, quality = 1.00: * HB2 GLU 54 + HG2 GLU 54 OK 100 100 100 100 2.6-2.8 3.0=100 HB2 GLN 72 - HG2 GLU 75 far 0 47 0 - 4.9-7.1 HB3 GLU 101 - HG2 GLU 75 far 0 77 0 - 6.4-8.4 HG2 PRO 100 - HG2 GLU 75 far 0 79 0 - 8.3-10.6 HB3 LEU 70 - HG2 GLU 75 far 0 78 0 - 8.3-9.5 HG3 PRO 100 - HG2 GLU 75 far 0 79 0 - 9.0-11.6 HB VAL 69 - HG2 GLU 54 far 0 96 0 - 9.2-10.6 HB3 GLN 27 - HG2 GLU 54 far 0 91 0 - 9.5-11.2 HB VAL 69 - HG2 GLU 75 far 0 73 0 - 9.7-11.5 HB2 GLN 27 - HG2 GLU 54 far 0 94 0 - 9.9-11.0 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 2 assignments used, quality = 1.00: * HB3 GLU 54 + HG2 GLU 54 OK 100 100 100 100 2.2-2.3 3.0=90, 1649/1.8=69...(26) HG2 GLU 110 - HG2 GLU 54 far 0 90 0 - 6.4-35.8 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 2.4-3.0 3.0=51, 3.0/2354=23...(16) HB3 GLU 75 + HG2 GLU 75 OK 69 77 100 90 2.5-3.0 3.0=51, 3.0/2354=23...(16) HB3 GLN 72 - HG2 GLU 75 far 0 71 0 - 4.9-6.6 HG2 GLN 72 - HG2 GLU 75 far 0 50 0 - 6.3-7.9 HG3 GLU 101 - HG2 GLU 75 far 0 65 0 - 6.5-8.5 HG2 GLU 101 - HG2 GLU 75 far 0 67 0 - 8.2-10.2 HB3 GLN 49 - HG2 GLU 54 far 0 99 0 - 9.4-10.7 HG2 GLN 49 - HG2 GLU 54 far 0 63 0 - 9.5-11.7 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 4.8-5.0 6698/3.0=77...(9) H THR 74 + HG2 GLU 75 OK 49 53 100 93 3.6-5.1 4.6/7063=43, 4.0/9930=41...(8) H ASN 78 - HG2 GLU 75 far 0 77 0 - 5.9-6.4 H TRP 48 - HG2 GLU 54 far 0 79 0 - 9.7-10.6 Violated in 3 structures by 0.01 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 3.1-3.8 6688=100, 6687/1.8=78...(12) Violated in 0 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 2.0-2.3 1619=100, 1618/1.8=78...(19) 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 2.9-3.0 3.0=92, 1.8/1649=70...(25) Violated in 14 structures by 0.03 A. Peak 1649 from cnoeabs.peaks (2.14, 2.26, 35.99 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.6-2.8 3.0=82, 1642/1.8=63...(25) HG2 GLU 110 - HG3 GLU 54 far 0 90 0 - 6.4-36.9 Violated in 1 structures by 0.00 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 - 8.1-9.4 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 1 assignment used, quality = 1.00: * H LEU 55 + HG3 GLU 54 OK 100 100 100 100 4.7-4.9 6698/1648=81...(8) Violated in 20 structures by 0.29 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 2.8-2.9 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): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 55 + HA LEU 55 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 58 + HA LEU 55 OK 76 95 80 100 1.8-5.0 1.8/9565=59, 3.0/9563=44...(27) HG LEU 36 + HA LEU 55 OK 39 61 75 85 4.2-5.1 2.1/9162=54, 2.1/9163=33...(9) HB2 ARG 66 - HA LEU 55 poor 19 96 20 - 4.3-5.7 QB ALA 62 - HA LEU 55 far 0 81 0 - 7.8-8.7 HB3 LYS 13 - HA GLN 96 far 0 88 0 - 9.4-11.9 HG13 ILE 67 - HA LEU 55 far 0 100 0 - 9.5-11.2 HB2 GLN 50 - HA LEU 55 far 0 91 0 - 9.6-11.1 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 9162=65, 8248/1696=55...(16) QG2 VAL 69 - HA LEU 55 far 0 99 0 - 5.9-6.3 QG2 ILE 90 - HA GLN 96 far 0 84 0 - 6.1-10.3 QD1 ILE 67 - HA LEU 55 far 0 73 0 - 7.6-9.4 HG2 LYS 52 - HA LEU 55 far 0 87 0 - 8.4-8.6 QG2 ILE 23 - HA GLN 96 far 0 55 0 - 9.3-11.5 QD1 ILE 11 - HA GLN 96 far 0 88 0 - 9.9-12.3 QD1 ILE 23 - HA LEU 55 far 0 96 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1657 from cnoeabs.peaks (1.74, 3.71, 57.04 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 55 + HA LEU 55 OK 100 100 100 100 3.2-3.6 2.1/1696=95, 4.3=95...(23) HB2 GLN 96 + HA GLN 96 OK 77 77 100 100 2.3-3.0 3.0=100 HB3 ARG 66 - HA LEU 55 far 4 79 5 - 5.0-7.4 HB3 LEU 36 - HA LEU 55 far 0 100 0 - 6.3-7.2 HB VAL 25 - HA LEU 55 far 0 65 0 - 6.7-7.3 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 3.6-3.9 3.9=100 QD1 LEU 70 - HA LEU 55 far 0 99 0 - 6.4-7.7 QD2 LEU 15 - HA GLN 96 far 0 86 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (0.33, 3.71, 57.04 ppm; 3.07 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 55 + HA LEU 55 OK 100 100 100 100 2.0-2.3 1696=100, 6707/3.0=43...(29) QG2 ILE 61 + HA LEU 55 OK 75 100 90 84 3.3-4.3 1921/8380=36...(18) HB2 LYS 58 + HA LEU 55 OK 23 92 30 85 3.5-5.1 6747/9561=27...(13) QG2 VAL 76 - HA GLN 96 far 0 50 0 - 5.8-7.7 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 3.5-3.5 3.6=100 H VAL 14 - HA GLN 96 far 0 89 0 - 7.1-9.2 H ILE 67 - HA LEU 55 far 0 100 0 - 8.5-9.6 H ILE 28 - HA LEU 55 far 0 84 0 - 10.0-10.7 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 2.6-3.6 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 2.3-3.0 3.0=100 HA GLU 63 - HB2 LEU 55 far 0 70 0 - 6.3-7.4 HA GLN 50 - HB2 LEU 55 far 0 99 0 - 8.8-10.7 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 21 99 25 85 4.3-4.7 ~8451=29, ~10472=26...(14) QD2 LEU 36 + HB2 LEU 55 OK 21 91 25 92 3.5-5.3 8248/3.1=43, 9162/3.0=35...(15) QD1 ILE 67 - HB2 LEU 55 far 0 73 0 - 5.3-7.7 HG2 LYS 52 - HB2 LEU 55 far 0 87 0 - 5.8-8.6 QD1 ILE 23 - HB2 LEU 55 far 0 96 0 - 8.9-10.5 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 2.3-3.0 3.0=100 HB3 ARG 66 + HB2 LEU 55 OK 79 79 100 100 3.2-5.0 3.0/2023=36, 1675/1.8=35...(50) HB VAL 25 - HB2 LEU 55 far 0 65 0 - 6.4-7.3 HB3 LEU 36 - HB2 LEU 55 far 0 100 0 - 6.9-8.8 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 2.1-2.6 3.1=100 QD1 LEU 70 + HB2 LEU 55 OK 36 99 50 73 3.8-6.0 ~10485=15, ~8350=14...(15) 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 2.4-3.2 3.1=100 QG2 ILE 61 + HB2 LEU 55 OK 99 100 100 99 2.0-3.9 1693/3.1=35, 1677/1.8=33...(32) HB2 LYS 58 - HB2 LEU 55 far 0 92 0 - 5.7-7.4 Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (8.54, 1.60, 41.59 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB2 LEU 55 OK 100 100 100 100 2.5-3.9 4.6=100 H ILE 67 - HB2 LEU 55 far 0 100 0 - 6.1-7.2 H ILE 28 - HB2 LEU 55 far 0 84 0 - 9.2-11.7 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 2.7-3.6 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 0 70 0 - 6.1-7.4 HA GLN 50 - HB3 LEU 55 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.60, 0.77, 41.59 ppm; 3.60 A): 3 out of 7 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 99 2.0-3.4 3.0/8420=24, 1.8/1675=24...(46) HD2 LYS 58 + HB3 LEU 55 OK 36 95 40 96 4.0-7.1 ~9565=28, ~1839=19...(28) HG LEU 36 - HB3 LEU 55 far 0 61 0 - 5.1-6.8 QB ALA 62 - HB3 LEU 55 far 0 81 0 - 6.4-7.9 HG13 ILE 67 - HB3 LEU 55 far 0 100 0 - 7.2-9.0 HB2 LEU 70 - HB3 LEU 55 far 0 100 0 - 8.0-9.7 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 2.8-5.2 1.8/1673=38, 3.0/8420=33...(47) HB VAL 25 - HB3 LEU 55 far 0 65 0 - 6.4-7.2 HB3 LEU 36 - HB3 LEU 55 far 0 100 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (0.43, 0.77, 41.59 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 70 - HB3 LEU 55 far 15 99 15 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (0.33, 0.77, 41.59 ppm; 3.95 A): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-3.2 3.1=100 QG2 ILE 61 + HB3 LEU 55 OK 99 100 100 100 1.9-4.1 1668/1.8=38, 1693/3.1=35...(34) HB2 LYS 58 + HB3 LEU 55 OK 22 92 30 81 4.5-7.2 ~9564=24, ~9563=24...(18) Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (8.54, 0.77, 41.59 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB3 LEU 55 OK 100 100 100 100 2.6-4.0 4.6=100 H ILE 67 - HB3 LEU 55 far 0 100 0 - 6.2-7.3 H ILE 28 - HB3 LEU 55 far 0 84 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (8.44, 1.74, 25.56 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 55 + HG LEU 55 OK 100 100 100 100 2.0-2.3 6705=100, 6706/2.1=81...(14) H TRP 48 - HG12 ILE 23 poor 14 56 25 - 4.6-5.2 H ALA 22 - HG12 ILE 23 far 0 74 0 - 6.5-7.1 H THR 74 - HG12 ILE 23 far 0 53 0 - 8.3-9.1 H ASN 78 - HG12 ILE 23 far 0 77 0 - 9.8-10.5 H LEU 55 - HG12 ILE 23 far 0 80 0 - 9.9-10.6 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 3.2-3.6 4.3=100 HA GLN 50 - HG12 ILE 23 far 0 77 0 - 7.5-9.0 HA GLN 50 - HG LEU 55 far 0 99 0 - 7.7-8.4 HA GLU 63 - HG LEU 55 far 0 70 0 - 8.4-9.4 HB3 SER 38 - HG12 ILE 23 far 0 78 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (1.60, 1.74, 25.56 ppm; 4.79 A): 4 out of 15 assignments used, quality = 1.00: * HB2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 66 + HG LEU 55 OK 96 96 100 100 3.5-5.3 9705/2.1=40, 1673/3.0=35...(44) HD2 LYS 58 + HG LEU 55 OK 61 95 65 99 5.2-8.3 ~1839=51, ~9499=44...(20) HG LEU 36 + HG LEU 55 OK 46 61 75 99 5.2-6.1 ~8250=71, ~8248=58...(15) HB2 GLN 50 - HG12 ILE 23 far 10 67 15 - 5.5-7.9 HG13 ILE 77 - HG12 ILE 23 far 8 53 15 - 5.4-6.2 HB2 LEU 70 - HG LEU 55 far 0 100 0 - 7.2-8.2 HB2 GLN 50 - HG LEU 55 far 0 91 0 - 7.8-9.1 HB3 LYS 13 - HG12 ILE 23 far 0 79 0 - 7.9-8.5 HG13 ILE 67 - HG LEU 55 far 0 100 0 - 8.1-10.1 QB ALA 62 - HG LEU 55 far 0 81 0 - 8.5-9.3 HB2 LEU 70 - HG12 ILE 23 far 0 80 0 - 9.1-10.1 HB2 ARG 44 - HG12 ILE 23 far 0 71 0 - 9.1-11.7 HG3 ARG 44 - HG12 ILE 23 far 0 50 0 - 9.6-13.0 HG2 ARG 44 - HG12 ILE 23 far 0 53 0 - 9.7-12.5 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 90 99 100 91 3.5-4.1 ~8451=41, ~10472=34...(14) QD2 LEU 36 + HG LEU 55 OK 76 91 90 93 3.8-4.4 8248/2.1=54, ~8250=38...(15) 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 - 5.7-6.7 QD1 ILE 67 - HG LEU 55 far 0 73 0 - 6.3-7.8 QD1 ILE 23 - HG LEU 55 far 0 96 0 - 7.2-8.4 QG2 VAL 69 - HG12 ILE 23 far 0 77 0 - 7.6-8.4 HG2 LYS 52 - HG12 ILE 23 far 0 63 0 - 9.1-10.4 QD2 LEU 36 - HG12 ILE 23 far 0 67 0 - 9.1-10.6 QG2 ILE 23 - HG LEU 55 far 0 70 0 - 9.7-10.7 QD2 LEU 109 - HG12 ILE 23 far 0 73 0 - 9.9-20.9 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): 1 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 far 0 99 0 - 4.2-5.8 QD2 LEU 15 - HG12 ILE 23 far 0 77 0 - 7.4-9.6 QD1 LEU 55 - HG12 ILE 23 far 0 80 0 - 8.2-9.0 QD1 LEU 70 - HG12 ILE 23 far 0 77 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (0.33, 1.74, 25.56 ppm; 3.54 A): 1 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 far 15 100 15 - 4.3-5.2 QG1 VAL 21 - HG12 ILE 23 far 0 66 0 - 5.6-6.4 HB2 LYS 58 - HG LEU 55 far 0 92 0 - 6.9-8.5 QG2 VAL 76 - HG12 ILE 23 far 0 44 0 - 7.4-8.2 QD2 LEU 55 - HG12 ILE 23 far 0 80 0 - 8.1-8.9 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 3.7-4.0 6719=100, 6715/6705=95...(15) H ILE 67 - HG LEU 55 far 0 100 0 - 7.1-8.3 H VAL 14 - HG12 ILE 23 far 0 80 0 - 7.9-8.6 H ASP 46 - HG12 ILE 23 far 0 53 0 - 8.9-9.8 H ILE 28 - HG LEU 55 far 0 84 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (8.44, 0.43, 25.67 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.6-3.8 6706=100, 6705/2.1=83...(18) H LEU 55 - QD1 LEU 70 far 0 85 0 - 5.2-6.4 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 - 8.4-9.3 H TRP 48 - QD1 LEU 55 far 0 79 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1688 from cnoeabs.peaks (3.71, 0.43, 25.67 ppm; 4.39 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.6-3.9 3.9=100 HA GLU 63 - QD1 LEU 70 far 0 52 0 - 5.3-6.1 HA GLU 63 - QD1 LEU 55 far 0 70 0 - 5.7-6.6 HA LEU 55 - QD1 LEU 70 far 0 85 0 - 6.4-7.7 HA GLN 50 - QD1 LEU 55 far 0 99 0 - 7.8-8.9 HA GLN 50 - QD1 LEU 70 far 0 83 0 - 7.9-8.6 HB2 SER 34 - QD1 LEU 55 far 0 73 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (1.60, 0.43, 25.67 ppm; 3.01 A): 4 out of 20 assignments used, quality = 1.00: * HB2 LEU 55 + QD1 LEU 55 OK 98 100 100 98 2.1-2.6 3.1=88, 4.0/6706=29...(21) HB2 ARG 66 + QD1 LEU 55 OK 94 96 100 97 1.9-2.9 3.0/9495=23, 2036/2.1=21...(39) HB2 LEU 70 + QD1 LEU 70 OK 85 85 100 100 2.4-2.6 3.1=94, 6947/6951=39...(12) HB2 ARG 66 + QD1 LEU 70 OK 48 78 75 82 2.7-4.9 2.9/9712=25, 2.9/9710=23...(14) HB2 LEU 55 - QD1 LEU 70 far 13 85 15 - 3.8-6.0 HG13 ILE 67 - QD1 LEU 70 far 13 84 15 - 3.5-4.9 HG LEU 36 - QD1 LEU 55 far 0 61 0 - 4.3-6.1 HD2 LYS 58 - QD1 LEU 55 far 0 95 0 - 5.1-7.7 HG13 ILE 67 - QD1 LEU 55 far 0 100 0 - 5.5-6.8 HB2 LEU 70 - QD1 LEU 55 far 0 100 0 - 5.6-6.3 QB ALA 62 - QD1 LEU 55 far 0 81 0 - 5.7-6.5 QB ALA 62 - QD1 LEU 70 far 0 62 0 - 7.4-8.1 HB ILE 11 - QD1 LEU 55 far 0 82 0 - 7.5-8.7 HB2 GLN 50 - QD1 LEU 55 far 0 91 0 - 7.9-9.4 HD2 LYS 58 - QD1 LEU 70 far 0 76 0 - 8.0-11.7 HB ILE 28 - QD1 LEU 55 far 0 96 0 - 8.1-9.7 HB2 GLN 50 - QD1 LEU 70 far 0 72 0 - 8.8-9.5 HG LEU 36 - QD1 LEU 70 far 0 46 0 - 8.9-10.7 HG13 ILE 77 - QD1 LEU 70 far 0 57 0 - 9.5-10.0 HB3 LYS 13 - QD1 LEU 55 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (0.77, 0.43, 25.67 ppm; 2.77 A): 5 out of 16 assignments used, quality = 1.00: * HB3 LEU 55 + QD1 LEU 55 OK 96 100 100 96 2.1-2.5 3.1=69, 6704/6706=27...(24) QG2 VAL 69 + QD1 LEU 55 OK 95 99 100 96 1.7-1.9 2.1/8451=57...(24) QG2 VAL 69 + QD1 LEU 70 OK 76 82 95 97 3.1-3.7 11285/2.1=54...(24) QD2 LEU 36 + QD1 LEU 55 OK 73 91 95 84 2.5-3.7 8248/2.1=39, ~8250=23...(15) QD1 ILE 67 + QD1 LEU 70 OK 50 56 100 90 1.9-2.7 8429=37, 8432/3.1=24...(16) HG2 LYS 52 - QD1 LEU 70 poor 14 68 20 - 1.9-4.9 QD1 ILE 67 - QD1 LEU 55 far 0 73 0 - 4.2-6.0 HB3 LEU 55 - QD1 LEU 70 far 0 85 0 - 4.2-6.2 HG2 LYS 52 - QD1 LEU 55 far 0 87 0 - 4.8-7.1 QD1 ILE 23 - QD1 LEU 70 far 0 78 0 - 6.1-7.0 QD1 ILE 23 - QD1 LEU 55 far 0 96 0 - 6.4-7.5 QD2 LEU 36 - QD1 LEU 70 far 0 72 0 - 6.7-7.7 QD1 ILE 11 - QD1 LEU 55 far 0 100 0 - 7.3-8.6 QG2 ILE 23 - QD1 LEU 70 far 0 52 0 - 8.2-9.1 QG2 ILE 23 - QD1 LEU 55 far 0 70 0 - 8.3-9.2 QG2 ILE 28 - QD1 LEU 55 far 0 98 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (1.74, 0.43, 25.67 ppm; 3.17 A): 3 out of 13 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 73 79 95 98 2.7-4.1 3.0/9495=25, 1.8/1689=21...(40) HB VAL 25 + QD1 LEU 55 OK 51 65 90 86 3.3-4.2 8150/2.1=25, ~8947=23...(17) HB3 ARG 66 - QD1 LEU 70 far 6 60 10 - 4.1-5.6 HG LEU 55 - QD1 LEU 70 far 0 85 0 - 4.2-5.8 HB3 LEU 36 - QD1 LEU 55 far 0 100 0 - 4.8-6.4 HB VAL 25 - QD1 LEU 70 far 0 49 0 - 6.9-8.2 HB ILE 23 - QD1 LEU 55 far 0 75 0 - 8.1-9.2 HG12 ILE 23 - QD1 LEU 55 far 0 88 0 - 8.2-9.0 HG12 ILE 23 - QD1 LEU 70 far 0 69 0 - 8.6-9.8 HB ILE 23 - QD1 LEU 70 far 0 57 0 - 8.6-9.8 HB3 LEU 36 - QD1 LEU 70 far 0 85 0 - 9.5-11.1 HB3 PRO 35 - QD1 LEU 55 far 0 98 0 - 9.8-11.5 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 79 100 95 84 2.3-3.6 1921/9511=19...(27) QG2 ILE 61 - QD1 LEU 70 far 0 84 0 - 5.1-6.3 QD2 LEU 55 - QD1 LEU 70 far 0 85 0 - 5.2-6.1 HB2 LYS 58 - QD1 LEU 55 far 0 92 0 - 5.8-7.3 HB2 LYS 58 - QD1 LEU 70 far 0 73 0 - 8.6-10.8 QG2 VAL 76 - QD1 LEU 70 far 0 47 0 - 9.3-10.2 QG2 VAL 76 - QD1 LEU 55 far 0 63 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (8.54, 0.43, 25.67 ppm; 4.13 A): 3 out of 6 assignments used, quality = 1.00: * H GLU 56 + QD1 LEU 55 OK 100 100 100 100 4.3-4.7 6720=99, 6719/2.1=77...(16) H ILE 67 + QD1 LEU 70 OK 84 84 100 100 3.7-4.3 3.0/8426=69...(23) H ILE 67 + QD1 LEU 55 OK 75 100 80 94 4.3-5.2 9751=40, 3.6/9495=36...(12) H GLU 56 - QD1 LEU 70 far 13 85 15 - 5.0-6.2 H ILE 28 - QD1 LEU 55 far 0 84 0 - 6.7-8.2 H SER 9 - QD1 LEU 55 far 0 61 0 - 8.6-10.0 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 7 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.2-3.2 6707=100, 6705/2.1=80...(20) H ASN 78 - QG2 VAL 76 far 0 60 0 - 5.2-5.9 H THR 74 - QG2 VAL 76 far 0 40 0 - 5.4-6.1 H ALA 22 - QG2 VAL 76 far 0 58 0 - 7.3-8.3 H ASP 82 - QG2 VAL 76 far 0 54 0 - 8.1-8.7 H TRP 48 - QG2 VAL 76 far 0 43 0 - 9.1-9.7 H TRP 48 - QD2 LEU 55 far 0 79 0 - 9.7-10.4 Violated in 0 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 = 0.99: * HA LEU 55 + QD2 LEU 55 OK 99 100 100 99 2.0-2.3 1659=46, 3.0/6707=40...(27) HA GLN 96 - QG2 VAL 76 far 0 59 0 - 5.8-7.7 HA GLU 63 - QD2 LEU 55 far 0 70 0 - 7.1-8.6 HA GLN 50 - QD2 LEU 55 far 0 99 0 - 7.3-8.0 HB3 SER 38 - QD2 LEU 55 far 0 100 0 - 8.2-9.5 HB2 SER 34 - QD2 LEU 55 far 0 73 0 - 8.6-10.4 HD2 PRO 35 - QD2 LEU 55 far 0 98 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (1.60, 0.33, 21.38 ppm; 3.53 A): 4 out of 15 assignments used, quality = 1.00: * HB2 LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.4-3.2 3.1=100 HD2 LYS 58 + QD2 LEU 55 OK 65 95 70 99 3.0-5.5 10871/8250=47...(25) HG LEU 36 + QD2 LEU 55 OK 60 61 100 98 2.4-3.5 2.1/8250=73, 2.1/8248=62...(15) HB2 ARG 66 + QD2 LEU 55 OK 53 96 55 99 3.4-4.9 2036/2.1=28, 3.0/9496=24...(43) HG13 ILE 77 - QG2 VAL 76 far 0 40 0 - 4.7-5.1 QB ALA 62 - QD2 LEU 55 far 0 81 0 - 6.7-7.8 HB2 GLN 50 - QD2 LEU 55 far 0 91 0 - 7.2-8.2 HB3 LYS 13 - QG2 VAL 76 far 0 63 0 - 7.6-8.5 HG13 ILE 67 - QD2 LEU 55 far 0 100 0 - 7.6-9.2 HB ILE 11 - QD2 LEU 55 far 0 82 0 - 7.7-8.3 HB2 LEU 70 - QD2 LEU 55 far 0 100 0 - 7.7-8.4 HB ILE 28 - QD2 LEU 55 far 0 96 0 - 8.5-9.3 HB ILE 11 - QG2 VAL 76 far 0 45 0 - 8.6-9.6 HB2 LEU 70 - QG2 VAL 76 far 0 63 0 - 8.9-10.1 HB3 LYS 13 - QD2 LEU 55 far 0 100 0 - 9.5-10.3 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 16 assignments used, quality = 1.00: * HB3 LEU 55 + QD2 LEU 55 OK 96 100 100 96 2.3-3.2 3.1=74, 3.0/1696=43...(18) QD2 LEU 36 + QD2 LEU 55 OK 89 91 100 98 1.7-1.9 8248=66, 2.1/8250=49...(21) QG2 VAL 69 + QD2 LEU 55 OK 59 99 75 80 3.3-3.8 ~8451=27, 8450/2.1=25...(12) QG2 ILE 23 - QG2 VAL 76 far 2 37 5 - 3.7-4.5 QD1 ILE 23 - QG2 VAL 76 far 0 57 0 - 5.4-6.3 QG2 ILE 90 - QG2 VAL 76 far 0 59 0 - 5.8-10.0 QD1 ILE 67 - QD2 LEU 55 far 0 73 0 - 6.3-8.0 QD1 ILE 23 - QD2 LEU 55 far 0 96 0 - 6.6-7.6 HG2 LYS 52 - QD2 LEU 55 far 0 87 0 - 6.8-7.3 QD1 ILE 11 - QD2 LEU 55 far 0 100 0 - 7.3-8.3 QG2 VAL 69 - QG2 VAL 76 far 0 60 0 - 7.8-8.8 QG2 ILE 23 - QD2 LEU 55 far 0 70 0 - 8.7-9.2 QG2 ILE 28 - QD2 LEU 55 far 0 98 0 - 8.7-9.3 QD1 ILE 11 - QG2 VAL 76 far 0 63 0 - 9.0-9.8 QD2 LEU 109 - QD2 LEU 55 far 0 96 0 - 9.7-22.2 QG1 VAL 29 - QD2 LEU 55 far 0 95 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (1.74, 0.33, 21.38 ppm; 3.08 A): 3 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 60 100 75 79 3.5-4.3 1060/8250=44...(8) HB VAL 25 + QD2 LEU 55 OK 57 65 100 88 2.8-3.5 2.1/8947=38, 2.1/8071=29...(13) HB3 ARG 66 - QD2 LEU 55 far 0 79 0 - 4.4-6.3 HB ILE 23 - QG2 VAL 76 far 0 40 0 - 5.4-6.3 HB2 GLN 96 - QG2 VAL 76 far 0 53 0 - 7.2-9.7 HG12 ILE 23 - QG2 VAL 76 far 0 49 0 - 7.4-8.2 HB3 PRO 35 - QD2 LEU 55 far 0 98 0 - 8.1-9.2 HG12 ILE 23 - QD2 LEU 55 far 0 88 0 - 8.1-8.9 HB ILE 23 - QD2 LEU 55 far 0 75 0 - 8.4-9.1 HB VAL 25 - QG2 VAL 76 far 0 34 0 - 9.7-10.4 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 - 5.2-6.1 QD2 LEU 15 - QG2 VAL 76 far 0 60 0 - 7.8-9.3 QD1 LEU 70 - QG2 VAL 76 far 0 61 0 - 9.3-10.2 QD1 LEU 55 - QG2 VAL 76 far 0 63 0 - 9.6-10.3 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 4.2-4.6 4.7=100 H VAL 14 + QG2 VAL 76 OK 37 63 75 79 5.1-6.3 352/10854=47...(5) H ILE 67 - QD2 LEU 55 far 0 100 0 - 6.3-7.7 H ILE 28 - QD2 LEU 55 far 0 84 0 - 6.8-7.5 H SER 9 - QD2 LEU 55 far 0 61 0 - 9.0-9.7 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 2.8-2.8 3.0=100 H ILE 67 - HA GLU 56 far 0 100 0 - 7.8-9.3 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 3.0-3.0 3.0=96, 3.0/1734=39...(20) HG3 GLU 56 + HA GLU 56 OK 96 96 100 99 2.1-3.5 1734=62, 1.8/1727=52...(17) HB3 GLU 63 - HA GLU 56 far 0 79 0 - 8.8-10.4 HB3 LEU 70 - HA GLU 56 far 0 68 0 - 9.6-11.2 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 2.5-2.7 3.0=100 HB ILE 67 - HA GLU 56 far 0 91 0 - 9.9-11.5 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 2.2-3.5 1727=100, 1.8/1734=75...(17) HG2 GLU 54 - HA GLU 56 far 0 61 0 - 9.5-9.8 Violated in 0 structures by 0.00 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 2.1-3.5 1734=64, 1.8/1727=52...(17) HB2 GLU 56 + HA GLU 56 OK 96 96 100 100 3.0-3.0 3.0=96, 3.0/1734=39...(20) 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 3.4-3.5 3.6=100 H LYS 58 + HA GLU 56 OK 55 73 100 75 3.8-4.6 9560=48, 9577/3.0=34...(6) H ILE 61 - HA GLU 56 far 0 100 0 - 5.8-6.7 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 = 1.00: * HA ASP 53 + HB2 GLU 56 OK 100 100 100 100 2.0-2.6 1718/1.8=76, 1600=66...(9) HA LYS 58 - HB2 GLU 56 far 0 100 0 - 7.8-8.1 Violated in 0 structures by 0.00 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 2.2-2.4 6724/1.8=87, 4.0=74...(16) H VAL 14 - HB3 GLN 96 far 0 36 0 - 8.2-12.0 H ILE 67 - HB2 GLU 56 far 0 100 0 - 9.3-11.0 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 3.0-3.0 3.0=100 HA ILE 67 - HB2 GLU 56 far 0 94 0 - 9.2-10.9 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 1 assignment used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 54 - HB2 GLU 56 far 0 61 0 - 8.0-8.3 HB2 PRO 100 - HB3 GLN 96 far 0 32 0 - 8.8-10.9 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): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB2 GLU 56 OK 100 100 100 100 2.9-3.3 6735=100, 6736/1.8=87...(10) H LYS 58 - HB2 GLU 56 far 0 73 0 - 5.2-5.5 H ILE 61 - HB2 GLU 56 far 0 100 0 - 8.5-9.3 HZ3 TRP 48 - HB2 GLU 56 far 0 59 0 - 8.8-11.1 Violated in 0 structures by 0.00 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 3.5-4.1 1710/1.8=77, 1601=63...(8) HA LYS 58 - HB3 GLU 56 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 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 3.5-3.6 6724=100, 1711/1.8=69...(11) H ILE 67 - HB3 GLU 56 far 0 100 0 - 9.6-11.1 Violated in 15 structures by 0.01 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 2.5-2.7 3.0=100 HA ILE 67 - HB3 GLU 56 far 0 94 0 - 9.7-11.2 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 2 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 2.5-2.8 1736=83, 1.8/1729=57...(14) 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 - 9.5-9.9 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 2.5-2.8 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): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB3 GLU 56 OK 100 100 100 100 3.5-3.9 6736=100, 6735/1.8=92...(8) H LYS 58 - HB3 GLU 56 far 0 73 0 - 5.2-5.8 H ILE 61 - HB3 GLU 56 far 0 100 0 - 8.2-9.0 HZ3 TRP 48 - HB3 GLU 56 far 0 59 0 - 9.5-11.7 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 2.6-3.1 6725=100, 1733/1.8=70...(14) H ILE 67 - HG2 GLU 56 far 0 100 0 - 6.8-9.3 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 2.2-3.5 1707=97, 1734/1.8=73...(17) HA ILE 67 - HG2 GLU 56 far 0 94 0 - 6.9-8.9 HA TRP 48 - HG2 GLU 56 far 0 65 0 - 9.4-10.7 Violated in 1 structures by 0.00 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 - 7.6-9.1 HB3 GLU 63 - HG2 GLU 56 far 0 79 0 - 8.4-11.6 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 - 8.6-11.2 Violated in 15 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): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HG2 GLU 56 OK 100 100 100 100 4.8-5.0 6737=100, 6733/6725=93...(9) H LYS 58 - HG2 GLU 56 far 0 73 0 - 6.2-7.0 HZ3 TRP 48 - HG2 GLU 56 far 0 59 0 - 7.1-9.1 H ILE 61 - HG2 GLU 56 far 0 100 0 - 7.7-9.8 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 3.0-3.7 6725/1.8=80...(14) H ILE 67 - HG3 GLU 56 far 0 100 0 - 7.2-8.7 Violated in 11 structures by 0.04 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 2.1-3.5 1727/1.8=70, 3.0/1736=64...(18) HA ILE 67 - HG3 GLU 56 far 0 94 0 - 7.4-8.9 HA TRP 48 - HG3 GLU 56 far 0 65 0 - 9.5-12.3 Violated in 2 structures by 0.01 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 2.5-2.8 3.0=80, 1729/1.8=63...(15) HB ILE 67 - HG3 GLU 56 far 0 91 0 - 8.9-10.5 Violated in 5 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (2.38, 1.90, 37.44 ppm; 2.78 A): 1 out of 2 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 - 9.2-10.6 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): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HG3 GLU 56 OK 100 100 100 100 4.9-5.1 6738/3.0=86...(8) H LYS 58 - HG3 GLU 56 far 0 73 0 - 6.0-7.1 HZ3 TRP 48 - HG3 GLU 56 far 0 59 0 - 7.2-10.3 H ILE 61 - HG3 GLU 56 far 0 100 0 - 7.8-9.9 Violated in 20 structures by 0.32 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 55 73 100 75 3.4-3.5 3.6=57, 6745/2.1=36, ~1754=8 H ILE 61 - HA ALA 62 far 0 48 0 - 5.1-5.5 H ILE 61 - HA ALA 57 far 0 100 0 - 7.4-8.1 HD2 HIS 7 - HA ALA 62 far 0 38 0 - 7.6-14.5 H LYS 58 - HA ALA 62 far 0 29 0 - 8.8-9.6 H ALA 57 - HA ALA 62 far 0 48 0 - 9.7-10.9 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 - 6.2-7.1 HG3 LYS 58 - HA ALA 62 far 0 36 0 - 8.6-10.6 QB ALA 57 - HA ALA 62 far 0 48 0 - 9.8-10.8 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 94 100 100 94 3.4-3.5 6744=84, 6745/2.1=57, ~1754=10 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 - 7.4-8.1 H LYS 58 - HA ALA 62 far 0 48 0 - 8.8-9.6 H ALA 57 - HA ALA 62 far 0 29 0 - 9.7-10.9 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 2.7-3.2 1622=90, 6730/6740=41...(9) Violated in 7 structures by 0.04 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...(13) H LYS 58 + QB ALA 57 OK 58 73 100 79 2.6-3.0 6745=38, 6744/2.1=25...(11) H ILE 61 - QB ALA 57 far 0 100 0 - 6.7-7.3 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 - 9.8-10.8 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 95 100 100 95 2.6-3.0 6745=69, 6744/2.1=42...(12) H ALA 57 + QB ALA 57 OK 71 73 100 96 2.0-2.1 2.9=81, 6730/1744=21...(12) H ILE 61 - QB ALA 57 far 0 61 0 - 6.7-7.3 QD PHE 10 - QB ALA 57 far 0 73 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (7.01, 4.11, 53.53 ppm; 3.72 A): 2 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 27 61 50 88 4.4-5.0 9618/3.0=32, 5.0/9546=27...(12) H ALA 57 - HA LYS 58 far 0 73 0 - 5.0-5.2 QD PHE 10 - HA LYS 58 far 0 73 0 - 8.9-10.0 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 2.4-3.0 3.0=100 QG2 ILE 61 - HA LYS 58 far 0 98 0 - 5.8-6.5 QD2 LEU 55 - HA LYS 58 far 0 92 0 - 6.3-6.9 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 - 7.5-8.6 HB2 ARG 66 - HA LYS 58 far 0 65 0 - 8.7-10.3 QB ALA 62 - HA LYS 58 far 0 88 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (1.28, 4.11, 53.53 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 58 + HA LYS 58 OK 100 100 100 100 2.4-3.2 4.0=89, 3.0/1755=59...(26) HB ILE 61 - HA LYS 58 poor 20 99 20 - 4.7-6.4 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 3 assignments used, quality = 1.00: * HG3 LYS 58 + HA LYS 58 OK 100 100 100 100 3.1-4.0 4.0=67, 1.8/1753=63...(23) QB ALA 57 + HA LYS 58 OK 81 85 100 95 3.7-3.9 4.4=52, 6750/3.0=48...(12) HB2 LEU 36 - HA LYS 58 far 0 99 0 - 9.0-10.5 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 2.3-4.3 1805=88, 1807/3.0=82...(25) HB2 LEU 55 - HA LYS 58 far 0 95 0 - 7.0-8.0 HB2 ARG 66 - HA LYS 58 far 0 73 0 - 8.7-10.3 Violated in 13 structures by 0.13 A. Peak 1756 from cnoeabs.peaks (1.36, 4.11, 53.53 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 58 + HA LYS 58 OK 100 100 100 100 3.6-4.7 1816=85, 1.8/1755=78...(26) QB ALA 3 - HA LYS 58 far 0 87 0 - 5.5-22.9 Violated in 16 structures by 0.46 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 2.8-3.7 3.7=100 H ILE 61 + HB2 LYS 58 OK 59 61 100 97 2.3-3.7 9618/1.8=56, 5.0/9547=46...(13) H ALA 57 + HB2 LYS 58 OK 22 73 30 98 4.9-6.2 4.5/6747=61, 9539/3.0=44...(15) QD PHE 10 - HB2 LYS 58 far 0 73 0 - 6.6-8.1 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 4 assignments used, quality = 1.00: * HA LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 8 - HB2 LYS 58 far 0 85 0 - 8.3-10.1 HA ASP 53 - HB2 LYS 58 far 0 100 0 - 8.9-10.4 HA VAL 6 - HB2 LYS 58 far 0 99 0 - 9.5-16.4 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 - 6.0-9.4 HG LEU 36 - HB2 LYS 58 far 0 98 0 - 6.4-7.3 QB ALA 62 - HB2 LYS 58 far 0 88 0 - 6.9-8.2 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 2.5-2.9 3.0=100 HB ILE 61 + HB2 LYS 58 OK 94 99 95 100 1.9-5.3 3.2/9547=60, ~9548=42...(28) HG2 ARG 66 - HB2 LYS 58 far 0 99 0 - 8.3-11.2 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 2.2-2.3 3.0=100 QB ALA 57 + HB2 LYS 58 OK 46 85 55 99 5.0-5.3 9543/3.0=69, 3.7/6747=68...(15) HB2 LEU 36 - HB2 LYS 58 far 0 99 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (1.62, 0.35, 29.76 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HB2 LYS 58 OK 100 100 100 100 3.6-3.8 3.6=100 HB2 LEU 55 - HB2 LYS 58 far 9 95 10 - 5.7-7.4 HB2 ARG 66 - HB2 LYS 58 far 0 73 0 - 6.0-9.4 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 2 assignments used, quality = 1.00: * HD3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 3.1-3.8 3.6=100 QB ALA 3 - HB2 LYS 58 far 4 87 5 - 5.6-21.1 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 10 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 95 3.0-3.8 9618=60, 5.0/9548=36...(12) H ALA 57 + HB3 LYS 58 OK 49 73 70 96 4.6-6.0 4.5/6748=49, 9539/3.0=35...(17) HE21 GLN 81 + HB3 LYS 84 OK 29 44 100 65 2.3-4.2 10979/1.8=21, ~10978=17...(9) QD PHE 10 - HB2 ARG 66 far 0 40 0 - 5.8-6.8 H ALA 57 - HB2 ARG 66 far 0 40 0 - 6.5-7.6 H LYS 58 - HB2 ARG 66 far 0 64 0 - 6.5-7.7 QD PHE 10 - HB3 LYS 58 far 0 73 0 - 6.5-7.7 H ILE 61 - HB2 ARG 66 far 0 32 0 - 6.7-8.4 QE PHE 99 - HG13 ILE 77 far 0 32 0 - 6.9-8.2 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 5 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 - 7.0-8.8 HA ASP 53 - HB3 LYS 58 far 0 100 0 - 8.5-10.3 HB THR 8 - HB3 LYS 58 far 0 85 0 - 8.7-10.0 HA LYS 58 - HB2 ARG 66 far 0 64 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (0.35, 1.55, 29.76 ppm; 3.50 A): 4 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 67 98 70 98 3.7-5.0 1921/8377=41...(30) QG2 ILE 61 + HB2 ARG 66 OK 59 60 100 98 2.0-3.6 8369/2.9=49, 9624/3.0=44...(20) QD2 LEU 55 + HB2 ARG 66 OK 29 54 55 98 3.4-4.9 9496/3.0=22, 3.1/1777=18...(41) QD2 LEU 55 - HB3 LYS 58 far 14 92 15 - 4.3-5.5 HB2 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.0-9.4 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): 3 out of 9 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 2.3-4.1 6800/9618=55...(25) HG2 ARG 66 + HB2 ARG 66 OK 62 62 100 100 2.4-3.0 2.9=100 HB ILE 61 - HB2 ARG 66 poor 16 63 25 - 4.0-6.3 HG2 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.6-9.6 HG12 ILE 67 - HB2 ARG 66 far 0 39 0 - 6.7-7.1 HD2 LYS 52 - HB2 ARG 66 far 0 34 0 - 8.1-10.4 HG2 ARG 66 - HB3 LYS 58 far 0 99 0 - 8.5-10.8 HB2 LYS 13 - HG13 ILE 77 far 0 45 0 - 9.6-11.2 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 2.5-2.9 3.0=100 QB ALA 57 + HB3 LYS 58 OK 71 85 85 98 4.6-5.2 3.7/6748=70, 9543/3.0=68...(13) HB ILE 77 + HG13 ILE 77 OK 63 63 100 100 2.5-2.7 3.0=100 HG LEU 70 + HB2 ARG 66 OK 23 31 80 93 3.7-5.7 ~9712=27, ~9710=26...(15) QB ALA 47 + HG13 ILE 77 OK 22 31 90 80 4.4-5.2 8304/2.1=53, 2448/1.8=30...(4) HG3 LYS 58 - HB2 ARG 66 far 0 64 0 - 5.6-10.0 HB3 LEU 51 - HB2 ARG 66 far 0 56 0 - 6.4-10.0 HB2 LEU 36 - HB3 LYS 58 far 0 99 0 - 7.4-8.5 QB ALA 57 - HB2 ARG 66 far 0 48 0 - 7.6-8.5 HB3 LEU 51 - HG13 ILE 77 far 0 55 0 - 7.7-9.3 HG2 PRO 43 - HB3 LYS 84 far 0 45 0 - 8.2-12.8 HB2 LEU 36 - HB2 ARG 66 far 0 63 0 - 9.3-10.4 QB ALA 45 - HG13 ILE 77 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1777 from cnoeabs.peaks (1.62, 1.55, 29.76 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.3-2.7 3.6=88, 6751/6748=49...(24) HB2 LEU 55 + HB2 ARG 66 OK 55 57 100 97 2.0-3.7 1666/1.8=20, ~1675=16...(45) HB2 LEU 55 - HB3 LYS 58 far 9 95 10 - 4.2-7.3 HG13 ILE 67 - HB2 ARG 66 far 0 51 0 - 5.0-5.7 HB2 LEU 70 - HB2 ARG 66 far 0 58 0 - 6.3-8.3 HB2 ARG 66 - HB3 LYS 58 far 0 73 0 - 6.4-8.5 HD2 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.6-9.4 HB2 LEU 70 - HG13 ILE 77 far 0 58 0 - 8.6-9.3 HB3 PRO 43 - HB3 LYS 84 far 0 41 0 - 9.3-12.6 HB3 PRO 43 - HG13 ILE 77 far 0 53 0 - 9.3-11.6 HB3 LYS 13 - HG13 ILE 77 far 0 52 0 - 9.9-11.8 HB2 GLN 50 - HG13 ILE 77 far 0 63 0 - 9.9-12.6 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 2.3-2.7 3.6=100 HD3 LYS 84 + HB3 LYS 84 OK 47 47 100 100 2.3-4.2 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 45 45 100 100 2.2-2.9 3.0=100 HB3 LYS 52 - HB2 ARG 66 poor 19 37 50 - 4.5-8.6 HG LEU 83 - HB3 LYS 84 far 0 47 0 - 5.8-7.0 HD3 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.4-9.1 QB ALA 3 - HB3 LYS 58 far 0 87 0 - 6.8-21.7 QB ALA 64 - HB2 ARG 66 far 0 59 0 - 6.8-7.8 HB2 LYS 88 - HB3 LYS 84 far 0 32 0 - 7.2-9.3 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 6749=73, 6748/3.0=68...(22) H ALA 57 + HG2 LYS 58 OK 21 73 30 96 3.4-5.1 2.9/9543=65, 9539=40...(15) H ILE 61 - HG2 LYS 58 far 0 61 0 - 4.9-6.2 QD PHE 10 - HG2 LYS 58 far 0 73 0 - 6.9-8.8 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 2.4-3.2 4.0=100 HA ASP 53 - HG2 LYS 58 far 0 100 0 - 7.4-9.5 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 2.5-2.9 3.0=100 QD2 LEU 55 + HG2 LYS 58 OK 27 92 30 97 3.7-5.7 1839/1841=44...(21) QG2 ILE 61 - HG2 LYS 58 poor 20 98 20 - 4.5-6.3 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 - 5.0-6.4 HB2 ARG 66 - HG2 LYS 58 far 0 65 0 - 6.6-9.6 QB ALA 62 - HG2 LYS 58 far 0 88 0 - 8.6-10.1 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 4 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 75 85 100 88 3.1-3.6 9543=56, 3.7/6749=22...(13) HB2 LEU 36 - HG2 LYS 58 far 0 99 0 - 7.1-8.5 HB3 LEU 51 - HG2 LYS 58 far 0 94 0 - 9.5-12.9 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 2.4-2.6 3.0=100 HB2 LEU 55 - HG2 LYS 58 far 0 95 0 - 5.1-7.5 HB2 ARG 66 - HG2 LYS 58 far 0 73 0 - 6.6-9.6 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 3 assignments used, quality = 1.00: * HD3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 3 - HG2 LYS 58 far 0 87 0 - 7.0-22.9 HB3 LYS 52 - HG2 LYS 58 far 0 70 0 - 9.5-12.5 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 2.1-3.4 1830=100, 1.8/1841=81...(18) 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 2.1-3.8 3.9=100 HB2 TRP 60 - HG2 LYS 58 far 0 61 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (7.01, 1.47, 23.86 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.7-4.1 6748/3.0=77, 6747/3.0=73...(20) H ILE 61 - HG3 LYS 58 poor 19 61 35 87 4.4-5.8 9618/3.0=38, 5.0/9550=34...(9) H ALA 57 - HG3 LYS 58 far 7 73 10 - 4.3-6.2 QD PHE 10 - HG3 LYS 58 far 0 73 0 - 5.5-7.8 HE21 GLN 81 - HG2 PRO 43 far 0 84 0 - 7.0-11.5 Violated in 4 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 - 7.9-10.3 HB THR 8 - HG3 LYS 58 far 0 85 0 - 9.0-10.7 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 2.2-2.3 3.0=100 QG2 ILE 61 + HG3 LYS 58 OK 29 98 30 100 3.8-6.0 1921/9550=49, ~9549=31...(36) QD2 LEU 55 + HG3 LYS 58 OK 27 92 30 98 3.1-5.4 1839/3.9=45...(19) Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (1.55, 1.47, 23.86 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.5-2.9 3.0=100 HG LEU 36 - HG3 LYS 58 far 15 98 15 - 4.1-5.8 HG2 ARG 44 - HG2 PRO 43 poor 10 79 35 36 4.0-7.4 4.0/9251=16, 5.1/6527=13...(5) HG3 ARG 44 - HG2 PRO 43 far 0 81 0 - 4.3-7.1 HB2 ARG 66 - HG3 LYS 58 far 0 65 0 - 5.6-10.0 QB ALA 62 - HG3 LYS 58 far 0 88 0 - 7.9-9.5 HB3 LYS 84 - HG2 PRO 43 far 0 55 0 - 8.2-12.8 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 93 3.2-6.7 3.2/9550=26, ~9549=18...(30) HG2 ARG 66 - HG3 LYS 58 far 0 99 0 - 7.8-12.0 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 3.0-3.0 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 0 95 0 - 4.8-7.7 HB2 ARG 44 - HG2 PRO 43 far 0 90 0 - 5.3-6.4 HB2 ARG 66 - HG3 LYS 58 far 0 73 0 - 5.6-10.0 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 5 assignments used, quality = 1.00: * HD3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 LYS 84 - HG2 PRO 43 far 0 88 0 - 6.3-13.3 QB ALA 3 - HG3 LYS 58 far 0 87 0 - 6.6-21.5 HG3 LYS 84 - HG2 PRO 43 far 0 85 0 - 7.9-12.7 HB3 LYS 52 - HG3 LYS 58 far 0 70 0 - 9.7-13.0 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 2.4-3.4 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 2.9-3.8 3.9=100 HD2 ARG 44 - HG2 PRO 43 far 8 55 15 - 4.5-7.8 HD3 ARG 44 - HG2 PRO 43 far 6 57 10 - 3.4-8.6 HB2 TRP 60 - HG3 LYS 58 far 0 61 0 - 6.0-7.6 HB3 PHE 41 - HG2 PRO 43 far 0 73 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (7.01, 1.62, 28.83 ppm; 4.58 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.0-4.1 6751=100, 6748/1807=94...(23) H ALA 57 + HD2 LYS 58 OK 65 73 90 98 3.0-6.3 4.5/6751=57, 9539/3.0=44...(17) H ILE 61 - HD2 LYS 58 far 9 61 15 - 5.3-6.3 QD PHE 10 - HD2 LYS 58 far 0 73 0 - 6.1-8.3 QD PHE 10 - HG13 ILE 67 far 0 55 0 - 8.8-9.2 H ALA 57 - HB2 GLN 50 far 0 68 0 - 9.6-11.2 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 5 assignments used, quality = 1.00: * HA LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.3-4.3 1755=100, 3.0/1807=86...(25) HA ASP 53 - HD2 LYS 58 far 0 100 0 - 7.1-9.9 HA ASP 53 - HB2 GLN 50 far 0 97 0 - 7.4-8.7 HA VAL 6 - HD2 LYS 31 far 0 96 0 - 9.6-17.8 HA VAL 6 - HD3 LYS 31 far 0 96 0 - 9.8-17.6 Violated in 7 structures by 0.05 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 3.6-3.8 3.6=100 QD2 LEU 55 + HD2 LYS 58 OK 64 92 70 99 3.0-5.5 1839/3.0=51...(25) QG2 ILE 61 + HD2 LYS 58 OK 24 98 25 99 4.4-6.4 1921/9396=55, ~10768=32...(29) QG2 ILE 61 - HG13 ILE 67 far 0 79 0 - 5.7-6.5 QD2 LEU 55 - HB2 GLN 50 far 0 87 0 - 7.2-8.2 QD2 LEU 55 - HG13 ILE 67 far 0 72 0 - 7.6-9.2 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 13 assignments used, quality = 0.92: * HB3 LYS 58 + HD2 LYS 58 OK 92 100 100 92 2.3-2.7 3.6=33, 6748/6751=24...(20) HG LEU 36 - HD2 LYS 58 far 0 98 0 - 4.3-5.7 HB2 ARG 66 - HG13 ILE 67 far 0 49 0 - 5.0-5.7 QB ALA 62 - HG13 ILE 67 far 0 69 0 - 6.0-6.3 HB2 ARG 66 - HD2 LYS 58 far 0 65 0 - 6.6-9.4 QB ALA 73 - HB2 GLN 50 far 0 75 0 - 7.6-9.4 HG2 ARG 44 - HB2 GLN 50 far 0 87 0 - 8.4-13.5 QB ALA 62 - HD2 LYS 58 far 0 88 0 - 8.5-9.9 HG3 ARG 44 - HB2 GLN 50 far 0 89 0 - 9.0-13.6 QB ALA 73 - HG13 ILE 67 far 0 61 0 - 9.1-10.2 HG LEU 36 - HB2 GLN 50 far 0 93 0 - 9.5-11.5 HG LEU 109 - HD2 LYS 31 far 0 90 0 - 9.6-35.4 HG13 ILE 77 - HB2 GLN 50 far 0 87 0 - 9.9-12.6 Violated in 9 structures by 0.04 A. Peak 1808 from cnoeabs.peaks (1.28, 1.62, 28.83 ppm; 2.81 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.4-2.6 3.0=87, 1.8/1809=59...(21) HG2 ARG 66 + HG13 ILE 67 OK 61 81 85 88 2.3-4.5 11166/2.1=47, ~8428=26...(14) 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 0 99 0 - 4.2-6.0 HB ILE 61 - HG13 ILE 67 far 0 82 0 - 7.5-9.4 HD2 LYS 52 - HB2 GLN 50 far 0 58 0 - 7.7-8.8 HG2 ARG 66 - HD2 LYS 58 far 0 99 0 - 8.7-11.9 HG12 ILE 28 - HD3 LYS 31 far 0 95 0 - 9.0-15.4 HD2 LYS 52 - HG13 ILE 67 far 0 47 0 - 9.3-11.5 HG12 ILE 28 - HD2 LYS 31 far 0 95 0 - 9.7-15.2 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 = 0.98: * HG3 LYS 58 + HD2 LYS 58 OK 98 100 100 98 3.0-3.0 3.0=70, 1.8/1808=27...(19) QB ALA 57 + HD2 LYS 58 OK 20 85 35 69 2.8-4.8 9543/3.0=27, 3.7/6751=22...(11) QB ALA 47 - HB2 GLN 50 far 0 55 0 - 4.0-6.1 QB ALA 45 - HB2 GLN 50 far 0 97 0 - 4.5-5.9 HB3 LEU 51 - HB2 GLN 50 far 0 89 0 - 4.6-6.6 HG LEU 70 - HG13 ILE 67 far 0 44 0 - 4.8-6.9 HB2 LEU 36 - HD2 LYS 58 far 0 99 0 - 6.7-7.8 QB ALA 57 - HB2 GLN 50 far 0 80 0 - 8.1-9.9 HB3 LEU 51 - HD2 LYS 58 far 0 94 0 - 9.0-13.0 HB3 LEU 51 - HG13 ILE 67 far 0 75 0 - 9.2-12.9 HG LEU 70 - HD2 LYS 58 far 0 59 0 - 9.5-13.4 HG LEU 70 - HB2 GLN 50 far 0 55 0 - 10.0-11.4 Violated in 19 structures by 0.25 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): 3 out of 10 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 + HD3 LYS 31 OK 95 96 100 98 2.2-2.9 3.0=61, 873/1.8=29...(36) HG3 LYS 31 + HD2 LYS 31 OK 94 96 100 98 2.2-2.9 3.0=61, 874/1.8=29...(34) QB ALA 64 - HG13 ILE 67 far 0 78 0 - 4.4-5.4 HB3 LYS 52 - HG13 ILE 67 far 0 52 0 - 6.6-11.2 HB3 LYS 52 - HB2 GLN 50 far 0 64 0 - 7.0-9.3 QB ALA 3 - HD2 LYS 31 far 0 82 0 - 7.7-22.0 QB ALA 3 - HD2 LYS 58 far 0 87 0 - 8.4-23.2 QB ALA 3 - HD3 LYS 31 far 0 82 0 - 8.8-21.9 HB3 LYS 52 - HD2 LYS 58 far 0 70 0 - 9.3-13.0 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 - 9.6-12.9 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 7 assignments used, quality = 1.00: * HE3 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASN 68 - HG13 ILE 67 far 0 84 0 - 6.0-6.3 HB2 TRP 60 - HD2 LYS 58 far 0 61 0 - 6.4-8.5 HB2 ASN 68 - HG13 ILE 67 far 0 84 0 - 7.0-7.4 HB3 PHE 41 - HB2 GLN 50 far 0 81 0 - 8.0-9.6 HE3 LYS 58 - HB2 GLN 50 far 0 97 0 - 9.1-11.3 HB3 HIS 7 - HD2 LYS 31 far 0 55 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1815 from cnoeabs.peaks (7.01, 1.36, 28.83 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 58 + HD3 LYS 58 OK 100 100 100 100 3.1-4.5 6752=100, 6751/1.8=90...(20) H ALA 57 + HD3 LYS 58 OK 25 73 35 97 4.3-6.5 4.5/6752=48, 9539/3.0=39...(16) H ILE 61 - HD3 LYS 58 poor 12 61 20 - 4.9-5.8 QD PHE 10 - HD3 LYS 58 far 11 73 15 - 5.1-7.0 Violated in 6 structures by 0.02 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 3.6-4.7 1756=100, 1755/1.8=85...(26) HA ASP 53 - HD3 LYS 58 far 0 100 0 - 8.1-10.3 HB THR 8 - HD3 LYS 58 far 0 85 0 - 8.7-10.1 Violated in 15 structures by 0.28 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 3.1-3.8 3.6=99 QD2 LEU 55 + HD3 LYS 58 OK 73 92 80 99 2.9-4.9 8250/10873=49...(22) QG2 ILE 61 + HD3 LYS 58 OK 57 98 60 97 4.0-6.2 1921/9551=54, ~9396=29...(23) Violated in 0 structures by 0.00 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 2.3-2.7 1807/1.8=94, 3.6=89...(29) HG LEU 36 + HD3 LYS 58 OK 78 98 80 100 3.5-4.5 2.1/10873=76...(18) HB2 ARG 66 - HD3 LYS 58 far 0 65 0 - 6.4-9.1 QB ALA 62 - HD3 LYS 58 far 0 88 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 1819 from cnoeabs.peaks (1.28, 1.36, 28.83 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 61 - HD3 LYS 58 far 10 99 10 - 3.7-5.7 HG2 ARG 66 - HD3 LYS 58 far 0 99 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.47, 1.36, 28.83 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.3-2.5 3.0=100 QB ALA 57 - HD3 LYS 58 far 0 85 0 - 4.3-5.7 HB2 LEU 36 - HD3 LYS 58 far 0 99 0 - 5.4-6.3 HB3 LEU 51 - HD3 LYS 58 far 0 94 0 - 9.5-12.8 HG LEU 70 - HD3 LYS 58 far 0 59 0 - 9.9-12.5 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 0 95 0 - 3.8-7.7 HB2 ARG 66 - HD3 LYS 58 far 0 73 0 - 6.4-9.1 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 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (7.01, 2.86, 42.32 ppm; 5.37 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 58 + HE2 LYS 58 OK 100 100 100 100 3.5-5.2 6753=100, 6751/3.0=94...(17) H ALA 57 + HE2 LYS 58 OK 47 73 65 98 4.5-6.8 4.5/6753=58...(13) QD PHE 10 - HE2 LYS 58 far 11 73 15 - 6.1-7.7 H ILE 61 - HE2 LYS 58 far 0 61 0 - 6.8-7.8 QE PHE 99 - HE2 LYS 88 far 0 31 0 - 7.4-12.4 QE PHE 99 - HE3 LYS 88 far 0 28 0 - 7.6-11.4 HE21 GLN 81 - HE2 LYS 88 far 0 55 0 - 9.8-14.7 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 = 0.98: QD2 LEU 55 + HE2 LYS 58 OK 91 92 100 99 3.2-4.3 1839/1.8=70, 9499=49...(20) * HB2 LYS 58 + HE2 LYS 58 OK 75 100 75 100 4.4-5.2 3.0/1830=65, 3.0/1831=57...(19) QG2 ILE 61 - HE2 LYS 58 far 0 98 0 - 5.8-6.7 Violated in 6 structures by 0.03 A. Peak 1829 from cnoeabs.peaks (1.55, 2.86, 42.32 ppm; 3.22 A): 5 out of 12 assignments used, quality = 1.00: HG LEU 36 + HE2 LYS 58 OK 97 98 100 100 2.8-3.9 2.1/8243=52, 1840/1.8=41...(16) HD2 LYS 88 + HE2 LYS 88 OK 38 38 100 100 2.2-3.0 3.0=100 HD3 LYS 88 + HE2 LYS 88 OK 38 38 100 100 2.2-3.0 3.0=100 HD3 LYS 88 + HE3 LYS 88 OK 35 35 100 100 2.2-3.0 3.0=100 HD2 LYS 88 + HE3 LYS 88 OK 35 35 100 100 2.3-3.0 3.0=100 HB3 LEU 83 - HE2 LYS 88 far 3 61 5 - 4.1-8.4 ! HB3 LYS 58 - HE2 LYS 58 far 0 100 0 - 4.3-4.6 HB3 LEU 83 - HE3 LYS 88 far 0 57 0 - 4.5-8.4 HB2 ARG 66 - HE2 LYS 58 far 0 65 0 - 7.8-9.6 HB3 LYS 84 - HE2 LYS 88 far 0 34 0 - 8.7-12.0 HB3 LYS 84 - HE3 LYS 88 far 0 32 0 - 9.8-11.7 QB ALA 62 - HE2 LYS 58 far 0 88 0 - 9.9-10.7 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 6 assignments used, quality = 1.00: * HG2 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.1-3.4 1790=70, 1841/1.8=67...(18) HB ILE 61 - HE2 LYS 58 far 0 99 0 - 5.7-8.0 HB3 LYS 98 - HE2 LYS 88 far 0 41 0 - 7.4-13.3 HB3 LYS 98 - HE3 LYS 88 far 0 39 0 - 8.3-12.0 QB ALA 93 - HE3 LYS 88 far 0 36 0 - 9.1-13.8 QB ALA 93 - HE2 LYS 88 far 0 39 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (1.47, 2.86, 42.32 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.4-3.4 1.8/1830=68, 3.9=62...(21) QB ALA 57 - HE2 LYS 58 poor 17 85 25 81 3.7-5.4 9543/1830=39...(12) HB2 LEU 36 - HE2 LYS 58 far 0 99 0 - 5.0-6.5 HB3 LEU 51 - HE2 LYS 58 far 0 94 0 - 9.3-11.8 Violated in 1 structures by 0.00 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 0 95 0 - 5.7-7.5 HB2 ARG 66 - HE2 LYS 58 far 0 73 0 - 7.8-9.6 HB2 GLN 50 - HE2 LYS 58 far 0 100 0 - 9.6-12.9 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 10 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 + HE3 LYS 88 OK 28 37 75 100 2.4-4.5 4.8=30, 3437/3.8=26...(40) HB2 LYS 88 + HE2 LYS 88 OK 24 40 60 99 2.1-4.9 4.8=30, 3437/3.8=26...(40) HG LEU 83 - HE3 LYS 88 far 0 55 0 - 4.7-7.5 HG LEU 83 - HE2 LYS 88 far 0 59 0 - 4.7-7.9 HG3 LYS 84 - HE2 LYS 88 far 0 56 0 - 8.2-13.5 HD3 LYS 84 - HE2 LYS 88 far 0 59 0 - 8.8-14.4 HG3 LYS 84 - HE3 LYS 88 far 0 53 0 - 9.0-13.4 QB ALA 3 - HE2 LYS 58 far 0 87 0 - 9.2-22.9 HD3 LYS 84 - HE3 LYS 88 far 0 55 0 - 9.5-14.4 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 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (7.01, 3.00, 42.32 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 58 + HE3 LYS 58 OK 100 100 100 100 3.3-5.5 6751/3.0=89, 6752/3.0=87...(16) H ALA 57 + HE3 LYS 58 OK 50 73 75 91 4.3-7.0 9539/1841=46...(10) QD PHE 10 - HE3 LYS 58 poor 15 73 20 - 5.4-7.5 H ILE 61 - HE3 LYS 58 far 0 61 0 - 6.9-8.2 Violated in 2 structures by 0.02 A. Peak 1839 from cnoeabs.peaks (0.35, 3.00, 42.32 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.91: QD2 LEU 55 + HE3 LYS 58 OK 91 92 100 99 2.7-4.2 8250/8242=54...(20) ! HB2 LYS 58 - HE3 LYS 58 far 10 100 10 - 4.5-5.4 QG2 ILE 61 - HE3 LYS 58 far 0 98 0 - 5.7-6.9 Violated in 4 structures by 0.04 A. Peak 1840 from cnoeabs.peaks (1.55, 3.00, 42.32 ppm; 3.48 A): 3 out of 8 assignments used, quality = 0.99: HG LEU 36 + HE3 LYS 58 OK 97 98 100 100 2.2-4.0 2.1/8242=68, 2.1/9554=56...(15) HG2 ARG 44 + HB3 PHE 41 OK 31 66 50 93 2.5-6.7 10903=40, 2.9/10902=36...(11) HG3 ARG 44 + HB3 PHE 41 OK 22 68 35 93 2.4-6.2 2.9/10902=36...(11) ! HB3 LYS 58 - HE3 LYS 58 far 0 100 0 - 4.4-4.6 HG LEU 109 - HB3 PHE 41 far 0 68 0 - 7.3-31.7 HB2 ARG 66 - HE3 LYS 58 far 0 65 0 - 7.6-9.2 HB3 LEU 109 - HB3 PHE 41 far 0 78 0 - 8.4-34.0 QB ALA 62 - HE3 LYS 58 far 0 88 0 - 9.6-10.6 Violated in 2 structures by 0.02 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 2.1-3.8 3.9=79, 1830/1.8=78...(18) HB ILE 61 - HE3 LYS 58 far 0 99 0 - 6.1-7.8 HG2 ARG 66 - HE3 LYS 58 far 0 99 0 - 9.8-12.1 Violated in 10 structures by 0.03 A. Peak 1842 from cnoeabs.peaks (1.47, 3.00, 42.32 ppm; 3.44 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.9-3.8 3.9=67, 1.8/1841=66...(22) QB ALA 45 + HB3 PHE 41 OK 41 78 90 59 2.7-4.4 8293/10899=29...(5) QB ALA 57 + HE3 LYS 58 OK 27 85 40 78 3.3-5.7 9543/1841=39...(11) HB2 LEU 36 - HE3 LYS 58 far 0 99 0 - 4.6-6.6 QB ALA 47 - HB3 PHE 41 far 0 39 0 - 4.8-6.3 HG2 PRO 43 - HB3 PHE 41 far 0 72 0 - 7.1-9.7 HB3 LEU 51 - HE3 LYS 58 far 0 94 0 - 8.6-11.4 HB2 LEU 109 - HB3 PHE 41 far 0 74 0 - 9.2-33.6 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 2.3-2.9 3.0=100 HB2 ARG 44 + HB3 PHE 41 OK 64 78 90 91 1.9-4.9 1.8/10902=38, 10899=33...(11) HB2 LEU 55 - HE3 LYS 58 far 0 95 0 - 5.0-7.7 HB2 ARG 66 - HE3 LYS 58 far 0 73 0 - 7.6-9.2 HB3 PRO 43 - HB3 PHE 41 far 0 66 0 - 8.0-9.9 HB2 GLN 50 - HB3 PHE 41 far 0 77 0 - 8.0-9.6 HB2 GLN 50 - HE3 LYS 58 far 0 100 0 - 9.1-11.3 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 4 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 - 8.0-10.1 QB ALA 3 - HE3 LYS 58 far 0 87 0 - 9.6-23.7 HB3 LYS 52 - HE3 LYS 58 far 0 70 0 - 9.9-12.3 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 6 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 - HB2 HIS 59 far 0 88 0 - 8.4-10.1 HA ALA 62 - HB3 HIS 59 far 0 88 0 - 8.4-10.0 HB THR 5 - HB2 HIS 59 far 0 92 0 - 9.6-19.3 HB THR 5 - HB3 HIS 59 far 0 92 0 - 9.7-18.9 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 2.8-4.0 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 6 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 - HB2 HIS 59 far 0 88 0 - 8.4-10.1 HA ALA 62 - HB3 HIS 59 far 0 88 0 - 8.4-10.0 HB THR 5 - HB2 HIS 59 far 0 92 0 - 9.6-19.3 HB THR 5 - HB3 HIS 59 far 0 92 0 - 9.7-18.9 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 2.8-4.0 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 HH2 TRP 80 - HA GLN 89 far 0 75 0 - 5.8-11.8 HZ PHE 104 - HA GLN 89 far 0 63 0 - 9.9-14.2 H ASP 65 - HA TRP 60 far 0 100 0 - 9.9-10.4 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 3 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 - 9.0-10.9 HE3 LYS 58 - HA TRP 60 far 0 65 0 - 9.7-10.5 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 - 8.9-9.6 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 4.2-4.5 6783/3.0=74, 4.5=73...(10) HZ3 TRP 80 - HA GLN 89 far 3 62 5 - 4.3-12.4 HZ3 TRP 60 - HA TRP 60 far 0 84 0 - 6.5-6.9 HE21 GLN 27 - HA TRP 60 far 0 92 0 - 8.3-11.7 QD PHE 104 - HA GLN 89 far 0 62 0 - 8.8-13.7 HD21 ASN 85 - HA GLN 89 far 0 68 0 - 9.7-12.6 Violated in 20 structures by 0.27 A. Peak 1874 from cnoeabs.peaks (7.30, 4.51, 55.39 ppm; 3.85 A): 1 out of 8 assignments used, quality = 0.97: * HE3 TRP 60 + HA TRP 60 OK 97 100 100 97 4.1-4.5 1884/1871=62...(7) QE PHE 79 - HA GLN 89 far 0 75 0 - 5.3-7.8 HE3 TRP 80 - HA GLN 89 far 0 76 0 - 5.6-11.4 HZ PHE 10 - HA TRP 60 far 0 92 0 - 6.1-7.1 HE22 GLN 86 - HA GLN 89 far 0 54 0 - 6.7-8.9 H ASN 20 - HA GLN 89 far 0 72 0 - 7.6-11.8 QE PHE 104 - HA GLN 89 far 0 72 0 - 8.4-12.7 HE22 GLN 81 - HA GLN 89 far 0 47 0 - 9.0-13.2 Violated in 20 structures by 0.51 A. Peak 1878 from cnoeabs.peaks (6.97, 4.51, 55.39 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 61 + HA TRP 60 OK 100 100 100 100 3.2-3.4 3.6=100 HE22 GLN 19 - HA GLN 89 far 0 42 0 - 5.7-13.2 H LYS 58 - HA TRP 60 far 0 61 0 - 7.7-8.0 HD2 HIS 7 - HA TRP 60 far 0 96 0 - 9.8-14.2 H ALA 57 - HA TRP 60 far 0 100 0 - 9.9-10.3 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 2.9-3.2 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 - 6.1-18.8 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 1 assignment used, quality = 1.00: * HB3 TRP 60 + HB2 TRP 60 OK 100 100 100 100 1.8-1.8 1.8=100 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, 1893/1.8=73...(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 - 6.8-10.4 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 4.0-4.2 4.2=85, 1894/1.8=74...(8) HZ PHE 10 - HB2 TRP 60 far 0 92 0 - 6.6-7.5 Violated in 20 structures by 0.15 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 - 7.8-8.2 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 3.6-3.7 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 - 7.1-17.5 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 - 8.7-10.0 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): 1 out of 3 assignments used, quality = 0.99: * HD1 TRP 60 + HB3 TRP 60 OK 99 100 100 99 3.8-3.9 3.9=99 HZ3 TRP 60 - HB3 TRP 60 far 0 84 0 - 4.9-5.0 HE21 GLN 27 - HB3 TRP 60 far 0 92 0 - 5.9-9.3 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...(7) HZ PHE 10 - HB3 TRP 60 far 0 92 0 - 5.1-6.2 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 3 assignments used, quality = 1.00: * H ILE 61 + HB3 TRP 60 OK 100 100 100 100 4.1-4.3 4.3=100 H LYS 58 - HB3 TRP 60 far 0 61 0 - 8.3-8.5 HD2 HIS 7 - HB3 TRP 60 far 0 96 0 - 9.0-13.5 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 - 6.3-7.3 HD2 HIS 7 - HA ILE 61 far 0 96 0 - 7.9-12.7 H ALA 57 - HA ILE 61 far 0 100 0 - 7.9-9.3 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 LYS 58 - HA ILE 61 far 0 99 0 - 6.0-7.7 HG2 ARG 66 - HA ILE 61 far 0 94 0 - 7.2-8.9 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 2.1-2.8 1916=96, 6810/6808=54...(24) HB2 LYS 58 - HA ILE 61 poor 20 98 20 - 3.9-5.3 QD2 LEU 55 - HA ILE 61 far 0 100 0 - 5.4-6.7 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 2.9-3.6 3.8=70, 2.1/1905=64...(24) HG13 ILE 61 + HA ILE 61 OK 100 100 100 100 2.0-3.9 3.8=70, 2.1/1905=64...(24) 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...(23) HG12 ILE 61 + HA ILE 61 OK 100 100 100 100 2.9-3.6 3.8=70, 2.1/1905=64...(23) 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 1.8-3.5 1940=81, 1921/1902=62...(19) Violated in 4 structures by 0.01 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...(17) 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 2.2-2.8 6800=100, 6804/1913=56...(14) H LYS 58 + HB ILE 61 OK 27 61 55 81 3.8-5.4 9545/3.2=26, 6749=17...(12) H ALA 57 - HB ILE 61 far 0 100 0 - 5.2-6.9 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 50 98 55 94 1.9-5.3 9547/3.2=28...(27) QD2 LEU 55 - HB ILE 61 far 0 100 0 - 4.4-5.7 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 2.3-2.9 3.0=100 HG13 ILE 61 + HB ILE 61 OK 100 100 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HG12 ILE 61 + HB ILE 61 OK 100 100 100 100 2.3-2.9 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 2.1-3.2 3.2=94, 1921/2.1=73...(20) Violated in 9 structures by 0.03 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 2.5-4.2 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): 1 out of 5 assignments used, quality = 1.00: * H ILE 61 + QG2 ILE 61 OK 100 100 100 100 3.4-3.8 6800/2.1=85, 4.0=80...(16) H LYS 58 - QG2 ILE 61 poor 18 61 35 85 4.5-5.5 9545/1921=33, ~9546=19...(15) H ALA 57 - QG2 ILE 61 far 0 100 0 - 4.9-6.7 HD2 HIS 7 - QG2 ILE 61 far 0 96 0 - 7.6-12.5 HE21 GLN 72 - QG2 ILE 61 far 0 96 0 - 9.6-12.5 Violated in 9 structures by 0.04 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 2.1-2.8 1902=100, 6808/6810=55...(24) HA VAL 69 - QG2 ILE 61 far 0 65 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (1.27, 0.34, 15.66 ppm; 2.93 A): 1 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 far 5 94 5 - 3.8-5.1 HG2 LYS 58 - QG2 ILE 61 far 0 99 0 - 4.5-6.3 HG12 ILE 67 - QG2 ILE 61 far 0 85 0 - 7.0-8.0 HG12 ILE 28 - QG2 ILE 61 far 0 100 0 - 7.9-10.7 HD2 LYS 52 - QG2 ILE 61 far 0 79 0 - 9.5-11.1 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 2.2-3.2 3.2=84, 2.1/1921=68...(22) HG13 ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.2-3.1 3.2=84, 2.1/1921=68...(22) 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 2.2-3.1 3.2=84, 2.1/1921=68...(22) HG12 ILE 61 + QG2 ILE 61 OK 99 100 100 100 2.2-3.2 3.2=84, 2.1/1921=68...(22) 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 1.9-3.2 3.3=61, 1913/2.1=48...(30) Violated in 7 structures by 0.14 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 1.7-2.3 6810=100, 6808/1902=59...(21) 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 1.8-4.6 4.6=100 H ILE 61 + HG13 ILE 61 OK 100 100 100 100 3.4-4.3 4.6=100 H LYS 58 + HG12 ILE 61 OK 49 61 80 99 3.4-6.4 9545/2.1=56, ~9546=45...(15) H LYS 58 + HG13 ILE 61 OK 48 61 80 99 3.4-6.6 9545/2.1=56, ~9546=45...(15) H ALA 57 + HG13 ILE 61 OK 27 100 45 60 5.0-8.5 4.5/10761=23...(9) H ALA 57 + HG12 ILE 61 OK 22 100 35 63 4.8-7.9 4.5/10761=30...(10) 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 4 assignments used, quality = 1.00: * HA ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.9-3.6 3.8=100 HA ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.0-3.9 3.8=100 HA VAL 69 - HG13 ILE 61 far 0 65 0 - 9.6-11.7 HA VAL 69 - HG12 ILE 61 far 0 65 0 - 9.6-13.1 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 8 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.3-2.9 3.0=100 HB ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 58 + HG12 ILE 61 OK 80 99 80 100 2.7-6.8 9549/2.1=81, ~9550=57...(40) HG2 LYS 58 + HG13 ILE 61 OK 64 99 65 100 4.4-6.4 9549/2.1=81, ~9550=57...(40) HG2 ARG 66 - HG12 ILE 61 far 0 94 0 - 6.2-8.8 HG2 ARG 66 - HG13 ILE 61 far 0 94 0 - 6.7-8.7 HG12 ILE 28 - HG12 ILE 61 far 0 100 0 - 9.4-12.7 HG12 ILE 28 - HG13 ILE 61 far 0 100 0 - 9.5-12.2 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 2.2-3.2 3.2=100 QG2 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.2-3.1 3.2=100 HB2 LYS 58 + HG13 ILE 61 OK 97 97 100 100 3.2-4.8 9547/2.1=62, ~9548=46...(34) QD2 LEU 55 + HG13 ILE 61 OK 94 99 95 99 3.0-5.2 8351/2.1=86, ~9511=39...(29) HB2 LYS 58 + HG12 ILE 61 OK 88 98 90 100 2.1-5.3 9547/2.1=62, ~9548=46...(34) QD2 LEU 55 + HG12 ILE 61 OK 54 100 55 99 3.0-5.4 8351/2.1=86, ~9511=39...(29) 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 3.4-4.3 4.6=100 H ILE 61 + HG12 ILE 61 OK 100 100 100 100 1.8-4.6 4.6=100 H LYS 58 + HG13 ILE 61 OK 48 61 80 99 3.4-6.6 9545/2.1=56, ~9546=45...(15) H LYS 58 + HG12 ILE 61 OK 48 61 80 99 3.4-6.4 9545/2.1=56, ~9546=45...(15) H ALA 57 + HG13 ILE 61 OK 27 100 45 60 5.0-8.5 4.5/10761=23...(9) H ALA 57 + HG12 ILE 61 OK 22 100 35 63 4.8-7.9 4.5/10761=31...(10) 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 4 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 2.9-3.6 3.8=100 HA VAL 69 - HG13 ILE 61 far 0 65 0 - 9.6-11.7 HA VAL 69 - HG12 ILE 61 far 0 65 0 - 9.6-13.1 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 8 assignments used, quality = 1.00: * HB ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 LYS 58 + HG12 ILE 61 OK 79 99 80 100 2.7-6.8 9549/2.1=81, ~9550=57...(40) HG2 LYS 58 + HG13 ILE 61 OK 65 99 65 100 4.4-6.4 9549/2.1=81, ~9550=57...(40) HG2 ARG 66 - HG12 ILE 61 far 0 94 0 - 6.2-8.8 HG2 ARG 66 - HG13 ILE 61 far 0 94 0 - 6.7-8.7 HG12 ILE 28 - HG12 ILE 61 far 0 100 0 - 9.4-12.7 HG12 ILE 28 - HG13 ILE 61 far 0 100 0 - 9.5-12.2 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 2.2-3.1 3.2=100 QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 LYS 58 + HG13 ILE 61 OK 98 98 100 100 3.2-4.8 9547/2.1=62, ~9548=46...(34) QD2 LEU 55 + HG13 ILE 61 OK 94 100 95 99 3.0-5.2 8351/2.1=86, ~9511=39...(29) HB2 LYS 58 + HG12 ILE 61 OK 87 97 90 100 2.1-5.3 9547/2.1=62, ~9548=46...(34) QD2 LEU 55 + HG12 ILE 61 OK 54 99 55 99 3.0-5.4 8351/2.1=86, ~9511=39...(29) 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): 2 out of 4 assignments used, quality = 1.00: * H ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-3.5 6804=100, 6800/1913=64...(18) H LYS 58 + QD1 ILE 61 OK 61 61 100 99 3.3-4.4 9545=47, 3.0/9546=39...(17) H ALA 57 - QD1 ILE 61 far 0 100 0 - 4.6-6.2 HD2 HIS 7 - QD1 ILE 61 far 0 96 0 - 8.4-13.4 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 3 assignments used, quality = 1.00: * HA ILE 61 + QD1 ILE 61 OK 100 100 100 100 1.8-3.5 1905=100, 1902/1921=70...(19) HA VAL 69 - QD1 ILE 61 far 0 65 0 - 9.2-10.3 HB3 SER 4 - QD1 ILE 61 far 0 71 0 - 9.3-18.0 Violated in 0 structures by 0.00 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 2.1-3.2 1913=95, 2.1/1921=71...(20) HG2 LYS 58 + QD1 ILE 61 OK 94 99 95 99 3.2-4.0 3.0/9551=39, 3.0/9396=38...(32) HG2 ARG 66 - QD1 ILE 61 far 0 94 0 - 6.5-7.9 HG12 ILE 28 - QD1 ILE 61 far 0 100 0 - 8.3-9.3 HG12 ILE 67 - QD1 ILE 61 far 0 85 0 - 9.9-10.9 Violated in 0 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 99 100 100 99 1.9-3.2 1921=86, 2.1/1913=43...(28) HB2 LYS 58 + QD1 ILE 61 OK 93 98 100 96 2.0-2.8 1.8/8377=32...(30) QD2 LEU 55 + QD1 ILE 61 OK 76 100 80 95 2.2-3.9 8351=47, 8250/8251=31...(33) 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...(17) 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 - 5.8-7.7 HG13 ILE 67 - HA ALA 62 far 0 90 0 - 6.9-7.3 HB2 LEU 55 - HA ALA 62 far 0 81 0 - 7.1-8.6 HB2 LEU 55 - HA ALA 57 far 0 33 0 - 7.4-7.8 HB3 LYS 58 - HA ALA 62 far 0 88 0 - 7.6-8.5 HB2 ARG 66 - HA ALA 57 far 0 45 0 - 8.9-9.8 HG LEU 36 - HA ALA 57 far 0 46 0 - 9.6-10.4 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 2.2-2.4 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...(10) 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 - 6.3-11.5 HA HIS 59 - QB ALA 62 far 0 88 0 - 7.3-8.0 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 2.5-3.0 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 4 assignments used, quality = 1.00: * HB3 GLU 63 + HA GLU 63 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 70 - HA GLU 63 far 0 100 0 - 7.8-9.1 HB2 GLU 56 - HA GLU 63 far 0 79 0 - 8.3-10.0 HB VAL 69 - HA GLU 63 far 0 79 0 - 10.0-10.8 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 3.1-3.6 1980=46, 6833/3.6=35...(33) HG3 GLU 63 + HA GLU 63 OK 99 100 100 99 2.4-2.7 1980=46, 1.8/1980=32...(32) 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 3.1-3.6 1987=46, 6834/3.6=35...(33) * HG3 GLU 63 + HA GLU 63 OK 99 100 100 99 2.4-2.7 1987=46, 1.8/1980=32...(32) 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 3.3-3.6 6851=100, 6860/1964=61...(19) Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (1.59, 3.67, 60.07 ppm; 3.48 A): 2 out of 7 assignments used, quality = 0.98: HG13 ILE 67 + HA GLU 63 OK 97 99 100 97 2.8-3.5 2.1/9750=56...(16) QB ALA 62 + HA GLU 63 OK 34 98 35 100 4.3-4.5 6820/3.0=61, 8410/3.6=52...(16) ! HB2 ARG 66 - HA GLU 63 far 15 100 15 - 4.2-5.3 HB2 LEU 55 - HA GLU 63 far 0 96 0 - 6.3-7.4 HB3 LYS 58 - HA GLU 63 far 0 65 0 - 8.7-10.4 HB2 LEU 70 - HA GLU 63 far 0 95 0 - 9.2-10.0 HD2 LYS 58 - HA GLU 63 far 0 73 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (1.71, 3.67, 60.07 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ARG 66 + HA GLU 63 OK 97 100 100 97 2.6-4.2 2042=67, 6860/6851=48...(10) HG LEU 55 - HA GLU 63 far 0 79 0 - 8.4-9.4 Violated in 8 structures by 0.09 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 2.4-2.6 6822=100, 6823/1.8=82...(12) H ILE 90 + HG12 ILE 90 OK 47 58 95 86 1.9-4.7 4.7=48, 3570/2.1=42...(5) H ASN 85 - HG12 ILE 90 far 0 39 0 - 8.9-14.4 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 4 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 3 55 5 - 4.3-10.7 HB3 PHE 79 - HG12 ILE 90 far 0 58 0 - 7.6-13.5 HA GLN 96 - HG12 ILE 90 far 0 48 0 - 7.9-12.1 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 far 0 31 0 - 4.1-6.5 HB3 GLN 89 - HG12 ILE 90 far 0 56 0 - 5.8-9.1 HB2 GLU 56 - HB2 GLU 63 far 0 79 0 - 9.7-11.6 HB3 LEU 70 - HB2 GLU 63 far 0 100 0 - 9.8-10.8 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...(23) HG3 GLU 63 + HB2 GLU 63 OK 97 100 100 97 2.4-2.7 3.0=70, 1.8/1981=36...(22) HB3 GLU 94 - HG12 ILE 90 far 5 47 10 - 2.8-7.1 HG2 GLU 94 - HG12 ILE 90 far 4 42 10 - 2.0-7.2 HG3 GLN 96 - HG12 ILE 90 far 0 42 0 - 8.5-12.0 HB VAL 102 - HG12 ILE 90 far 0 53 0 - 9.4-16.1 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...(23) * HG3 GLU 63 + HB2 GLU 63 OK 97 100 100 97 2.4-2.7 3.0=70, 1.8/1981=36...(22) HB3 GLU 94 - HG12 ILE 90 far 5 48 10 - 2.8-7.1 HG2 GLU 94 - HG12 ILE 90 far 4 44 10 - 2.0-7.2 HG3 GLN 96 - HG12 ILE 90 far 0 41 0 - 8.5-12.0 HB VAL 102 - HG12 ILE 90 far 0 52 0 - 9.4-16.1 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 3.6-3.7 6831=100, 6832/1.8=86...(17) H TRP 80 - HG12 ILE 90 far 0 34 0 - 7.8-13.9 H SER 105 - HG12 ILE 90 far 0 53 0 - 9.2-16.0 Violated in 20 structures by 0.07 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 2.4-2.6 6823=100, 6822/1.8=77...(12) H ILE 90 + HG13 ILE 90 OK 66 95 85 82 1.9-4.5 4.7=41, 3570/2.1=37...(5) H ILE 90 - HB2 GLU 94 far 0 54 0 - 5.7-8.1 H ASN 85 - HG13 ILE 90 far 0 72 0 - 9.5-14.6 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 14 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 57 64 100 89 3.8-4.0 3.0/6698=49, ~1638=28...(11) HA LEU 83 - HG13 ILE 90 far 0 93 0 - 5.3-11.0 HA GLN 50 - HB2 GLU 54 far 0 79 0 - 6.4-7.3 HB3 PHE 79 - HG13 ILE 90 far 0 96 0 - 6.6-14.4 HA GLN 96 - HG13 ILE 90 far 0 84 0 - 6.9-11.7 HA2 GLY 97 - HB2 GLU 94 far 0 55 0 - 7.3-8.3 HA GLN 96 - HB2 GLU 94 far 0 45 0 - 7.5-8.1 HB3 SER 38 - HB2 GLU 54 far 0 76 0 - 8.2-8.9 HA GLN 96 - HB3 GLU 101 far 0 89 0 - 8.4-11.6 HA LEU 83 - HB2 GLU 94 far 0 52 0 - 8.6-11.8 HA2 GLY 97 - HG13 ILE 90 far 0 96 0 - 8.7-13.9 HB3 PHE 79 - HB2 GLU 94 far 0 55 0 - 9.1-11.9 HA2 GLY 97 - HB3 GLU 101 far 0 99 0 - 9.7-11.0 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 far 0 28 0 - 4.1-6.5 HG3 GLU 110 - HB2 GLU 54 far 0 96 0 - 8.4-33.3 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 14 assignments used, quality = 1.00: * HG2 GLU 63 + HB3 GLU 63 OK 97 100 100 97 2.2-2.5 3.0=56, 1981/1.8=32...(20) HG3 GLU 63 + HB3 GLU 63 OK 95 100 100 95 2.9-3.0 3.0=56, 1988/1.8=31...(19) 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 94 3.0-3.0 3.0=56, 2610/3.0=24...(20) HB3 GLU 94 - HG13 ILE 90 poor 17 83 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 12 77 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 28 0 - 4.1-6.5 HB VAL 102 - HB3 GLU 101 far 0 95 0 - 5.0-5.4 HG3 GLN 96 - HB2 GLU 94 far 0 40 0 - 7.0-9.3 HG2 GLU 110 - HB2 GLU 54 far 0 95 0 - 7.4-34.2 HG3 GLN 96 - HG13 ILE 90 far 0 77 0 - 7.7-12.9 HB VAL 102 - HG13 ILE 90 far 0 91 0 - 8.5-16.4 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 14 assignments used, quality = 1.00: HG2 GLU 63 + HB3 GLU 63 OK 97 100 100 97 2.2-2.5 3.0=56, 1981/1.8=32...(20) * HG3 GLU 63 + HB3 GLU 63 OK 95 100 100 95 2.9-3.0 3.0=56, 1988/1.8=31...(19) 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 94 3.0-3.0 3.0=56, 2610/3.0=25...(20) HB3 GLU 94 - HG13 ILE 90 poor 17 84 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 12 78 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 29 0 - 4.1-6.5 HB VAL 102 - HB3 GLU 101 far 0 94 0 - 5.0-5.4 HG3 GLN 96 - HB2 GLU 94 far 0 39 0 - 7.0-9.3 HG2 GLU 110 - HB2 GLU 54 far 0 96 0 - 7.4-34.2 HG3 GLN 96 - HG13 ILE 90 far 0 75 0 - 7.7-12.9 HB VAL 102 - HG13 ILE 90 far 0 90 0 - 8.5-16.4 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 2.1-2.2 6832=94, 6831/1.8=59...(16) H GLU 101 + HB3 GLU 101 OK 99 100 100 99 2.9-3.0 7257/1.8=67, 7265=55...(13) H TRP 80 - HG13 ILE 90 far 0 64 0 - 7.1-14.7 H LYS 13 - HB3 GLU 101 far 0 100 0 - 8.5-10.4 H LYS 13 - HB2 GLU 54 far 0 96 0 - 9.7-10.7 H SER 105 - HG13 ILE 90 far 0 91 0 - 9.7-15.8 H TRP 80 - HB2 GLU 94 far 0 32 0 - 10.0-13.4 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 = 0.99: H GLU 63 + HG3 GLU 63 OK 97 100 100 97 4.4-4.5 6822/3.0=62, 6823/3.0=61...(8) * H GLU 63 + HG2 GLU 63 OK 80 100 80 99 4.4-4.5 6829/6833=65...(10) Violated in 20 structures by 0.35 A. Peak 1980 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 63 + HG2 GLU 63 OK 100 100 100 100 3.1-3.6 1959=50, 3.6/6833=37...(33) HA GLU 63 + HG3 GLU 63 OK 99 100 100 99 2.4-2.7 1959=50, 1959/1.8=35...(32) 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 2.4-2.7 3.0=52, 1969/1.8=26...(22) Violated in 4 structures by 0.01 A. Peak 1982 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 63 + HG2 GLU 63 OK 99 100 100 99 2.2-2.5 3.0=72, 1.8/1981=36...(23) HB3 GLU 63 + HG3 GLU 63 OK 98 100 100 98 2.9-3.0 3.0=72, 1.8/1981=36...(22) HB3 LEU 70 - HG3 GLU 63 far 0 100 0 - 7.7-8.7 HB3 LEU 70 - HG2 GLU 63 far 0 100 0 - 7.7-8.8 HB2 GLU 56 - HG3 GLU 63 far 0 79 0 - 9.1-11.1 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 3.0-3.4 6833=100, 6832/3.0=59...(17) H ALA 64 + HG3 GLU 63 OK 45 100 45 100 3.9-4.4 6834/1.8=76, 6832/3.0=59...(19) Violated in 0 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 = 0.99: * H GLU 63 + HG3 GLU 63 OK 97 100 100 97 4.4-4.5 6822/3.0=62, 6823/3.0=61...(8) H GLU 63 + HG2 GLU 63 OK 80 100 80 99 4.4-4.5 6829/6834=65...(10) Violated in 20 structures by 0.35 A. Peak 1987 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 63 + HG2 GLU 63 OK 99 100 100 100 3.1-3.6 1960=50, 3.6/6834=37...(33) * HA GLU 63 + HG3 GLU 63 OK 99 100 100 99 2.4-2.7 1960=50, 1959/1.8=35...(32) 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 2.4-2.7 3.0=52, 1969/1.8=26...(22) Violated in 4 structures by 0.01 A. Peak 1989 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 63 + HG2 GLU 63 OK 99 100 100 99 2.2-2.5 3.0=72, 1.8/1988=36...(23) * HB3 GLU 63 + HG3 GLU 63 OK 98 100 100 98 2.9-3.0 3.0=72, 1.8/1988=36...(22) HB3 LEU 70 - HG3 GLU 63 far 0 100 0 - 7.7-8.7 HB3 LEU 70 - HG2 GLU 63 far 0 100 0 - 7.7-8.8 HB2 GLU 56 - HG3 GLU 63 far 0 79 0 - 9.1-11.1 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 3.0-3.4 6834=100, 6832/3.0=59...(17) * H ALA 64 + HG3 GLU 63 OK 45 100 45 100 3.9-4.4 6834/1.8=76, 6832/3.0=59...(19) Violated in 0 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 - 6.6-12.1 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 1 assignment used, quality = 1.00: * QB ALA 64 + HA ALA 64 OK 100 100 100 100 2.1-2.1 2.1=100 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 - 7.5-9.5 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 3.3-3.9 6869=83, 6881/1998=66...(13) 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 2.5-2.7 2099=78, 2.1/8402=52...(13) 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 2.0-2.2 6836=100, 6835/2.1=50...(14) 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 2.6-3.0 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 5 96 5 - 4.2-10.5 H ASP 65 - HA ASN 68 far 0 40 0 - 6.9-7.4 QD PHE 41 - HA ASP 18 far 0 85 0 - 8.7-10.7 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 2.2-2.8 3.0=100 HG2 GLN 19 - HA ASP 18 far 11 70 15 - 3.7-6.1 HB3 ASN 20 - HA ASP 18 far 0 95 0 - 5.5-8.2 HB2 ASP 65 - HA ASN 68 far 0 40 0 - 7.9-8.3 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 6 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 15 33 45 - 4.0-5.3 HB3 PHE 10 - HA ASP 65 far 0 100 0 - 5.8-6.6 HB3 ASP 65 - HA ASN 68 far 0 40 0 - 8.2-8.6 HG3 GLN 72 - HA ASP 65 far 0 93 0 - 8.4-9.4 HB3 PHE 10 - HA ASN 68 far 0 39 0 - 8.7-9.8 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 - 6.7-7.0 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 99 100 100 99 3.7-4.0 6890=59, 6891/3.6=54...(10) 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 22 57 70 54 3.4-7.2 10305/3.0=21, ~10304=20...(6) Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 3 out of 4 assignments used, quality = 0.97: HB3 ASN 68 + HA ASP 65 OK 91 100 100 91 2.8-3.3 2158=41, 9779/3.0=31...(9) HB2 ASN 68 + HA ASN 68 OK 40 40 100 100 2.2-2.2 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 100 100 2.8-2.9 3.0=100 ! HB2 ASN 68 - HA ASP 65 far 0 100 0 - 4.3-4.9 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 3 out of 4 assignments used, quality = 0.97: * HB3 ASN 68 + HA ASP 65 OK 91 100 100 91 2.8-3.3 2158=41, 9779/3.0=31...(9) HB2 ASN 68 + HA ASN 68 OK 40 40 100 100 2.2-2.2 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 100 100 2.8-2.9 3.0=100 HB2 ASN 68 - HA ASP 65 far 0 100 0 - 4.3-4.9 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 3.2-3.5 6846=100, 6847/1.8=87...(6) HZ PHE 104 - HE3 LYS 98 far 0 57 0 - 6.2-9.2 HZ PHE 104 - HE2 LYS 98 far 0 55 0 - 6.3-9.4 H TRP 60 - HB2 ASP 65 far 0 100 0 - 8.7-10.0 HZ PHE 104 - HE3 LYS 13 far 0 63 0 - 9.9-12.3 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 2.2-2.8 3.0=100 HA TYR 39 - HE3 LYS 13 far 0 63 0 - 6.7-7.7 HA ILE 11 - HB2 ASP 65 far 0 88 0 - 7.9-9.2 HA ASN 68 - HB2 ASP 65 far 0 61 0 - 7.9-8.3 HA ILE 11 - HE3 LYS 13 far 0 63 0 - 8.3-9.9 HA TRP 60 - HB2 ASP 65 far 0 63 0 - 8.7-9.5 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 5 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 - 4.8-5.8 HB2 ASP 82 - HE3 LYS 98 far 0 53 0 - 6.6-9.2 HB2 ASP 82 - HE2 LYS 98 far 0 52 0 - 6.6-9.5 HB3 PHE 10 - HE3 LYS 13 far 0 76 0 - 9.5-11.6 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 2.9-4.0 6856=100, 6857/1.8=88...(6) H THR 37 - HE3 LYS 13 far 0 73 0 - 6.5-9.4 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 4 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 - 4.8-6.6 H ASP 65 - HB3 PHE 10 far 0 73 0 - 8.0-8.7 H TRP 60 - HB3 ASP 65 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (4.55, 2.65, 41.26 ppm; 3.63 A): 2 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 49 58 90 95 4.4-4.6 3.0/6083=54, ~6082=34...(12) HA TYR 39 - HB2 PHE 40 far 0 73 0 - 4.7-5.7 HA ASP 65 - HB3 PHE 10 far 0 73 0 - 5.8-6.6 HA ALA 45 - HB2 PHE 40 far 0 54 0 - 6.3-8.0 HA ASN 68 - HB3 ASP 65 far 0 61 0 - 8.2-8.6 HA TRP 60 - HB3 ASP 65 far 0 63 0 - 8.5-9.0 HA ASN 68 - HB3 PHE 10 far 0 37 0 - 8.7-9.8 HA ILE 11 - HB3 ASP 65 far 0 88 0 - 9.4-10.8 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 8 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 - 4.8-5.8 HE3 LYS 98 - HB2 ASP 82 far 0 44 0 - 6.6-9.2 HE2 LYS 98 - HB2 ASP 82 far 0 42 0 - 6.6-9.5 HG3 GLN 49 - HB2 PHE 40 far 0 88 0 - 6.8-8.6 HB2 ASP 53 - HB2 PHE 40 far 0 71 0 - 8.4-9.8 HB3 ASN 20 - HB2 PHE 40 far 0 87 0 - 9.0-12.2 HE3 LYS 13 - HB3 PHE 10 far 0 51 0 - 9.5-11.6 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 2.8-3.1 6857=100, 6856/1.8=92...(8) H ALA 47 + HB2 PHE 40 OK 68 69 100 100 4.0-5.2 2.9/8307=76, ~9214=48...(12) H THR 37 - HB3 PHE 10 far 0 68 0 - 6.8-7.4 H ARG 66 - HB3 PHE 10 far 0 73 0 - 6.9-7.5 HE22 GLN 49 - HB2 PHE 40 far 0 89 0 - 9.5-10.6 H THR 37 - HB2 PHE 40 far 0 84 0 - 9.9-10.9 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 2.8-2.9 3.0=100 H THR 37 - HA ARG 66 far 0 98 0 - 9.7-10.5 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 2.2-2.4 3.0=100 HB2 LEU 55 + HA ARG 66 OK 94 96 100 98 3.9-4.4 1.8/8420=31, 3.1/9495=31...(34) HG13 ILE 67 - HA ARG 66 far 0 99 0 - 5.3-5.7 QB ALA 62 - HA ARG 66 far 0 98 0 - 5.8-6.4 HB2 LEU 70 - HA ARG 66 far 0 95 0 - 6.5-7.7 HB3 LYS 58 - HA ARG 66 far 0 65 0 - 7.6-9.4 HG LEU 36 - HA ARG 66 far 0 88 0 - 7.7-8.8 HD2 LYS 58 - HA ARG 66 far 0 73 0 - 7.8-10.5 HB ILE 28 - HA ARG 66 far 0 75 0 - 10.0-11.1 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 2.6-3.0 3.0=100 HG LEU 55 + HA ARG 66 OK 39 79 50 98 4.2-5.1 2.1/9495=41, 2.1/9496=31...(31) HB VAL 25 - HA ARG 66 far 0 100 0 - 6.5-7.2 HB3 LEU 36 - HA ARG 66 far 0 73 0 - 8.2-9.1 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 3.3-3.9 3.8=100 HB ILE 61 - HA ARG 66 far 0 94 0 - 5.4-7.1 HG2 LYS 58 - HA ARG 66 far 0 99 0 - 8.1-10.6 HG12 ILE 28 - HA ARG 66 far 0 91 0 - 9.3-11.5 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 5 assignments used, quality = 1.00: * HG3 ARG 66 + HA ARG 66 OK 100 100 100 100 2.6-3.8 3.8=100 HG LEU 51 - HA ARG 66 far 0 91 0 - 5.2-7.6 QD1 LEU 36 - HA ARG 66 far 0 94 0 - 6.9-7.9 HB2 LEU 51 - HA ARG 66 far 0 81 0 - 8.0-8.9 HD3 LYS 52 - HA ARG 66 far 0 84 0 - 8.7-10.1 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 3.5-3.6 3.6=100 H GLU 56 - HA ARG 66 far 0 100 0 - 6.3-7.1 H ILE 28 - HA ARG 66 far 0 91 0 - 8.7-9.9 H SER 9 - HA ARG 66 far 0 71 0 - 10.0-11.4 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 3.6-4.0 6921=100, 2188/8454=89...(8) H LEU 51 - HA ARG 66 far 0 98 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.97, 3.46, 59.73 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.90: * HB VAL 69 + HA ARG 66 OK 90 100 90 100 4.6-5.5 2175=100, 2.1/8454=92...(10) HB3 LEU 70 - HA ARG 66 far 4 88 5 - 5.2-7.0 HB3 GLU 63 - HA ARG 66 far 0 79 0 - 7.9-8.3 HB2 GLU 54 - HA ARG 66 far 0 96 0 - 8.0-8.6 HB2 GLN 27 - HA ARG 66 far 0 100 0 - 8.0-9.4 HB3 GLN 27 - HA ARG 66 far 0 100 0 - 8.7-10.9 HB2 GLN 72 - HA ARG 66 far 0 92 0 - 8.9-11.1 Violated in 20 structures by 0.56 A. Peak 2032 from cnoeabs.peaks (3.67, 1.59, 29.68 ppm; 4.22 A): 3 out of 5 assignments used, quality = 0.90: * HA GLU 63 + HB2 ARG 66 OK 74 100 75 99 4.2-5.3 1964/1.8=89...(9) HA LEU 55 + HB2 ARG 66 OK 37 70 55 98 4.3-5.7 3.0/1673=29, 3.9/9705=24...(28) HA LEU 55 + HB3 LYS 58 OK 35 37 100 95 3.0-4.7 9564/3.0=47, 9563/3.0=29...(20) HB3 PHE 79 - HG13 ILE 77 far 0 77 0 - 6.5-7.9 HA GLU 63 - HB3 LYS 58 far 0 64 0 - 8.7-10.4 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 4 assignments used, quality = 1.00: * H ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.9-3.6 3.9=90, 6860/1.8=87...(13) H ALA 47 - HG13 ILE 77 far 0 59 0 - 7.1-8.1 H ARG 66 - HB3 LYS 58 far 0 64 0 - 8.2-9.8 H THR 37 - HB3 LYS 58 far 0 60 0 - 9.3-9.9 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 6 assignments used, quality = 1.00: * HA ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 TRP 80 - HG13 ILE 77 far 0 71 0 - 5.4-8.1 HA LEU 51 - HB2 ARG 66 far 0 98 0 - 7.5-9.5 HA ARG 66 - HB3 LYS 58 far 0 64 0 - 7.6-9.4 HA GLN 49 - HB2 ARG 66 far 0 100 0 - 8.7-10.9 HA LEU 51 - HB3 LYS 58 far 0 60 0 - 9.7-11.5 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 66 79 85 98 3.5-5.3 2.1/1689=19, 3.0/1673=18...(43) HG12 ILE 23 - HG13 ILE 77 far 0 77 0 - 5.4-6.2 HB3 ARG 66 - HB3 LYS 58 far 0 64 0 - 6.3-9.1 HG LEU 55 - HB3 LYS 58 far 0 44 0 - 6.5-8.2 HB VAL 25 - HB2 ARG 66 far 0 100 0 - 7.1-8.5 HB3 LEU 36 - HB3 LYS 58 far 0 40 0 - 7.9-8.9 HB3 LEU 36 - HB2 ARG 66 far 0 73 0 - 8.7-9.8 HB VAL 25 - HB3 LYS 58 far 0 63 0 - 9.4-10.8 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 2.4-3.0 2.9=100 HG2 LYS 58 + HB3 LYS 58 OK 62 62 100 100 2.8-3.0 3.0=100 HB ILE 61 + HB2 ARG 66 OK 61 94 65 100 4.0-6.3 ~9713=44, ~8369=43...(18) HB ILE 61 + HB3 LYS 58 OK 56 56 100 100 2.3-4.1 6800/9618=56...(26) HG2 LYS 58 - HB2 ARG 66 far 0 99 0 - 6.6-9.6 HG2 ARG 66 - HB3 LYS 58 far 0 64 0 - 8.5-10.8 HB2 LYS 13 - HG13 ILE 77 far 0 70 0 - 9.6-11.2 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 11 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.4-3.0 2.9=100 QD1 LEU 36 + HB3 LYS 58 OK 56 56 100 100 3.8-4.8 10873/3.6=81...(14) HG LEU 51 - HB2 ARG 66 poor 7 91 25 29 5.4-7.8 10429/9705=9...(5) HB VAL 14 - HG13 ILE 77 far 0 76 0 - 6.6-8.2 QD1 LEU 36 - HB2 ARG 66 far 0 94 0 - 6.8-8.3 HD3 LYS 52 - HB2 ARG 66 far 0 84 0 - 7.2-9.7 HB2 LEU 51 - HG13 ILE 77 far 0 56 0 - 7.8-9.0 HB2 LEU 51 - HB2 ARG 66 far 0 81 0 - 7.8-9.5 HG3 ARG 66 - HB3 LYS 58 far 0 64 0 - 8.3-10.6 HG LEU 51 - HG13 ILE 77 far 0 65 0 - 8.7-10.0 QG2 THR 5 - HB3 LYS 58 far 0 64 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (8.54, 1.59, 29.68 ppm; 4.71 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 67 + HB2 ARG 66 OK 100 100 100 100 3.9-4.3 4.7=100 H GLU 56 + HB2 ARG 66 OK 93 100 95 98 4.3-5.9 ~9525=35, ~9526=34...(17) H GLU 56 - HB3 LYS 58 poor 19 64 35 84 5.5-7.3 9577/3.7=58...(9) H VAL 14 - HG13 ILE 77 far 0 78 0 - 8.4-9.7 H ILE 67 - HB3 LYS 58 far 0 64 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2042 from cnoeabs.peaks (3.67, 1.71, 29.68 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 63 + HB3 ARG 66 OK 100 100 100 100 2.6-4.2 1964=100, 6851/6860=62...(10) HA LEU 55 - HB3 ARG 66 far 3 70 5 - 5.0-7.4 Violated in 1 structures by 0.00 A. Peak 2043 from cnoeabs.peaks (7.83, 1.71, 29.68 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.1-2.4 6860=100, 2033/1.8=73...(13) 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 2 assignments used, quality = 1.00: * HA ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 51 - HB3 ARG 66 far 0 98 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (1.59, 1.71, 29.68 ppm; 3.08 A): 2 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 70 96 75 97 3.2-5.0 2023/3.0=20, 2081/3.4=16...(45) HG13 ILE 67 - HB3 ARG 66 far 15 99 15 - 3.9-4.9 QB ALA 62 - HB3 ARG 66 far 0 98 0 - 4.8-5.5 HB3 LYS 58 - HB3 ARG 66 far 0 65 0 - 6.3-9.1 HD2 LYS 58 - HB3 ARG 66 far 0 73 0 - 6.9-10.6 HB2 LEU 70 - HB3 ARG 66 far 0 95 0 - 7.7-9.1 HG LEU 36 - HB3 ARG 66 far 0 88 0 - 8.5-10.4 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 84 94 90 100 3.3-5.6 2.1/8370=52, ~9713=48...(18) HG2 LYS 58 - HB3 ARG 66 far 0 99 0 - 7.4-11.0 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 0 91 0 - 7.0-9.5 QD1 LEU 36 - HB3 ARG 66 far 0 94 0 - 7.4-9.1 HD3 LYS 52 - HB3 ARG 66 far 0 84 0 - 8.8-10.4 HB2 LEU 51 - HB3 ARG 66 far 0 81 0 - 9.5-10.7 QG2 THR 5 - HB3 ARG 66 far 0 100 0 - 9.6-16.5 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 2.2-3.7 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): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HB3 ARG 66 OK 100 100 100 100 2.9-3.7 6875=100, 6865/6860=70...(14) H GLU 56 - HB3 ARG 66 far 0 100 0 - 5.0-7.1 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 2.6-4.3 6861=100, 6860/2.9=85...(14) 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 3 assignments used, quality = 1.00: * HA ARG 66 + HG2 ARG 66 OK 100 100 100 100 3.3-3.9 3.8=100 HA LEU 51 - HG2 ARG 66 far 0 98 0 - 8.0-10.8 HA GLN 49 - HG2 ARG 66 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2054 from cnoeabs.peaks (1.59, 1.29, 28.16 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG13 ILE 67 + HG2 ARG 66 OK 81 99 85 96 2.3-4.5 2.1/11166=64...(14) HB2 LEU 55 - HG2 ARG 66 far 10 96 10 - 3.5-6.0 QB ALA 62 - HG2 ARG 66 far 0 98 0 - 5.4-7.2 HB2 LEU 70 - HG2 ARG 66 far 0 95 0 - 5.4-7.2 HB3 LYS 58 - HG2 ARG 66 far 0 65 0 - 8.5-10.8 HD2 LYS 58 - HG2 ARG 66 far 0 73 0 - 8.7-11.9 HG LEU 36 - HG2 ARG 66 far 0 88 0 - 9.9-11.5 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 - 4.9-7.1 HB VAL 25 - HG2 ARG 66 far 0 100 0 - 8.9-10.4 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 5 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 - 6.1-8.6 HD3 LYS 52 - HG2 ARG 66 far 0 84 0 - 6.6-9.2 HB2 LEU 51 - HG2 ARG 66 far 0 81 0 - 7.6-10.8 QD1 LEU 36 - HG2 ARG 66 far 0 94 0 - 8.8-10.1 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 2.2-3.0 2.8=100 HE3 LYS 52 - HG2 ARG 66 far 0 99 0 - 5.7-8.5 HB2 PHE 10 - HG2 ARG 66 far 0 85 0 - 8.0-8.9 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 2.2-3.8 6876=100, 2132/11166=81...(15) H GLU 56 - HG2 ARG 66 far 10 100 10 - 5.3-7.2 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 1 assignment used, quality = 1.00: * H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (3.46, 1.13, 28.16 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.6-3.8 3.8=100 HA ALA 95 - HD3 LYS 98 far 7 48 15 - 4.3-6.7 HA LEU 51 - HG3 ARG 66 far 0 98 0 - 7.1-11.0 HA GLN 49 - HG3 ARG 66 far 0 100 0 - 8.4-11.1 HB3 TRP 80 - HD3 LYS 98 far 0 49 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (1.59, 1.13, 28.16 ppm; 3.66 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG13 ILE 67 + HG3 ARG 66 OK 83 99 85 99 2.3-5.9 2.1/8428=72, ~11166=51...(13) HB2 LEU 55 + HG3 ARG 66 OK 38 96 40 99 2.2-6.0 2045/2.9=28, 2081/2.8=26...(45) QB ALA 62 - HG3 ARG 66 far 0 98 0 - 5.1-7.5 HB2 LEU 70 - HG3 ARG 66 far 0 95 0 - 5.2-7.6 HD2 LYS 58 - HG3 ARG 66 far 0 73 0 - 8.2-11.7 HB3 LYS 58 - HG3 ARG 66 far 0 65 0 - 8.3-10.6 HG LEU 36 - HG3 ARG 66 far 0 88 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (1.71, 1.13, 28.16 ppm; 4.00 A): 1 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 far 12 79 15 - 3.2-6.8 HB VAL 25 - HG3 ARG 66 far 0 100 0 - 7.3-10.4 HB2 GLN 96 - HD3 LYS 98 far 0 53 0 - 9.1-10.2 HB3 LYS 88 - HD3 LYS 98 far 0 41 0 - 9.4-13.0 HB3 LEU 36 - HG3 ARG 66 far 0 73 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2065 from cnoeabs.peaks (1.29, 1.13, 28.16 ppm; 3.05 A): 2 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 42 47 95 94 2.2-4.1 3.5=66, 3.0/2693=24...(16) HB ILE 61 - HG3 ARG 66 far 0 94 0 - 5.3-7.9 HG2 LYS 58 - HG3 ARG 66 far 0 99 0 - 7.4-11.7 QB ALA 93 - HD3 LYS 98 far 0 45 0 - 8.8-11.4 HG3 LYS 88 - HD3 LYS 98 far 0 36 0 - 9.1-14.4 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 2.2-2.9 2.8=100 HE3 LYS 52 - HG3 ARG 66 far 0 99 0 - 5.7-8.8 HB2 PHE 10 - HG3 ARG 66 far 0 85 0 - 7.5-9.0 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 2.4-3.0 2.8=100 HE3 LYS 88 - HD3 LYS 98 far 0 45 0 - 6.1-11.8 HE2 LYS 88 - HD3 LYS 98 far 0 41 0 - 7.6-13.2 HB3 PHE 104 - HD3 LYS 98 far 0 36 0 - 7.9-14.1 HB2 PHE 104 - HD3 LYS 98 far 0 38 0 - 8.3-13.7 HB3 ASN 78 - HD3 LYS 98 far 0 55 0 - 8.7-12.8 HB3 ASP 82 - HD3 LYS 98 far 0 30 0 - 8.8-11.2 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 2 assignments used, quality = 1.00: * H ILE 67 + HG3 ARG 66 OK 100 100 100 100 1.9-4.5 6877=100, 6876/1.8=97...(16) H GLU 56 + HG3 ARG 66 OK 39 100 40 99 4.2-7.2 ~9525=47, ~9526=46...(15) 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 2.4-3.7 3.4=100 HB2 LEU 55 + HD2 ARG 66 OK 77 96 80 100 2.0-5.7 1.8/9714=40, 2081/1.8=39...(44) HG13 ILE 67 + HD2 ARG 66 OK 68 99 70 99 3.9-7.1 ~11166=47, ~8428=43...(15) QB ALA 62 - HD2 ARG 66 far 0 98 0 - 6.3-8.1 HB2 LEU 70 - HD2 ARG 66 far 0 95 0 - 6.4-8.0 HD2 LYS 58 - HD2 ARG 66 far 0 73 0 - 6.9-11.3 HB3 LYS 58 - HD2 ARG 66 far 0 65 0 - 7.1-10.3 HG LEU 36 - HD2 ARG 66 far 0 88 0 - 8.8-11.4 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 2.9-3.9 3.4=100 HG LEU 55 + HD2 ARG 66 OK 43 79 55 100 4.1-6.7 3.0/9714=41, 2.1/9715=40...(40) HB VAL 25 - HD2 ARG 66 far 0 100 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (1.29, 2.79, 42.68 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-3.0 2.8=100 HB ILE 61 - HD2 ARG 66 far 5 94 5 - 4.8-7.2 HG2 LYS 58 - HD2 ARG 66 far 0 99 0 - 6.0-10.8 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 5 assignments used, quality = 1.00: * HG3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.9 2.8=100 HG LEU 51 - HD2 ARG 66 far 0 91 0 - 5.8-9.7 HD3 LYS 52 - HD2 ARG 66 far 0 84 0 - 6.2-8.6 QD1 LEU 36 - HD2 ARG 66 far 0 94 0 - 7.5-10.2 HB2 LEU 51 - HD2 ARG 66 far 0 81 0 - 8.1-10.6 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 4.4-6.2 6875/3.4=94, 6876/2.8=92...(13) H GLU 56 + HD2 ARG 66 OK 100 100 100 100 2.9-5.5 3.0/9525=90, ~9526=67...(17) Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (1.59, 2.90, 42.68 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.7 3.4=100 HB2 LEU 55 + HD3 ARG 66 OK 81 96 85 99 2.5-5.0 1.8/9717=27, 2045/3.4=25...(45) HG13 ILE 67 - HD3 ARG 66 far 10 99 10 - 4.3-6.5 QB ALA 62 - HD3 ARG 66 far 0 98 0 - 6.0-8.1 HB3 LYS 58 - HD3 ARG 66 far 0 65 0 - 6.2-9.3 HD2 LYS 58 - HD3 ARG 66 far 0 73 0 - 6.7-9.9 HB2 LEU 70 - HD3 ARG 66 far 0 95 0 - 6.8-9.2 HG LEU 36 - HD3 ARG 66 far 0 88 0 - 8.9-11.2 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 3 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-3.7 3.4=100 HG LEU 55 + HD3 ARG 66 OK 47 79 60 100 4.6-6.4 2.1/9718=41, 3.0/2081=34...(40) HB VAL 25 - HD3 ARG 66 far 0 100 0 - 9.0-11.0 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 27 94 30 95 4.0-6.5 ~9716=32, 2.1/9719=32...(17) HG2 LYS 58 - HD3 ARG 66 far 0 99 0 - 6.6-10.6 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 2.4-3.0 2.8=100 HG LEU 51 - HD3 ARG 66 far 0 91 0 - 6.2-9.7 HD3 LYS 52 - HD3 ARG 66 far 0 84 0 - 6.5-9.1 QD1 LEU 36 - HD3 ARG 66 far 0 94 0 - 7.9-9.5 HB2 LEU 51 - HD3 ARG 66 far 0 81 0 - 8.8-10.8 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 - 5.5-7.9 HB2 PHE 10 - HD3 ARG 66 far 0 85 0 - 8.7-10.0 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 4.6-5.8 6875/3.4=92, 6876/2.8=91...(11) H GLU 56 + HD3 ARG 66 OK 100 100 100 100 3.2-5.8 6725/9522=87...(19) 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 2.8-2.9 3.0=100 H GLU 56 - HA ILE 67 far 0 100 0 - 8.3-9.7 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 - 9.7-11.2 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 2.3-2.4 2109=100, 2114/2133=56...(26) HG3 LYS 52 - HA ILE 67 far 0 57 0 - 5.2-8.3 QG1 VAL 69 - HA ILE 67 far 0 99 0 - 5.5-6.1 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 3.5-3.7 2117=100, 1.8/2093=77...(21) HD2 LYS 52 - HA ILE 67 far 0 100 0 - 7.3-9.6 HB ILE 61 - HA ILE 67 far 0 85 0 - 8.7-10.6 Violated in 20 structures by 0.25 A. Peak 2093 from cnoeabs.peaks (1.60, 3.56, 64.10 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HA ILE 67 OK 100 100 100 100 2.9-3.4 2125=93, 1.8/2117=68...(21) HB2 LEU 70 - HA ILE 67 poor 20 99 20 - 3.9-4.5 HB2 ARG 66 - HA ILE 67 far 0 99 0 - 4.9-5.7 HB2 LEU 55 - HA ILE 67 far 0 100 0 - 6.4-8.5 QB ALA 62 - HA ILE 67 far 0 90 0 - 7.7-8.1 Violated in 3 structures by 0.02 A. Peak 2094 from cnoeabs.peaks (0.80, 3.56, 64.10 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 67 + HA ILE 67 OK 100 100 100 100 1.9-2.1 2133=100, 2135/2109=69...(25) QG2 VAL 69 + HA ILE 67 OK 69 90 90 86 3.6-4.3 6944/6938=38...(8) HG2 LYS 52 - HA ILE 67 far 0 99 0 - 5.7-9.2 HB3 LEU 55 - HA ILE 67 far 0 73 0 - 7.0-8.4 QD2 LEU 36 - HA ILE 67 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 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 1 assignment used, quality = 1.00: * H LEU 70 + HA ILE 67 OK 100 100 100 100 3.3-3.6 6938=100, 6951/8426=62...(11) Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (1.61, 3.56, 64.10 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.99: HG13 ILE 67 + HA ILE 67 OK 99 99 100 100 2.9-3.4 2125=93, 1.8/2117=68...(21) ! HB2 LEU 70 - HA ILE 67 poor 20 100 20 98 3.9-4.5 1.8/2098=59, 3.1/8426=46...(12) HB2 ARG 66 - HA ILE 67 far 0 95 0 - 4.9-5.7 HB2 LEU 55 - HA ILE 67 far 0 100 0 - 6.4-8.5 QB ALA 62 - HA ILE 67 far 0 77 0 - 7.7-8.1 Violated in 3 structures by 0.02 A. Peak 2098 from cnoeabs.peaks (1.95, 3.56, 64.10 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 70 + HA ILE 67 OK 100 100 100 100 2.3-3.2 2213=65, 3.1/8426=58...(14) HB VAL 69 - HA ILE 67 far 0 88 0 - 6.7-7.2 HB3 GLU 63 - HA ILE 67 far 0 100 0 - 7.3-7.6 HB2 GLU 56 - HA ILE 67 far 0 68 0 - 9.2-10.9 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 2.5-2.7 1998=100, 8402/2.1=62...(13) 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 1 assignment used, quality = 1.00: * H ILE 67 + HB ILE 67 OK 100 100 100 100 2.5-2.5 6881=100, 6882/2.1=61...(22) 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 - 9.9-11.5 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 - 6.3-6.6 HG3 LYS 52 - HB ILE 67 far 0 57 0 - 8.0-11.0 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 2.4-2.7 3.0=100 HB ILE 61 - HB ILE 67 far 0 85 0 - 9.1-10.9 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 2.3-2.5 3.0=100 HB2 ARG 66 - HB ILE 67 far 0 99 0 - 6.3-6.7 QB ALA 62 - HB ILE 67 far 0 90 0 - 6.4-6.8 HB2 LEU 70 - HB ILE 67 far 0 99 0 - 6.8-7.3 HB2 LEU 55 - HB ILE 67 far 0 100 0 - 8.4-9.6 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 5 assignments used, quality = 1.00: * QD1 ILE 67 + HB ILE 67 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 69 - HB ILE 67 far 0 90 0 - 5.2-5.7 HB3 LEU 55 - HB ILE 67 far 0 73 0 - 8.6-9.8 HG2 LYS 52 - HB ILE 67 far 0 99 0 - 8.6-12.0 QD2 LEU 36 - HB ILE 67 far 0 99 0 - 9.9-10.5 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, 6896/2.1=78...(13) 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 3.8-3.8 6882=100, 6881/2.1=73...(21) H GLU 56 - QG2 ILE 67 far 0 100 0 - 9.0-10.4 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 2.3-2.4 2091=92, 2133/2135=53...(26) HA THR 74 - QG2 ILE 67 far 0 94 0 - 8.9-9.4 HA TRP 48 - QG2 ILE 67 far 0 94 0 - 8.9-10.0 HA GLU 56 - QG2 ILE 67 far 0 94 0 - 9.1-10.4 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 - 9.9-11.4 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, 2.1/2114=76...(24) HD2 LYS 52 - QG2 ILE 67 far 0 100 0 - 7.2-9.8 HB ILE 61 - QG2 ILE 67 far 0 85 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (1.60, 0.90, 17.00 ppm; 3.04 A): 1 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...(22) HB2 LEU 70 - QG2 ILE 67 far 0 99 0 - 4.2-5.1 HB2 ARG 66 - QG2 ILE 67 far 0 99 0 - 6.4-6.8 QB ALA 62 - QG2 ILE 67 far 0 90 0 - 7.0-7.3 HB2 LEU 55 - QG2 ILE 67 far 0 100 0 - 7.7-9.2 Violated in 20 structures by 0.13 A. Peak 2114 from cnoeabs.peaks (0.80, 0.90, 17.00 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 67 + QG2 ILE 67 OK 100 100 100 100 1.9-2.5 2135=100, 2134/2.1=41...(26) QG2 VAL 69 - QG2 ILE 67 far 0 90 0 - 4.7-5.3 HG2 LYS 52 - QG2 ILE 67 far 0 99 0 - 6.7-9.8 HB3 LEU 55 - QG2 ILE 67 far 0 73 0 - 8.1-9.3 QG2 VAL 102 - QG2 ILE 67 far 0 61 0 - 8.8-9.9 QD2 LEU 36 - QG2 ILE 67 far 0 99 0 - 9.2-9.8 Violated in 2 structures by 0.01 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 3.3-3.5 6896=100, 6895/2.1=75...(13) Violated in 0 structures by 0.00 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 3.5-3.8 6883=96, 6874/1.8=79...(20) H GLU 56 - HG12 ILE 67 far 0 100 0 - 9.8-11.5 Violated in 20 structures by 0.34 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 3.5-3.7 2092=90, 2093/1.8=72...(21) HA GLU 56 - HG12 ILE 67 far 0 94 0 - 9.0-10.8 Violated in 20 structures by 0.36 A. Peak 2118 from cnoeabs.peaks (1.81, 1.25, 28.69 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.4-2.7 3.0=100 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...(24) HG3 LYS 52 - HG12 ILE 67 far 0 57 0 - 7.4-10.3 QG1 VAL 69 - HG12 ILE 67 far 0 99 0 - 8.0-8.3 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 QB ALA 62 - HG12 ILE 67 far 0 90 0 - 6.7-7.5 HB2 ARG 66 - HG12 ILE 67 far 0 99 0 - 6.7-7.1 HB2 LEU 70 - HG12 ILE 67 far 0 99 0 - 7.1-8.0 HB2 LEU 55 - HG12 ILE 67 far 0 100 0 - 8.4-10.1 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 - 6.5-7.0 HG2 LYS 52 - HG12 ILE 67 far 0 99 0 - 8.3-11.6 HB3 LEU 55 - HG12 ILE 67 far 0 73 0 - 8.8-10.3 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...(11) Violated in 20 structures by 0.39 A. Peak 2124 from cnoeabs.peaks (8.54, 1.60, 28.69 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * H ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.1-2.4 6884=100, 2116/1.8=66...(22) H GLU 56 - HD2 LYS 58 far 0 84 0 - 4.4-7.8 H ASP 46 - HB2 GLN 50 far 0 62 0 - 5.4-7.8 H GLU 56 - HG13 ILE 67 far 0 100 0 - 8.5-10.6 H GLU 56 - HB2 GLN 50 far 0 81 0 - 9.0-10.0 H SER 9 - HD3 LYS 31 far 0 53 0 - 9.2-13.8 H SER 9 - HD2 LYS 31 far 0 53 0 - 9.9-13.6 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 2.9-3.4 2093=100, 2117/1.8=71...(21) HA GLU 56 - HD2 LYS 58 far 0 75 0 - 5.1-8.4 HA TRP 48 - HB2 GLN 50 far 0 72 0 - 5.4-7.5 HB3 TRP 60 - HD2 LYS 58 far 0 79 0 - 6.9-8.7 HA GLU 56 - HG13 ILE 67 far 0 94 0 - 7.7-9.8 Violated in 3 structures by 0.01 A. Peak 2126 from cnoeabs.peaks (1.81, 1.60, 28.69 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 GLU 56 - HD2 LYS 58 far 0 71 0 - 6.7-9.9 HB VAL 29 - HD2 LYS 31 far 0 84 0 - 6.8-11.1 HB VAL 29 - HD3 LYS 31 far 0 84 0 - 7.2-10.5 HB ILE 23 - HB2 GLN 50 far 0 42 0 - 7.9-10.3 HB3 GLU 56 - HG13 ILE 67 far 0 91 0 - 9.1-11.3 HB3 GLU 110 - HD2 LYS 58 far 0 76 0 - 9.5-33.3 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 2113=100, 2135/2.1=79...(22) QG1 VAL 69 - HG13 ILE 67 far 0 99 0 - 7.0-7.3 HG3 LYS 52 - HG13 ILE 67 far 0 57 0 - 7.1-10.1 HG3 LYS 52 - HB2 GLN 50 far 0 41 0 - 7.4-9.3 QG1 VAL 69 - HD2 LYS 58 far 0 82 0 - 8.1-10.6 HG3 LYS 52 - HD2 LYS 58 far 0 42 0 - 9.5-13.1 QG1 VAL 69 - HB2 GLN 50 far 0 80 0 - 10.0-11.8 Violated in 20 structures by 0.11 A. Peak 2128 from cnoeabs.peaks (1.25, 1.60, 28.69 ppm; 2.48 A): 2 out of 9 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 93 2.4-2.6 3.0=60, 1.8/1809=33...(15) HB ILE 61 - HD2 LYS 58 far 0 66 0 - 4.2-6.0 HG13 ILE 23 - HB2 GLN 50 far 0 71 0 - 6.2-8.7 HB ILE 61 - HG13 ILE 67 far 0 85 0 - 7.5-9.4 HD2 LYS 52 - HB2 GLN 50 far 0 82 0 - 7.7-8.8 HG12 ILE 28 - HD3 LYS 31 far 0 69 0 - 9.0-15.4 HD2 LYS 52 - HG13 ILE 67 far 0 100 0 - 9.3-11.5 HG12 ILE 28 - HD2 LYS 31 far 0 69 0 - 9.7-15.2 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): 1 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 far 0 81 0 - 3.7-5.2 HB3 LEU 55 - HD2 LYS 58 far 0 55 0 - 4.0-7.1 QG2 VAL 69 - HG13 ILE 67 far 0 90 0 - 5.4-5.9 QG2 ILE 28 - HD3 LYS 31 far 0 73 0 - 5.6-10.2 QG2 ILE 28 - HD2 LYS 31 far 0 73 0 - 5.9-10.1 QG2 VAL 6 - HD2 LYS 31 far 0 47 0 - 6.6-14.2 HG2 LYS 52 - HB2 GLN 50 far 0 80 0 - 6.7-9.2 QD1 LEU 109 - HD2 LYS 31 far 0 42 0 - 6.8-30.0 HB3 LEU 55 - HG13 ILE 67 far 0 73 0 - 7.2-9.0 HG2 LYS 52 - HG13 ILE 67 far 0 99 0 - 7.2-10.9 QG2 VAL 69 - HD2 LYS 58 far 0 70 0 - 7.3-9.9 QG2 ILE 23 - HB2 GLN 50 far 0 82 0 - 7.4-9.6 QG2 VAL 6 - HD3 LYS 31 far 0 47 0 - 7.6-13.9 QD2 LEU 36 - HB2 GLN 50 far 0 79 0 - 8.2-10.3 QG2 VAL 6 - HD2 LYS 58 far 0 47 0 - 8.3-13.6 QD1 LEU 109 - HD3 LYS 31 far 0 42 0 - 8.3-30.3 QG2 VAL 69 - HB2 GLN 50 far 0 68 0 - 8.4-10.0 QD1 ILE 11 - HD3 LYS 31 far 0 50 0 - 8.5-13.0 QD1 ILE 11 - HD2 LYS 31 far 0 50 0 - 8.9-13.1 QD2 LEU 36 - HG13 ILE 67 far 0 99 0 - 9.4-10.1 HG2 LYS 52 - HD2 LYS 58 far 0 82 0 - 9.6-13.0 QD1 ILE 67 - HD2 LYS 58 far 0 84 0 - 9.9-12.6 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 4.1-4.3 6898=100, 6895/3.0=80...(11) H GLN 49 - HB2 GLN 50 far 7 65 10 - 4.6-6.3 Violated in 6 structures by 0.01 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 2.5-3.5 6874/2.1=71, 2116/2.1=64...(26) H GLU 56 - QD1 ILE 67 far 0 100 0 - 6.4-8.1 Violated in 10 structures by 0.06 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 1.9-2.1 2109/2114=61...(26) HA GLU 56 - QD1 ILE 67 far 0 94 0 - 6.0-8.0 HA TRP 48 - QD1 ILE 67 far 0 94 0 - 8.5-9.5 HA THR 74 - QD1 ILE 67 far 0 94 0 - 9.6-10.4 Violated in 0 structures by 0.00 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 3.2-3.2 2.1/2135=72, 3.2=72...(22) HB3 GLU 56 - QD1 ILE 67 far 0 91 0 - 7.0-8.9 Violated in 20 structures by 0.33 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 1.9-2.5 2114=100, 2.1/2134=41...(26) HG3 LYS 52 - QD1 ILE 67 far 0 57 0 - 4.2-6.8 QG1 VAL 69 - QD1 ILE 67 far 0 99 0 - 6.1-6.8 Violated in 2 structures by 0.01 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 - 6.1-7.9 HB ILE 61 - QD1 ILE 67 far 0 85 0 - 7.1-8.8 HG2 LYS 58 - QD1 ILE 67 far 0 71 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (1.60, 0.80, 12.36 ppm; 2.56 A): 1 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 far 0 99 0 - 4.1-5.1 HB2 LEU 70 - QD1 ILE 67 far 0 99 0 - 4.3-5.1 HB2 LEU 55 - QD1 ILE 67 far 0 100 0 - 5.3-7.7 QB ALA 62 - QD1 ILE 67 far 0 90 0 - 6.2-6.9 HD2 LYS 58 - QD1 ILE 67 far 0 88 0 - 9.9-12.6 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 4.3-4.8 6896/2135=88...(10) H GLN 49 - QD1 ILE 67 far 0 87 0 - 9.7-10.5 Violated in 20 structures by 0.38 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 95 81 3.7-4.0 6890=32, 6891/3.6=31...(10) 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: HB3 ASN 68 + HA ASN 68 OK 95 100 100 95 2.8-2.9 3.0=63, 6926/3.6=28...(15) * HB2 ASN 68 + HA ASN 68 OK 91 100 100 91 2.2-2.2 3.0=63, 1.8/2152=25...(13) HB3 ASN 68 + HA ASP 65 OK 25 40 100 61 2.8-3.3 2158=19, 9779/3.0=17...(9) HB2 ASN 68 - HA ASP 65 far 0 40 0 - 4.3-4.9 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: * HB3 ASN 68 + HA ASN 68 OK 95 100 100 95 2.8-2.9 3.0=63, 6926/3.6=28...(15) HB2 ASN 68 + HA ASN 68 OK 91 100 100 91 2.2-2.2 3.0=63, 1.8/2152=25...(13) HB3 ASN 68 + HA ASP 65 OK 25 40 100 61 2.8-3.3 2158=19, 9779/3.0=17...(9) HB2 ASN 68 - HA ASP 65 far 0 40 0 - 4.3-4.9 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 7 assignments used, quality = 1.00: * HD21 ASN 68 + HA ASN 68 OK 100 100 100 100 5.0-5.1 4.4=92, 6910/3.0=84...(13) HD21 ASN 68 + HA ASP 65 OK 33 40 100 83 4.2-4.8 6909=33, 1.7/6915=29...(7) HE22 GLN 72 + HA ASN 68 OK 32 100 60 53 4.0-6.4 7002/6986=42, 6928/3.6=17 QD PHE 10 + HA ASP 65 OK 32 37 100 85 3.5-4.2 10728/3.0=39...(10) HE22 GLN 72 - HA ASP 65 far 0 39 0 - 7.5-10.8 QD PHE 10 - HA ASN 68 far 0 98 0 - 8.0-8.9 HH2 TRP 48 - HA ASN 68 far 0 90 0 - 9.5-10.4 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 4.3-4.4 4.4=72, 6914/3.0=57...(11) HD22 ASN 68 + HA ASP 65 OK 34 40 100 86 2.7-3.4 6915=34, 9775/4.6=32...(8) Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (7.68, 4.51, 56.73 ppm; 3.63 A): 2 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 OK 24 40 75 80 4.1-5.1 6920=28, 2188/9801=22...(10) 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...(10) H ILE 11 - HA ASP 65 far 0 27 0 - 7.4-8.3 H ASN 71 - HA ASP 65 far 0 40 0 - 7.8-8.4 H ILE 11 - HA ASN 68 far 0 81 0 - 9.4-10.4 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 = 0.75: * HB2 ASN 71 + HA ASN 68 OK 75 100 80 94 2.3-4.6 1.8/2149=55, 2255=45...(8) HB2 ASN 71 - HA ASP 65 far 0 40 0 - 8.0-10.1 Violated in 7 structures by 0.36 A. Peak 2149 from cnoeabs.peaks (3.11, 4.51, 56.73 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASN 71 + HA ASN 68 OK 99 100 100 99 2.2-4.0 1.8/2148=82, 2263=43...(8) HB3 ASN 71 - HA ASP 65 far 0 40 0 - 7.9-9.8 HB2 HIS 7 - HA ASP 65 far 0 39 0 - 9.9-12.9 Violated in 13 structures by 0.25 A. Peak 2150 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 3 out of 6 assignments used, quality = 0.97: HA ASP 65 + HB3 ASN 68 OK 83 100 100 83 2.8-3.3 2009=35, 3.0/9779=22...(9) HA ASN 68 + HB3 ASN 68 OK 60 61 100 98 2.8-2.9 3.0=82, 3.6/6926=34...(15) HA ASN 68 + HB2 ASN 68 OK 59 61 100 96 2.2-2.2 3.0=82, 3.0/6902=24...(13) ! HA ASP 65 - HB2 ASN 68 far 0 100 0 - 4.3-4.9 HA ILE 11 - HB3 ASN 68 far 0 88 0 - 6.9-8.2 HA ILE 11 - HB2 ASN 68 far 0 88 0 - 7.2-8.7 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 97 100 100 97 2.1-2.1 6902=52, 6905/6927=38...(18) * H ASN 68 + HB2 ASN 68 OK 93 100 100 93 3.1-3.2 6901=48, 6901/1.8=36...(14) 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 + HB3 ASN 68 OK 97 100 100 97 2.8-2.9 3.0=73, 3.6/6926=31...(15) * HA ASN 68 + HB2 ASN 68 OK 95 100 100 95 2.2-2.2 3.0=73, 2142/1.8=31...(13) HA ASP 65 + HB3 ASN 68 OK 38 61 100 61 2.8-3.3 3.0/9779=20, 2009=19...(8) HA ASP 65 - HB2 ASN 68 far 0 61 0 - 4.3-4.9 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): 2 out of 6 assignments used, quality = 1.00: HD21 ASN 68 + HB3 ASN 68 OK 100 100 100 100 3.5-3.5 3.5=100 * HD21 ASN 68 + HB2 ASN 68 OK 100 100 100 100 4.0-4.0 3.5=100 HE22 GLN 72 - HB2 ASN 68 far 5 100 5 - 4.3-6.9 HE22 GLN 72 - HB3 ASN 68 far 0 100 0 - 4.9-8.0 QD PHE 10 - HB3 ASN 68 far 0 98 0 - 5.5-6.5 QD PHE 10 - HB2 ASN 68 far 0 98 0 - 6.7-7.9 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 2.2-2.2 3.5=76, 1.7/6910=75...(11) * HD22 ASN 68 + HB2 ASN 68 OK 99 100 100 99 3.4-3.4 3.5=76, ~6911=45...(9) 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 100 100 100 100 2.8-3.0 6926=100, 2188/9804=41...(13) * H VAL 69 + HB2 ASN 68 OK 43 100 45 95 3.9-4.0 6927/1.8=70, 6905/3.8=36...(9) Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 3 out of 6 assignments used, quality = 0.97: * HA ASP 65 + HB3 ASN 68 OK 83 100 100 83 2.8-3.3 2009=35, 3.0/9779=22...(9) HA ASN 68 + HB3 ASN 68 OK 60 61 100 98 2.8-2.9 3.0=82, 3.6/6926=34...(15) HA ASN 68 + HB2 ASN 68 OK 59 61 100 96 2.2-2.2 3.0=82, 3.0/6902=24...(13) HA ASP 65 - HB2 ASN 68 far 0 100 0 - 4.3-4.9 HA ILE 11 - HB3 ASN 68 far 0 88 0 - 6.9-8.2 HA ILE 11 - HB2 ASN 68 far 0 88 0 - 7.2-8.7 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 97 100 100 97 2.1-2.1 6902=52, 6905/6927=38...(18) H ASN 68 + HB2 ASN 68 OK 93 100 100 93 3.1-3.2 6901=48, 6901/1.8=36...(14) 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 + HB3 ASN 68 OK 97 100 100 97 2.8-2.9 3.0=73, 3.6/6926=31...(15) HA ASN 68 + HB2 ASN 68 OK 95 100 100 95 2.2-2.2 3.0=73, 2142/1.8=31...(13) HA ASP 65 + HB3 ASN 68 OK 38 61 100 61 2.8-3.3 3.0/9779=20, 2009=19...(8) HA ASP 65 - HB2 ASN 68 far 0 61 0 - 4.3-4.9 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): 2 out of 6 assignments used, quality = 1.00: * HD21 ASN 68 + HB3 ASN 68 OK 100 100 100 100 3.5-3.5 3.5=100 HD21 ASN 68 + HB2 ASN 68 OK 100 100 100 100 4.0-4.0 3.5=100 HE22 GLN 72 - HB2 ASN 68 far 5 100 5 - 4.3-6.9 HE22 GLN 72 - HB3 ASN 68 far 0 100 0 - 4.9-8.0 QD PHE 10 - HB3 ASN 68 far 0 98 0 - 5.5-6.5 QD PHE 10 - HB2 ASN 68 far 0 98 0 - 6.7-7.9 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 2.2-2.2 3.5=76, 1.7/6910=75...(11) HD22 ASN 68 + HB2 ASN 68 OK 99 100 100 99 3.4-3.4 3.5=76, ~6911=45...(9) 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 100 100 100 100 2.8-3.0 6926=100, 2188/9804=41...(13) H VAL 69 + HB2 ASN 68 OK 43 100 45 95 3.9-4.0 6927/1.8=70, 6905/3.8=36...(9) 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 2.8-2.8 3.0=100 H LEU 51 - HA VAL 69 far 0 98 0 - 9.9-11.2 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): 2 out of 5 assignments used, quality = 1.00: * HB VAL 69 + HA VAL 69 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLN 72 + HA VAL 69 OK 36 92 40 98 2.8-5.3 1.8/2293=53, 3.0/2174=48...(11) HB3 GLU 101 - HA VAL 69 far 0 85 0 - 5.1-7.0 HB3 LEU 70 - HA VAL 69 far 0 88 0 - 5.7-6.1 HG2 PRO 100 - HA VAL 69 far 0 99 0 - 9.6-12.0 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 3.2-3.2 3.2=100 QD2 LEU 36 - HA VAL 69 far 0 99 0 - 7.0-8.1 QD1 ILE 23 - HA VAL 69 far 0 85 0 - 7.0-7.8 QD1 ILE 67 - HA VAL 69 far 0 90 0 - 7.3-7.9 QD1 ILE 11 - HA VAL 69 far 0 98 0 - 7.5-8.5 QG2 ILE 23 - HA VAL 69 far 0 87 0 - 7.8-8.7 HB3 LEU 55 - HA VAL 69 far 0 99 0 - 8.8-9.2 HG2 LYS 52 - HA VAL 69 far 0 97 0 - 9.1-12.0 QG2 ILE 28 - HA VAL 69 far 0 100 0 - 9.8-10.9 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 2.3-2.4 2189=100, 2.1/2183=67...(14) QD1 LEU 51 - HA VAL 69 far 0 68 0 - 4.8-7.3 QG2 VAL 103 - HA VAL 69 far 0 100 0 - 6.5-9.5 QG2 ILE 67 - HA VAL 69 far 0 99 0 - 6.5-6.8 QG1 VAL 103 - HA VAL 69 far 0 91 0 - 6.7-10.1 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 - 6.9-8.0 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 3.3-4.0 6987=100, 7003/7022=62...(13) HD22 ASN 71 - HA VAL 69 far 0 90 0 - 6.6-9.0 H VAL 102 - HA VAL 69 far 0 100 0 - 7.0-9.6 Violated in 1 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (1.99, 3.86, 65.82 ppm; 3.33 A): 2 out of 3 assignments used, quality = 0.95: HB VAL 69 + HA VAL 69 OK 92 92 100 100 2.4-2.5 3.0=100 * HB2 GLN 72 + HA VAL 69 OK 39 100 40 99 2.8-5.3 1.8/2293=53, 3.0/2174=48...(11) HG2 PRO 100 - HA VAL 69 far 0 77 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (2.28, 3.86, 65.82 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.95: HG2 GLN 72 + HA VAL 69 OK 95 96 100 99 1.9-3.4 1.8/9873=59, 9872=55...(13) ! HB3 GLN 72 - HA VAL 69 far 15 100 15 - 3.3-5.0 HG3 GLU 101 - HA VAL 69 far 0 100 0 - 6.9-9.3 HG2 GLU 101 - HA VAL 69 far 0 100 0 - 7.5-9.9 HB2 GLU 75 - HA VAL 69 far 0 99 0 - 8.4-9.5 HB3 GLU 75 - HA VAL 69 far 0 100 0 - 9.8-10.9 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 4 assignments used, quality = 0.60: * HA ARG 66 + HB VAL 69 OK 60 100 60 100 4.6-5.5 8454/2.1=84, 8455/2.1=80...(10) HA LEU 51 - HB VAL 69 far 0 98 0 - 6.5-7.9 HA ARG 66 - HB2 GLN 27 far 0 80 0 - 8.0-9.4 HA ARG 66 - HB3 GLN 27 far 0 80 0 - 8.7-10.9 Violated in 20 structures by 0.91 A. Peak 2176 from cnoeabs.peaks (7.68, 1.97, 31.29 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 69 + HB VAL 69 OK 100 100 100 100 3.6-3.6 6931=99, 2188/2.1=70...(11) H LEU 51 - HB VAL 69 far 0 98 0 - 7.9-9.4 H VAL 69 - HB2 GLN 27 far 0 80 0 - 9.8-11.1 Violated in 20 structures by 0.51 A. Peak 2177 from cnoeabs.peaks (3.86, 1.97, 31.29 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 69 + HB VAL 69 OK 100 100 100 100 2.4-2.5 3.0=100 HA ILE 61 - HB2 GLN 27 far 0 46 0 - 6.5-7.7 HA ILE 61 - HB3 GLN 27 far 0 45 0 - 7.8-9.4 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 23 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 71 77 100 92 1.9-3.5 2.1/8253=25...(26) QD2 LEU 36 + HB3 GLN 27 OK 70 76 100 93 2.7-3.5 2.1/8253=24...(27) QD2 LEU 36 - HB VAL 69 far 0 99 0 - 5.2-6.3 QD1 ILE 11 - HB3 GLN 27 far 0 74 0 - 5.5-6.8 QD1 ILE 23 - HB VAL 69 far 0 85 0 - 6.0-7.0 QD1 ILE 11 - HB2 GLN 27 far 0 75 0 - 6.0-7.1 QG2 ILE 28 - HB2 GLN 27 far 0 80 0 - 6.3-6.9 HB3 LEU 55 - HB2 GLN 27 far 0 77 0 - 6.6-9.1 QG1 VAL 29 - HB3 GLN 27 far 0 59 0 - 6.7-7.3 QG2 ILE 28 - HB3 GLN 27 far 0 79 0 - 6.8-7.0 QG1 VAL 29 - HB2 GLN 27 far 0 59 0 - 6.8-7.6 HB3 LEU 55 - HB VAL 69 far 0 99 0 - 6.9-7.7 QG2 VAL 69 - HB2 GLN 27 far 0 80 0 - 7.0-8.0 QD1 ILE 67 - HB VAL 69 far 0 90 0 - 7.2-8.1 QG2 ILE 23 - HB VAL 69 far 0 87 0 - 7.3-8.4 QD1 ILE 11 - HB VAL 69 far 0 98 0 - 7.4-8.2 HG2 LYS 52 - HB VAL 69 far 0 97 0 - 7.7-10.6 QD2 LEU 109 - HB3 GLN 27 far 0 61 0 - 7.9-27.0 QG2 VAL 69 - HB3 GLN 27 far 0 80 0 - 8.0-9.1 HB3 LEU 55 - HB3 GLN 27 far 0 77 0 - 8.0-10.5 QD2 LEU 109 - HB2 GLN 27 far 0 62 0 - 9.4-27.6 QG2 ILE 28 - HB VAL 69 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (0.89, 1.97, 31.29 ppm; 2.83 A): 2 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 OK 42 68 80 79 2.8-5.6 ~11169=27, 2186/2.1=23...(12) QG1 VAL 69 - HB2 GLN 27 far 0 80 0 - 6.0-7.0 QG1 VAL 103 - HB VAL 69 far 0 91 0 - 6.3-10.1 QG2 VAL 103 - HB VAL 69 far 0 100 0 - 6.7-10.0 QG1 VAL 69 - HB3 GLN 27 far 0 80 0 - 6.7-8.0 QD1 LEU 51 - HB2 GLN 27 far 0 47 0 - 7.3-10.5 QG2 ILE 67 - HB VAL 69 far 0 99 0 - 7.3-7.7 QD1 LEU 51 - HB3 GLN 27 far 0 47 0 - 7.6-9.7 QG1 VAL 103 - HB3 GLN 27 far 0 66 0 - 8.4-10.9 QG2 VAL 103 - HB3 GLN 27 far 0 79 0 - 8.6-11.6 QG1 VAL 103 - HB2 GLN 27 far 0 67 0 - 8.8-11.6 QG2 VAL 103 - HB2 GLN 27 far 0 80 0 - 8.9-12.0 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 6 assignments used, quality = 1.00: * H LEU 70 + HB VAL 69 OK 100 100 100 100 3.6-3.9 6945/2.1=72, 6944/2.1=69...(11) H PHE 10 - HB2 GLN 27 far 0 80 0 - 6.3-7.0 H PHE 10 - HB VAL 69 far 0 100 0 - 6.9-8.2 H VAL 29 - HB2 GLN 27 far 0 67 0 - 6.9-7.5 H VAL 29 - HB3 GLN 27 far 0 66 0 - 7.0-7.4 H PHE 10 - HB3 GLN 27 far 0 80 0 - 7.4-8.0 Violated in 20 structures by 0.21 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 1.9-2.4 6932=89, 2188/2.1=76...(21) H LEU 51 - QG2 VAL 69 far 0 98 0 - 6.0-7.4 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 3.2-3.2 3.2=83, 2189/2.1=67...(16) HA ILE 61 - QG2 VAL 69 far 0 65 0 - 7.1-8.4 Violated in 20 structures by 0.19 A. Peak 2184 from cnoeabs.peaks (1.97, 0.78, 22.09 ppm; 2.80 A): 2 out of 8 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 70 88 85 93 3.6-4.0 2.9/11285=44...(14) HB2 GLN 72 - QG2 VAL 69 far 0 92 0 - 5.1-7.3 HB2 GLU 54 - QG2 VAL 69 far 0 96 0 - 6.1-7.0 HB2 GLN 27 - QG2 VAL 69 far 0 100 0 - 7.0-8.0 HB3 GLU 101 - QG2 VAL 69 far 0 85 0 - 7.4-9.0 HB3 GLN 27 - QG2 VAL 69 far 0 100 0 - 8.0-9.1 HB3 GLU 63 - QG2 VAL 69 far 0 79 0 - 8.2-9.0 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 50 68 90 82 2.3-4.7 2.1/11169=45, 9402=23...(11) QG2 ILE 67 - QG2 VAL 69 far 0 99 0 - 4.7-5.3 QG1 VAL 103 - QG2 VAL 69 far 0 91 0 - 6.9-10.1 QG2 VAL 103 - QG2 VAL 69 far 0 100 0 - 7.3-10.0 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 1.8-2.1 6944=100, 6945/2.1=72...(21) H PHE 10 - QG2 VAL 69 far 0 100 0 - 6.0-7.3 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 1.9-2.3 6933=89, 2176/2.1=50...(13) H LEU 51 - QG1 VAL 69 far 0 98 0 - 8.1-9.5 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 2.3-2.4 2170=72, 2183/2.1=55...(14) HA ILE 61 - QG1 VAL 69 far 0 65 0 - 7.1-8.0 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 10 assignments used, quality = 1.00: * HB VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 72 - QG1 VAL 69 far 0 92 0 - 4.4-6.6 HB3 GLU 101 - QG1 VAL 69 far 0 85 0 - 5.8-7.5 HB3 LEU 70 - QG1 VAL 69 far 0 88 0 - 5.8-6.2 HB2 GLN 27 - QG1 VAL 69 far 0 100 0 - 6.0-7.0 HB3 GLN 27 - QG1 VAL 69 far 0 100 0 - 6.7-8.0 HB2 GLU 54 - QG1 VAL 69 far 0 96 0 - 7.2-8.1 HB3 GLU 63 - QG1 VAL 69 far 0 79 0 - 9.2-9.6 HG2 PRO 100 - QG1 VAL 69 far 0 99 0 - 9.6-11.6 HB3 PRO 100 - QG1 VAL 69 far 0 88 0 - 10.0-11.8 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 9 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 0 99 0 - 3.9-4.8 HB3 LEU 55 - QG1 VAL 69 far 0 99 0 - 5.4-6.2 QD1 ILE 11 - QG1 VAL 69 far 0 98 0 - 5.4-6.1 QD1 ILE 67 - QG1 VAL 69 far 0 90 0 - 6.1-6.8 QD1 ILE 23 - QG1 VAL 69 far 0 85 0 - 6.6-7.5 QG2 ILE 28 - QG1 VAL 69 far 0 100 0 - 6.8-7.8 QG2 ILE 23 - QG1 VAL 69 far 0 87 0 - 7.6-8.4 HG2 LYS 52 - QG1 VAL 69 far 0 97 0 - 7.6-10.1 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 3.8-4.0 6945=100, 6944/2.1=62...(12) H PHE 10 + QG1 VAL 69 OK 29 100 30 95 3.9-5.0 6074/8452=48...(7) H VAL 29 - QG1 VAL 69 far 0 91 0 - 9.2-10.1 Violated in 20 structures by 0.33 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 - 6.5-8.5 HG13 ILE 77 - HA LEU 70 far 0 71 0 - 7.3-8.1 HB2 LEU 55 - HA LEU 70 far 0 100 0 - 7.6-9.3 HG13 ILE 67 - HA LEU 70 far 0 99 0 - 8.1-8.9 HB2 GLN 50 - HA LEU 70 far 0 93 0 - 9.8-11.4 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 88 88 100 99 4.3-4.6 2.1/9799=72, 2181/3.0=56...(15) HB3 GLU 101 - HA LEU 70 far 0 100 0 - 8.5-10.4 HB2 GLU 54 - HA LEU 70 far 0 99 0 - 9.8-10.6 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, 2.1/2200=72...(20) HB3 LYS 52 - HA LEU 70 far 0 73 0 - 5.4-8.3 QB ALA 47 - HA LEU 70 far 0 100 0 - 7.1-7.9 HB ILE 77 - HA LEU 70 far 0 70 0 - 7.7-8.6 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 2.0-2.3 2231=100, 2.1/2200=51...(28) Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (0.42, 3.95, 57.67 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HA LEU 70 OK 100 100 100 100 3.9-3.9 2239=89, 2.1/2231=86...(17) QD1 LEU 55 - HA LEU 70 far 0 99 0 - 5.0-5.6 Violated in 20 structures by 0.19 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 3.5-3.5 3.6=100 H ALA 24 - HA LEU 70 far 0 92 0 - 7.7-8.8 H ILE 11 - HA LEU 70 far 0 81 0 - 9.1-10.3 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 3.2-3.6 7023=100, 2328/2327=81...(13) H TRP 48 - HA LEU 70 far 0 71 0 - 7.4-8.1 H ILE 77 - HA LEU 70 far 0 70 0 - 8.0-8.5 H ASP 53 - HA LEU 70 far 0 100 0 - 8.2-9.5 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 2.1-2.9 2327=100, 2328/7023=46...(16) HG LEU 12 - HA LEU 70 far 0 100 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (3.56, 1.61, 40.19 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + HB2 LEU 70 OK 100 100 100 100 3.9-4.5 2098/1.8=93, 8426/3.1=77...(12) HA TRP 48 - HB2 LEU 70 far 9 94 10 - 5.2-6.1 HA THR 74 - HB2 LEU 70 far 0 94 0 - 6.2-7.0 HA GLU 56 - HB2 LEU 70 far 0 94 0 - 10.0-11.3 Violated in 5 structures by 0.03 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 - 6.3-6.6 HB2 GLU 56 - HB2 LEU 70 far 0 68 0 - 9.5-11.1 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 44 73 60 99 4.3-7.1 10431/3.1=41, ~10430=35...(20) QB ALA 47 - HB2 LEU 70 far 0 100 0 - 7.9-8.7 HB ILE 77 - HB2 LEU 70 far 0 70 0 - 8.6-9.2 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 2.2-2.4 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): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.4-2.6 3.1=100 QD1 LEU 55 - HB2 LEU 70 far 0 99 0 - 5.6-6.3 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 2 assignments used, quality = 1.00: * H ASN 71 + HB2 LEU 70 OK 100 100 100 100 3.5-4.0 4.6=100 H ALA 24 - HB2 LEU 70 far 0 92 0 - 9.9-11.0 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 2.3-3.2 2098=100, 8426/3.1=73...(14) HA TRP 48 - HB3 LEU 70 far 0 94 0 - 6.7-7.6 HA THR 74 - HB3 LEU 70 far 0 94 0 - 7.5-8.2 HA GLU 56 - HB3 LEU 70 far 0 94 0 - 9.6-11.2 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 2.4-2.8 4.0=98, 6947/1.8=89...(15) H PHE 79 - HB ILE 90 far 0 45 0 - 9.3-14.5 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 HB2 ARG 66 - HB3 LEU 70 far 0 95 0 - 5.4-7.7 HG13 ILE 67 - HB3 LEU 70 far 0 99 0 - 5.4-6.2 HB2 LEU 55 - HB3 LEU 70 far 0 100 0 - 7.0-8.9 QB ALA 62 - HB3 LEU 70 far 0 77 0 - 9.6-10.5 HG13 ILE 77 - HB3 LEU 70 far 0 71 0 - 9.7-10.7 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): 1 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 HB2 LYS 88 - HB ILE 90 far 3 26 10 - 4.1-8.3 HB3 LYS 52 - HB3 LEU 70 far 0 73 0 - 5.1-8.0 QB ALA 47 - HB3 LEU 70 far 0 100 0 - 9.2-10.0 HB ILE 77 - HB3 LEU 70 far 0 70 0 - 9.7-10.7 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): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 55 - HB3 LEU 70 far 0 99 0 - 5.0-5.7 QD2 LEU 15 - HB ILE 90 far 0 41 0 - 9.0-13.6 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 2.5-3.0 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 1.9-2.5 6949=100, 6951/2.1=86...(16) H PHE 10 - HG LEU 70 far 0 100 0 - 10.0-11.1 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): 1 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 far 9 95 10 - 3.7-5.7 HG13 ILE 67 - HG LEU 70 far 0 99 0 - 4.8-6.9 HB2 LEU 55 - HG LEU 70 far 0 100 0 - 4.9-6.8 QB ALA 62 - HG LEU 70 far 0 77 0 - 8.6-9.4 HD2 LYS 58 - HG LEU 70 far 0 96 0 - 9.5-13.4 HB2 GLN 50 - HG LEU 70 far 0 93 0 - 10.0-11.4 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 6 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 79 88 90 100 4.2-5.2 2.1/11285=95...(15) HB2 GLU 56 - HG LEU 70 far 0 68 0 - 7.9-9.4 HB2 GLU 54 - HG LEU 70 far 0 99 0 - 8.3-9.7 HB3 GLU 63 - HG LEU 70 far 0 100 0 - 9.3-10.6 HB3 GLU 101 - HG LEU 70 far 0 100 0 - 9.9-11.8 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 87 99 100 88 2.9-3.7 8350=48, 8566/2.1=27...(10) 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 3.7-4.5 6959/6949=77, 6963=75...(10) H ILE 11 - HG LEU 70 far 0 81 0 - 8.7-10.1 H ALA 24 - HG LEU 70 far 0 92 0 - 9.1-11.1 Violated in 18 structures by 0.16 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...(18) HE3 TRP 42 - QD2 LEU 70 far 0 99 0 - 8.5-10.2 H PHE 10 - QD2 LEU 70 far 0 100 0 - 9.2-11.0 Violated in 18 structures by 0.09 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 2.0-2.3 2199=81, 2200/2.1=44...(28) Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.61, -0.14, 20.06 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.2-2.4 3.1=100 HB2 ARG 66 - QD2 LEU 70 far 5 95 5 - 4.0-6.1 HB2 LEU 55 - QD2 LEU 70 far 0 100 0 - 4.3-6.6 HG13 ILE 67 - QD2 LEU 70 far 0 99 0 - 5.6-7.4 HB2 GLN 50 - QD2 LEU 70 far 0 93 0 - 6.6-7.6 HG13 ILE 77 - QD2 LEU 70 far 0 71 0 - 7.3-7.9 HD2 LYS 58 - QD2 LEU 70 far 0 96 0 - 7.9-11.0 QB ALA 62 - QD2 LEU 70 far 0 77 0 - 8.2-9.4 HB ILE 11 - QD2 LEU 70 far 0 85 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (1.95, -0.14, 20.06 ppm; 3.57 A): 1 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 far 9 88 10 - 3.7-5.1 HB2 GLU 56 - QD2 LEU 70 far 0 68 0 - 6.1-7.4 HB2 GLU 54 - QD2 LEU 70 far 0 99 0 - 6.3-7.1 HB3 GLU 101 - QD2 LEU 70 far 0 100 0 - 8.8-10.6 HB3 GLU 63 - QD2 LEU 70 far 0 100 0 - 9.3-10.5 HB2 GLN 27 - QD2 LEU 70 far 0 84 0 - 9.6-11.1 HB3 GLN 27 - QD2 LEU 70 far 0 79 0 - 10.0-12.0 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 58 73 80 99 1.9-4.2 3.0/8464=41, 4.0/8327=28...(26) QB ALA 47 - QD2 LEU 70 far 0 100 0 - 5.5-6.6 HB ILE 77 - QD2 LEU 70 far 0 70 0 - 7.7-8.5 QB ALA 57 - QD2 LEU 70 far 0 97 0 - 7.8-8.7 HG3 LYS 58 - QD2 LEU 70 far 0 59 0 - 8.3-11.4 HB2 LEU 36 - QD2 LEU 70 far 0 75 0 - 9.0-10.5 HG13 ILE 11 - QD2 LEU 70 far 0 100 0 - 9.7-11.4 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): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 55 - QD2 LEU 70 far 10 99 10 - 2.4-4.2 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 4.4-4.9 6964=100, 6965/2.1=87...(13) H ALA 24 - QD2 LEU 70 far 0 92 0 - 7.1-8.0 H ILE 11 - QD2 LEU 70 far 0 81 0 - 7.6-9.0 Violated in 8 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 3.3-3.6 6951=100, 6949/2.1=81...(16) H LEU 70 + QD1 LEU 55 OK 80 85 100 94 4.0-4.6 6945/8451=66...(7) H PHE 10 - QD1 LEU 55 far 0 85 0 - 6.1-7.6 H PHE 10 - QD1 LEU 70 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (3.95, 0.42, 25.38 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 70 + QD1 LEU 70 OK 100 100 100 100 3.9-3.9 2200=100, 2231/2.1=89...(17) HA LEU 70 - QD1 LEU 55 far 0 85 0 - 5.0-5.6 Violated in 20 structures by 0.05 A. Peak 2240 from cnoeabs.peaks (1.61, 0.42, 25.38 ppm; 3.01 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.4-2.6 3.1=94, 6947/6951=39...(12) HB2 LEU 55 + QD1 LEU 55 OK 83 85 100 98 2.1-2.6 3.1=88, 4.0/6706=29...(20) HB2 ARG 66 + QD1 LEU 55 OK 74 76 100 97 1.9-2.9 2036/2.1=21, 3.0/8421=21...(39) HB2 ARG 66 + QD1 LEU 70 OK 58 95 75 81 2.7-4.9 2.9/9712=25, 2.9/9710=23...(13) HB2 LEU 55 - QD1 LEU 70 far 15 100 15 - 3.8-6.0 HG13 ILE 67 - QD1 LEU 70 far 15 99 15 - 3.5-4.9 HD2 LYS 58 - QD1 LEU 55 far 0 78 0 - 5.1-7.7 HG13 ILE 67 - QD1 LEU 55 far 0 83 0 - 5.5-6.8 HB2 LEU 70 - QD1 LEU 55 far 0 85 0 - 5.6-6.3 QB ALA 62 - QD1 LEU 55 far 0 59 0 - 5.7-6.5 QB ALA 62 - QD1 LEU 70 far 0 77 0 - 7.4-8.1 HB ILE 11 - QD1 LEU 55 far 0 66 0 - 7.5-8.7 HB2 GLN 50 - QD1 LEU 55 far 0 74 0 - 7.9-9.4 HD2 LYS 58 - QD1 LEU 70 far 0 96 0 - 8.0-11.7 HB ILE 28 - QD1 LEU 55 far 0 79 0 - 8.1-9.7 HB2 GLN 50 - QD1 LEU 70 far 0 93 0 - 8.8-9.5 HG13 ILE 77 - QD1 LEU 70 far 0 71 0 - 9.5-10.0 HB3 LYS 13 - QD1 LEU 55 far 0 84 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.95, 0.42, 25.38 ppm; 3.27 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.0-2.3 3.1=100 HB VAL 69 + QD1 LEU 55 OK 68 69 100 98 3.3-3.9 2.1/8451=74, 10472=62...(18) HB2 GLU 54 - QD1 LEU 55 far 0 83 0 - 4.7-5.2 HB3 LEU 70 - QD1 LEU 55 far 0 85 0 - 5.0-5.7 HB2 GLN 27 - QD1 LEU 55 far 0 65 0 - 5.4-6.9 HB VAL 69 - QD1 LEU 70 far 0 88 0 - 5.4-6.2 HB2 GLU 56 - QD1 LEU 70 far 0 68 0 - 5.6-6.9 HB2 GLU 56 - QD1 LEU 55 far 0 51 0 - 6.0-6.5 HB3 GLN 27 - QD1 LEU 55 far 0 60 0 - 6.5-7.5 HB3 GLU 63 - QD1 LEU 70 far 0 100 0 - 7.3-8.1 HB2 GLU 54 - QD1 LEU 70 far 0 99 0 - 7.5-8.6 HB3 GLU 63 - QD1 LEU 55 far 0 84 0 - 8.0-8.9 HB3 GLU 101 - QD1 LEU 55 far 0 85 0 - 9.4-11.1 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 13 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 65 85 100 76 2.9-3.7 2228=32, 11285/8450=19...(10) HB3 LYS 52 + QD1 LEU 70 OK 62 73 85 100 1.9-4.6 2.9/10432=40...(25) HB3 LYS 52 - QD1 LEU 55 far 0 56 0 - 4.6-6.5 HG3 LYS 58 - QD1 LEU 55 far 0 44 0 - 5.0-7.3 HB2 LEU 36 - QD1 LEU 55 far 0 57 0 - 5.4-7.0 QB ALA 57 - QD1 LEU 55 far 0 79 0 - 6.6-6.8 HG13 ILE 11 - QD1 LEU 55 far 0 84 0 - 7.2-8.5 QB ALA 47 - QD1 LEU 70 far 0 100 0 - 7.7-8.4 QB ALA 57 - QD1 LEU 70 far 0 97 0 - 7.8-8.8 QB ALA 47 - QD1 LEU 55 far 0 85 0 - 8.0-9.1 HG3 LYS 58 - QD1 LEU 70 far 0 59 0 - 8.1-11.2 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 2.0-2.1 2.1=100 QD2 LEU 70 + QD1 LEU 55 OK 34 85 55 73 2.4-4.2 2.1/2228=20...(12) 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): 2 out of 6 assignments used, quality = 1.00: * H ASN 71 + QD1 LEU 70 OK 100 100 100 100 4.3-4.6 4.9=100 H ILE 11 + QD1 LEU 55 OK 51 62 95 87 4.8-6.3 9796/8451=65...(7) H ASN 71 - QD1 LEU 55 far 0 85 0 - 6.2-6.7 H ALA 24 - QD1 LEU 55 far 0 73 0 - 7.7-8.7 H ILE 11 - QD1 LEU 70 far 0 81 0 - 9.0-10.3 H ALA 24 - QD1 LEU 70 far 0 92 0 - 9.4-10.5 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 2.6-2.9 3.0=100 HE2 LYS 52 - HA ASN 71 far 0 100 0 - 8.2-9.7 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 2 assignments used, quality = 1.00: * HB3 ASN 71 + HA ASN 71 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 PHE 99 - HA ASN 71 far 0 100 0 - 9.6-10.8 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 4.1-4.4 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 3 assignments used, quality = 1.00: * H GLN 72 + HA ASN 71 OK 100 100 100 100 3.4-3.6 3.6=100 HD22 ASN 71 + HA ASN 71 OK 88 90 100 99 3.9-4.6 4.4=64, 1.7/2250=59...(10) H VAL 102 - HA ASN 71 far 0 100 0 - 9.8-11.9 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 2.9-3.5 2339=88, 2.1/9854=57...(8) Violated in 9 structures by 0.05 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 2.3-4.6 2148=100, 2149/1.8=87...(9) HA ASP 65 - HB2 ASN 71 far 0 61 0 - 8.0-10.1 Violated in 4 structures by 0.09 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 2.1-3.6 6967=100, 6968/1.8=81...(10) Violated in 2 structures by 0.01 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 2.6-2.9 3.0=100 HA ILE 11 - HB2 ASN 71 far 0 85 0 - 8.9-10.8 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 2 assignments used, quality = 1.00: * HB3 ASN 71 + HB2 ASN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 99 - HB2 ASN 71 far 0 100 0 - 8.1-11.1 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 2.2-3.8 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 2.1-3.8 3.5=80, 2269/1.8=36...(9) H GLN 72 + HB2 ASN 71 OK 85 90 100 95 2.7-3.6 6992=70, 6993/1.8=57...(5) H VAL 102 - HB2 ASN 71 far 0 82 0 - 8.8-11.7 Violated in 4 structures by 0.01 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 2.7-3.6 6992=79, 6993/1.8=64...(5) HD22 ASN 71 + HB2 ASN 71 OK 87 90 100 97 2.1-3.8 3.5=80, 2270/1.8=32...(9) H VAL 102 - HB2 ASN 71 far 0 100 0 - 8.8-11.7 Violated in 4 structures by 0.01 A. Peak 2263 from cnoeabs.peaks (4.51, 3.11, 37.10 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 68 + HB3 ASN 71 OK 100 100 100 100 2.2-4.0 2149=100, 2148/1.8=90...(9) HA LYS 88 + HB3 ASN 87 OK 83 96 100 87 4.3-4.5 3.0/3390=54, ~3383=36...(6) HA GLN 89 - HB3 ASN 87 far 0 97 0 - 7.2-8.2 HA ASP 65 - HB3 ASN 71 far 0 61 0 - 7.9-9.8 Violated in 2 structures by 0.00 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 2.1-3.5 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 2.7-3.0 3.0=100 HA ILE 11 - HB3 ASN 71 far 0 85 0 - 9.1-11.4 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 - 9.4-12.1 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 2.2-3.9 3.5=100 HD21 ASN 87 + HB3 ASN 87 OK 91 91 100 100 3.7-3.9 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 2.2-3.8 3.5=86, 2261/1.8=39...(9) H GLN 72 + HB3 ASN 71 OK 87 90 100 98 2.5-3.6 6993=78, 6992/1.8=58...(7) H VAL 102 - HB3 ASN 71 far 0 82 0 - 8.4-11.3 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 2.5-3.6 6993=87, 6992/1.8=65...(7) HD22 ASN 71 + HB3 ASN 71 OK 88 90 100 98 2.2-3.8 3.5=86, 2262/1.8=34...(9) H VAL 102 - HB3 ASN 71 far 0 100 0 - 8.4-11.3 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 - 5.3-7.3 HD22 ASN 71 - HA GLN 72 far 0 90 0 - 6.8-7.9 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 2.3-3.0 3.0=100 HG2 PRO 100 - HA GLN 72 far 0 77 0 - 6.7-9.0 HB VAL 69 - HA GLN 72 far 0 92 0 - 7.0-8.1 HG3 PRO 100 - HA GLN 72 far 0 77 0 - 8.0-10.5 HB3 PRO 100 - HA GLN 72 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (2.28, 4.18, 58.89 ppm; 2.75 A): 2 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...(25) HB2 GLU 75 + HA GLN 72 OK 48 99 60 80 3.0-4.0 3.0/10922=31, 2360=29...(9) HG2 GLN 72 - HA GLN 72 far 0 96 0 - 3.7-4.1 HG3 GLU 101 - HA GLN 72 far 0 100 0 - 4.1-6.4 HB3 GLU 75 - HA GLN 72 far 0 100 0 - 4.4-5.3 HG2 GLU 101 - HA GLN 72 far 0 100 0 - 5.7-8.1 Violated in 2 structures by 0.01 A. Peak 2275 from cnoeabs.peaks (2.29, 4.18, 58.89 ppm; 2.75 A): 2 out of 6 assignments used, quality = 0.97: HB3 GLN 72 + HA GLN 72 OK 95 96 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(25) HB2 GLU 75 + HA GLN 72 OK 41 87 60 78 3.0-4.0 3.0/10922=31...(9) ! HG2 GLN 72 - HA GLN 72 far 0 100 0 - 3.7-4.1 HG3 GLU 101 - HA GLN 72 far 0 99 0 - 4.1-6.4 HB3 GLU 75 - HA GLN 72 far 0 88 0 - 4.4-5.3 HG2 GLU 101 - HA GLN 72 far 0 98 0 - 5.7-8.1 Violated in 2 structures by 0.01 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 2.7-3.5 2313=94, 1.8/2304=71...(19) Violated in 11 structures by 0.09 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 4.5-5.4 3.5/2304=81, 3.5/2276=81...(17) HZ PHE 99 - HA GLN 72 far 0 85 0 - 6.0-8.8 Violated in 19 structures by 0.31 A. Peak 2278 from cnoeabs.peaks (7.06, 4.18, 58.89 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 72 + HA GLN 72 OK 100 100 100 100 2.8-5.0 7015=92, 7019/2276=86...(14) QE PHE 99 - HA GLN 72 far 15 98 15 - 5.1-7.3 HD21 ASN 68 - HA GLN 72 far 0 100 0 - 7.6-8.7 Violated in 1 structures by 0.01 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 3.5-3.6 3.6=100 H ILE 77 - HA GLN 72 far 0 70 0 - 6.5-7.1 H VAL 103 - HA GLN 72 far 0 100 0 - 7.8-9.2 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 3.2-3.8 7053=99, 2376/10922=62...(10) HD21 ASN 78 - HA GLN 72 far 0 75 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLN 72 + HA GLN 72 OK 99 99 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(25) * HB2 GLU 75 + HA GLN 72 OK 48 100 60 80 3.0-4.0 3.0/10922=31, 2360=29...(9) HG2 GLN 72 - HA GLN 72 far 0 87 0 - 3.7-4.1 HG3 GLU 101 - HA GLN 72 far 0 98 0 - 4.1-6.4 HB3 GLU 75 - HA GLN 72 far 0 100 0 - 4.4-5.3 HG2 GLU 101 - HA GLN 72 far 0 98 0 - 5.7-8.1 Violated in 2 structures by 0.01 A. Peak 2282 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLN 72 + HA GLN 72 OK 99 100 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(25) HB2 GLU 75 + HA GLN 72 OK 48 100 60 80 3.0-4.0 3.0/10922=31, 2360=29...(9) HG2 GLN 72 - HA GLN 72 far 0 88 0 - 3.7-4.1 HG3 GLU 101 - HA GLN 72 far 0 98 0 - 4.1-6.4 ! HB3 GLU 75 - HA GLN 72 far 0 100 0 - 4.4-5.3 HG2 GLU 101 - HA GLN 72 far 0 99 0 - 5.7-8.1 Violated in 2 structures by 0.01 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 2.4-2.7 3.0=100 * HA VAL 69 + HB2 GLN 72 OK 40 100 40 99 2.8-5.3 2293/1.8=56, 2174/3.0=50...(11) HA GLU 94 - HG13 ILE 90 far 0 58 0 - 4.7-9.3 HA ILE 61 - HB2 GLU 54 far 0 37 0 - 9.2-10.7 HA GLN 81 - HG13 ILE 90 far 0 61 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (7.77, 1.99, 29.27 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HB2 GLN 72 OK 100 100 100 100 2.7-3.6 6997=100, 2294/1.8=76...(19) H VAL 102 - HB2 GLN 72 poor 13 100 30 43 3.3-6.9 2889/9862=21...(4) HD22 ASN 71 - HB2 GLN 72 far 0 90 0 - 8.1-9.4 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 2.3-3.0 3.0=100 HA ALA 57 - HB2 GLU 54 far 0 64 0 - 7.5-8.0 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 15 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 93 96 100 97 2.2-2.9 3.0=65, 2304/3.0=29...(22) HG3 GLU 94 + HB2 GLU 94 OK 75 79 100 96 2.4-2.6 3.0=63, 1.8/2611=34...(22) HG3 GLU 54 + HB2 GLU 54 OK 57 59 100 97 2.9-3.0 3.0=64, 1649/1.8=53...(18) HG3 GLU 94 - HG13 ILE 90 far 2 46 5 - 3.5-8.1 HG3 GLU 101 - HB2 GLN 72 far 0 100 0 - 3.6-7.3 HB2 GLU 75 - HB2 GLN 72 far 0 99 0 - 4.4-6.0 HG2 GLU 101 - HB2 GLN 72 far 0 100 0 - 5.0-8.2 HB3 GLU 75 - HB2 GLN 72 far 0 100 0 - 5.8-7.6 HG2 GLN 89 - HG13 ILE 90 far 0 38 0 - 5.9-8.6 HB2 GLN 86 - HG13 ILE 90 far 0 57 0 - 6.0-12.2 HG2 GLN 89 - HB2 GLU 94 far 0 67 0 - 7.6-12.2 HG2 GLN 96 - HB2 GLU 94 far 0 92 0 - 7.8-9.6 HG2 GLN 86 - HG13 ILE 90 far 0 60 0 - 8.3-13.7 HG2 GLN 96 - HG13 ILE 90 far 0 57 0 - 8.3-12.4 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 13 assignments used, quality = 1.00: * HG2 GLN 72 + HB2 GLN 72 OK 97 100 100 97 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 95 2.9-3.0 3.0=64, 1649/1.8=40...(15) HG3 GLU 101 - HB2 GLN 72 far 0 99 0 - 3.6-7.3 HB2 GLU 75 - HB2 GLN 72 far 0 87 0 - 4.4-6.0 HG2 GLU 101 - HB2 GLN 72 far 0 98 0 - 5.0-8.2 HB3 GLU 75 - HB2 GLN 72 far 0 88 0 - 5.8-7.6 HB2 GLN 86 - HG13 ILE 90 far 0 41 0 - 6.0-12.2 HG2 GLN 96 - HB2 GLU 94 far 0 72 0 - 7.8-9.6 HG2 GLN 86 - HG13 ILE 90 far 0 59 0 - 8.3-13.7 HG2 GLN 96 - HG13 ILE 90 far 0 41 0 - 8.3-12.4 HB2 ASP 26 - HB2 GLN 72 far 0 82 0 - 9.4-11.6 HB3 ASP 26 - HB2 GLN 72 far 0 73 0 - 9.5-13.2 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 4 assignments used, quality = 1.00: * HG3 GLN 72 + HB2 GLN 72 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 PHE 10 - HB2 GLU 54 far 0 49 0 - 8.2-9.1 HB3 PHE 10 - HB2 GLN 72 far 0 84 0 - 8.5-11.3 HB2 PHE 40 - HB2 GLU 54 far 0 46 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (7.06, 1.99, 29.27 ppm; 4.33 A): 3 out of 10 assignments used, quality = 1.00: * HE22 GLN 72 + HB2 GLN 72 OK 100 100 100 100 3.4-4.2 7016=100, 7019/3.0=82...(14) QE PHE 40 + HB2 GLU 54 OK 60 66 90 100 4.6-5.3 10885/1.8=59...(16) HZ PHE 40 + HB2 GLU 54 OK 46 46 100 100 3.8-4.5 9454/3.0=53, 9452/4.0=44...(23) QE PHE 99 - HG13 ILE 90 far 3 58 5 - 4.9-12.0 HD21 ASN 68 - HB2 GLN 72 far 0 100 0 - 5.6-7.5 QE PHE 99 - HB2 GLN 72 far 0 98 0 - 5.7-8.6 QD PHE 10 - HB2 GLU 54 far 0 58 0 - 6.7-7.7 QE PHE 99 - HB2 GLU 94 far 0 93 0 - 7.0-9.9 QD PHE 10 - HB2 GLN 72 far 0 94 0 - 9.2-11.6 QE PHE 40 - HB2 GLN 72 far 0 100 0 - 9.5-12.3 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 6 assignments used, quality = 1.00: * H ALA 73 + HB2 GLN 72 OK 100 100 100 100 2.5-3.9 7028=100, 2302/1.8=73...(17) H ASP 53 - HB2 GLU 54 far 0 66 0 - 5.7-6.1 H VAL 103 - HB2 GLN 72 far 0 100 0 - 5.7-7.1 H ILE 77 - HB2 GLN 72 far 0 70 0 - 6.7-7.7 H GLU 110 - HB2 GLU 54 far 0 51 0 - 8.6-31.5 H ASP 18 - HG13 ILE 90 far 0 51 0 - 9.4-14.5 Violated in 2 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 = 0.95: * HA VAL 69 + HB3 GLN 72 OK 95 100 95 100 3.3-5.0 2174/3.0=66...(10) HA VAL 69 - HB2 GLU 75 far 0 88 0 - 8.4-9.5 HA VAL 69 - HB3 GLU 75 far 0 88 0 - 9.8-10.9 Violated in 18 structures by 0.67 A. Peak 2294 from cnoeabs.peaks (7.77, 2.28, 29.27 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * H GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.7-3.6 6997/1.8=79, 4.0=67...(18) H VAL 102 - HB3 GLN 72 far 15 100 15 - 3.9-6.5 H GLN 72 - HB2 GLU 75 far 0 88 0 - 5.7-6.5 H VAL 102 - HB2 GLU 75 far 0 87 0 - 6.0-8.2 HD22 ASN 71 - HB3 GLN 72 far 0 90 0 - 6.7-9.4 H GLN 72 - HB3 GLU 75 far 0 88 0 - 7.1-7.7 H VAL 102 - HB3 GLU 75 far 0 87 0 - 7.2-9.5 HD22 ASN 71 - HB2 GLU 75 far 0 73 0 - 9.3-10.7 Violated in 8 structures by 0.01 A. Peak 2295 from cnoeabs.peaks (4.18, 2.28, 29.27 ppm; 3.29 A): 2 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 80 88 100 91 3.0-4.0 10922/3.0=45...(9) HA GLN 72 - HB3 GLU 75 far 0 88 0 - 4.4-5.3 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 HB2 GLN 72 - HB2 GLU 75 far 0 88 0 - 4.4-6.0 HB VAL 69 - HB3 GLN 72 far 0 92 0 - 4.8-7.2 HG2 PRO 100 - HB3 GLN 72 far 0 77 0 - 5.6-9.6 HB2 GLN 72 - HB3 GLU 75 far 0 88 0 - 5.8-7.6 HB3 PRO 100 - HB3 GLN 72 far 0 100 0 - 7.2-10.7 HG3 PRO 100 - HB3 GLN 72 far 0 77 0 - 7.2-11.2 HG2 PRO 100 - HB2 GLU 75 far 0 61 0 - 7.6-9.9 HG2 PRO 100 - HB3 GLU 75 far 0 62 0 - 7.8-10.4 HG3 PRO 100 - HB3 GLU 75 far 0 62 0 - 8.4-11.0 HG3 PRO 100 - HB2 GLU 75 far 0 61 0 - 8.5-10.7 HB VAL 69 - HB2 GLU 75 far 0 76 0 - 9.6-11.0 HB3 PRO 100 - HB2 GLU 75 far 0 87 0 - 9.7-11.8 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 5 assignments used, quality = 1.00: * HG3 GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.5-2.9 3.0=100 HG3 GLN 72 - HB2 GLU 75 far 0 88 0 - 6.1-7.0 HG3 GLN 72 - HB3 GLU 75 far 0 88 0 - 7.3-8.5 HB3 PHE 10 - HB3 GLN 72 far 0 84 0 - 8.6-11.3 HB3 GLN 81 - HB3 GLU 75 far 0 88 0 - 10.0-11.4 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 = 0.97: * HE21 GLN 72 + HB3 GLN 72 OK 90 100 90 100 3.2-5.4 4.5=73, 7008/1.8=67...(18) HZ PHE 99 + HB3 GLU 75 OK 53 69 80 96 2.2-5.2 ~9945=32, 2.2/10851=25...(16) HZ PHE 99 + HB2 GLU 75 OK 43 69 65 96 3.0-5.4 ~9945=32, 2.2/10851=25...(16) HE21 GLN 72 - HB2 GLU 75 far 0 88 0 - 6.7-8.4 HZ PHE 99 - HB3 GLN 72 far 0 85 0 - 6.7-9.4 HE21 GLN 72 - HB3 GLU 75 far 0 88 0 - 7.7-9.8 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 9 assignments used, quality = 1.00: * HE22 GLN 72 + HB3 GLN 72 OK 100 100 100 100 1.8-4.6 7016/1.8=67, 7019/3.0=67...(13) QE PHE 99 + HB2 GLU 75 OK 77 83 100 92 2.3-4.3 10851=28, 10851/1.8=23...(15) QE PHE 99 + HB3 GLU 75 OK 77 84 100 92 2.1-3.6 10851=28, 10851/1.8=24...(14) HE22 GLN 72 - HB2 GLU 75 far 0 88 0 - 5.1-8.5 QE PHE 99 - HB3 GLN 72 far 0 98 0 - 5.7-8.0 HD21 ASN 68 - HB3 GLN 72 far 0 100 0 - 6.0-7.0 HE22 GLN 72 - HB3 GLU 75 far 0 88 0 - 6.3-9.8 QD PHE 10 - HB3 GLN 72 far 0 94 0 - 9.4-11.3 QE PHE 40 - HB3 GLN 72 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (8.38, 2.28, 29.27 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * H ALA 73 + HB3 GLN 72 OK 100 100 100 100 2.5-4.2 7028/1.8=82...(21) H ILE 77 - HB2 GLU 75 poor 11 55 20 - 4.6-5.1 H ALA 73 - HB2 GLU 75 far 0 88 0 - 5.3-5.8 H ILE 77 - HB3 GLU 75 far 0 55 0 - 5.4-6.1 H VAL 103 - HB3 GLN 72 far 0 100 0 - 5.7-7.9 H ALA 73 - HB3 GLU 75 far 0 88 0 - 6.9-7.3 H ILE 77 - HB3 GLN 72 far 0 70 0 - 7.0-8.5 H VAL 103 - HB2 GLU 75 far 0 86 0 - 8.3-10.2 H VAL 103 - HB3 GLU 75 far 0 87 0 - 9.8-11.7 Violated in 17 structures by 0.23 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 2.2-3.4 7000/1.8=81, 6997/3.0=56...(20) H VAL 102 - HG2 GLN 72 far 0 100 0 - 4.4-8.2 HD22 ASN 71 - HG2 GLN 72 far 0 90 0 - 6.6-9.6 H VAL 102 - HG2 GLN 96 far 0 69 0 - 7.4-12.3 Violated in 0 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 3.7-4.1 2276/1.8=70, 4.1=54...(23) Violated in 20 structures by 0.60 A. Peak 2305 from cnoeabs.peaks (1.99, 2.29, 34.45 ppm; 3.12 A): 1 out of 13 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 far 5 92 5 - 4.0-5.1 HB2 GLU 94 - HG2 GLN 96 far 0 66 0 - 7.8-9.6 HG2 PRO 100 - HG2 GLN 72 far 0 77 0 - 7.9-10.4 HG13 ILE 90 - HG2 GLN 86 far 0 39 0 - 8.3-13.7 HG13 ILE 90 - HG2 GLN 96 far 0 36 0 - 8.3-12.4 HB ILE 90 - HG2 GLN 96 far 0 69 0 - 8.3-12.6 HB3 PRO 100 - HG2 GLN 96 far 0 70 0 - 8.4-13.9 HB3 PRO 100 - HG2 GLN 72 far 0 100 0 - 9.0-11.3 HG3 PRO 100 - HG2 GLN 96 far 0 47 0 - 9.0-14.1 HG2 PRO 100 - HG2 GLN 96 far 0 47 0 - 9.3-14.3 HG3 PRO 100 - HG2 GLN 72 far 0 77 0 - 9.5-12.1 HB3 GLN 89 - HG2 GLN 86 far 0 39 0 - 9.6-12.5 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 3 assignments used, quality = 1.00: * HG3 GLN 72 + HG2 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 10 - HG2 GLN 72 far 0 84 0 - 7.3-9.1 HB3 GLN 81 - HG2 GLN 86 far 0 74 0 - 8.7-10.9 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 3.5-4.1 3.5=100 HZ PHE 99 - HG2 GLN 72 far 0 85 0 - 9.4-12.1 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 2.4-3.6 3.5=100 HD21 ASN 68 - HG2 GLN 72 poor 16 100 25 65 3.9-5.9 9784/3.5=45...(5) QE PHE 99 - HG2 GLN 72 far 0 98 0 - 7.6-10.2 QD PHE 10 - HG2 GLN 72 far 0 94 0 - 8.0-9.8 QE PHE 99 - HG2 GLN 96 far 0 66 0 - 8.3-11.7 HE21 GLN 81 - HG2 GLN 86 far 0 43 0 - 8.6-11.5 QE PHE 40 - HG2 GLN 72 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (8.38, 2.29, 34.45 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + HG2 GLN 72 OK 100 100 100 100 3.1-4.4 7031/1.8=74...(17) H VAL 103 - HG2 GLN 72 far 0 100 0 - 5.1-8.9 H VAL 103 - HG2 GLN 96 far 0 69 0 - 6.4-11.5 H ILE 77 - HG2 GLN 72 far 0 70 0 - 7.6-9.6 Violated in 3 structures by 0.02 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 1.7-2.4 7000=100, 2303/1.8=69...(18) HD22 ASN 71 - HG3 GLN 72 far 0 90 0 - 5.7-7.9 H VAL 102 - HG3 GLN 72 far 0 100 0 - 5.8-8.0 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 2.7-3.5 2276=100, 2304/1.8=74...(19) Violated in 11 structures by 0.05 A. Peak 2314 from cnoeabs.peaks (1.99, 2.63, 34.45 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HG3 GLN 72 OK 100 100 100 100 2.8-3.0 3.0=100 HB VAL 69 - HG3 GLN 72 far 5 92 5 - 4.1-6.2 HG2 PRO 100 - HG3 GLN 72 far 0 77 0 - 8.4-9.4 HB3 PRO 100 - HG3 GLN 72 far 0 100 0 - 9.8-10.5 HG3 PRO 100 - HG3 GLN 72 far 0 77 0 - 10.0-11.1 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 2.5-2.9 3.0=63, 3.0/2276=29...(18) 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 - 5.5-6.6 HB2 GLU 75 - HG3 GLN 72 far 0 99 0 - 6.1-7.0 HG2 GLU 101 - HG3 GLN 72 far 0 100 0 - 6.6-7.3 HB3 GLU 75 - HG3 GLN 72 far 0 100 0 - 7.3-8.5 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 96 2.5-2.9 3.0=63, 3.0/2276=29...(18) HG3 GLU 101 - HG3 GLN 72 far 0 99 0 - 5.5-6.6 HB2 GLU 75 - HG3 GLN 72 far 0 87 0 - 6.1-7.0 HG2 GLU 101 - HG3 GLN 72 far 0 98 0 - 6.6-7.3 HB3 GLU 75 - HG3 GLN 72 far 0 88 0 - 7.3-8.5 HB2 ASP 26 - HG3 GLN 72 far 0 82 0 - 9.9-12.3 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 3.4-3.7 3.5=100 HZ PHE 99 - HG3 GLN 72 far 0 85 0 - 8.4-11.4 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 5 assignments used, quality = 1.00: * HE22 GLN 72 + HG3 GLN 72 OK 100 100 100 100 2.1-2.8 7019=100, 7016/3.0=42...(13) HD21 ASN 68 - HG3 GLN 72 far 0 100 0 - 5.0-5.7 QE PHE 99 - HG3 GLN 72 far 0 98 0 - 7.2-9.5 QD PHE 10 - HG3 GLN 72 far 0 94 0 - 8.4-10.0 QE PHE 40 - HG3 GLN 72 far 0 100 0 - 9.9-13.0 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 2.2-4.3 7031=100, 7003/7000=79...(16) H VAL 103 - HG3 GLN 72 far 0 100 0 - 6.9-9.5 H ILE 77 - HG3 GLN 72 far 0 70 0 - 7.7-9.4 Violated in 9 structures by 0.05 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 2.8-2.9 3.0=100 H ILE 77 + HA ALA 73 OK 60 70 100 86 3.4-4.2 4.2/9960=38, 4.4/2399=34...(8) H VAL 103 - HA ALA 73 far 0 100 0 - 7.0-7.9 H TRP 48 - HA ALA 73 far 0 71 0 - 7.3-7.9 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): 1 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 far 0 100 0 - 4.0-5.0 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (8.47, 3.81, 55.20 ppm; 4.69 A): 1 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 far 0 91 0 - 5.8-6.6 H ALA 22 - HA ALA 73 far 0 95 0 - 9.2-10.1 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 3.4-3.9 2406/9960=81...(9) Violated in 0 structures by 0.00 A. Peak 2326 from cnoeabs.peaks (1.85, 3.81, 55.20 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 76 + HA ALA 73 OK 100 100 100 100 2.7-3.4 2399=100, 2.1/9960=74...(15) HB3 LEU 12 - HA ALA 73 far 0 95 0 - 4.9-6.2 HB VAL 103 - HA ALA 73 far 0 87 0 - 8.6-11.6 Violated in 0 structures by 0.00 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 2.1-2.9 2203=95, 7023/2328=44...(15) 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...(21) H ILE 77 - QB ALA 73 far 0 70 0 - 4.0-4.8 H TRP 48 - QB ALA 73 far 0 71 0 - 4.6-5.2 H VAL 103 - QB ALA 73 far 0 100 0 - 7.0-7.9 H ASP 53 - QB ALA 73 far 0 100 0 - 7.8-8.9 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 - 8.1-9.3 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 2.5-2.9 7045=100, 7036/2328=58...(15) H ASN 78 - QB ALA 73 far 0 91 0 - 5.7-6.6 H ALA 22 - QB ALA 73 far 0 95 0 - 8.1-8.9 H LEU 55 - QB ALA 73 far 0 75 0 - 8.4-9.2 H ASP 46 - QB ALA 73 far 0 59 0 - 9.6-10.9 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 7 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.7-2.9 3.0=100 H ASN 78 + HA THR 74 OK 57 91 80 79 3.4-4.5 3.9/9907=33, 4.5/2338=31...(10) H ASN 78 + HA VAL 76 OK 33 71 65 72 4.0-5.1 7107/3.6=39, 4.6/7135=24...(8) H ASP 82 - HA VAL 76 far 0 79 0 - 7.0-7.7 H THR 74 - HA VAL 76 far 0 84 0 - 7.0-7.4 H ALA 22 - HA VAL 76 far 0 75 0 - 9.4-10.3 H ASP 82 - HA THR 74 far 0 98 0 - 9.7-11.2 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 HA VAL 102 - HA VAL 76 far 0 77 0 - 7.7-8.6 HB THR 74 - HA VAL 76 far 0 84 0 - 7.7-8.0 HA ALA 47 - HA THR 74 far 0 100 0 - 9.3-10.7 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 2.4-2.6 3.2=68, 7048/3.0=32...(16) QG1 VAL 76 + HA VAL 76 OK 69 71 100 98 2.4-2.5 3.2=69, 2.1/2407=48...(18) QG1 VAL 14 - HA VAL 76 far 0 78 0 - 4.7-5.4 QG1 VAL 76 - HA THR 74 far 0 91 0 - 6.1-6.5 QG2 THR 74 - HA VAL 76 far 0 84 0 - 6.5-7.0 QG1 VAL 14 - HA THR 74 far 0 97 0 - 7.9-9.1 HG3 LYS 52 - HA THR 74 far 0 90 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 2336 from cnoeabs.peaks (7.53, 3.54, 66.69 ppm; 3.96 A): 2 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 HD21 ASN 78 + HA THR 74 OK 63 75 90 94 3.9-5.0 8515/3.2=52, ~8482=43...(9) H GLU 75 - HA VAL 76 far 0 84 0 - 5.3-5.4 HD21 ASN 78 - HA VAL 76 far 0 56 0 - 5.6-7.5 HZ2 TRP 42 - HA THR 74 far 0 87 0 - 6.7-9.0 HZ2 TRP 42 - HA VAL 76 far 0 67 0 - 7.1-13.7 H GLN 49 - HA THR 74 far 0 63 0 - 7.9-9.2 H LEU 83 - HA VAL 76 far 0 82 0 - 8.0-8.9 H ALA 95 - HA VAL 76 far 0 84 0 - 9.1-11.3 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 = 0.99: * H ILE 77 + HA THR 74 OK 95 100 100 95 3.5-4.2 7095/2338=51...(10) 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 - 5.1-5.3 H ALA 73 - HA VAL 76 far 0 52 0 - 7.5-8.0 H VAL 103 - HA VAL 76 far 0 63 0 - 8.4-9.9 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 = 0.97: * HB ILE 77 + HA THR 74 OK 97 100 100 97 2.2-3.1 2429=60, 2.1/9907=56...(13) HB ILE 77 - HA VAL 76 far 0 84 0 - 5.7-5.9 QB ALA 47 - HA THR 74 far 0 70 0 - 6.1-7.4 HB3 LEU 51 - HA THR 74 far 0 88 0 - 8.4-9.9 HG LEU 70 - HA THR 74 far 0 70 0 - 8.6-9.4 QB ALA 47 - HA VAL 76 far 0 52 0 - 8.8-9.5 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 2.9-3.5 2254=100, 9854/2.1=62...(8) Violated in 3 structures by 0.01 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 2.3-2.6 7047=100, 7048/2.1=59...(14) H ASN 78 - HB THR 74 far 0 91 0 - 5.5-6.2 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 - 7.5-8.5 HA VAL 76 - HB THR 74 far 0 85 0 - 7.7-8.0 HA ILE 67 - HB THR 74 far 0 94 0 - 8.6-9.2 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 - 7.6-8.0 QG1 VAL 14 - HB THR 74 far 0 97 0 - 9.5-10.5 HG3 LYS 52 - HB THR 74 far 0 90 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (7.53, 4.23, 68.56 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 2.5-3.0 7058=94, 7059/2.1=59...(13) HD21 ASN 78 - HB THR 74 poor 19 75 25 - 4.2-5.1 HZ2 TRP 42 - HB THR 74 far 0 87 0 - 9.4-11.6 H GLN 49 - HB THR 74 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (8.47, 0.96, 21.66 ppm; 3.29 A): 2 out of 11 assignments used, quality = 0.99: * H THR 74 + QG2 THR 74 OK 99 100 100 99 3.7-3.8 7048=67, 7047/2.1=64...(11) H ASN 78 + QG2 THR 74 OK 31 91 40 84 3.6-4.5 2357/9938=28...(12) H ALA 22 - QG1 VAL 14 poor 13 47 60 48 3.3-4.6 11193/4.2=21...(6) H ASN 78 - QG1 VAL 76 far 0 77 0 - 4.4-5.4 H ALA 22 - QG1 VAL 76 far 0 82 0 - 5.2-6.1 H THR 74 - QG1 VAL 76 far 0 90 0 - 6.4-6.9 H ASP 82 - QG1 VAL 76 far 0 85 0 - 6.7-7.4 H ASN 78 - QG1 VAL 14 far 0 44 0 - 7.1-7.9 H THR 74 - QG1 VAL 14 far 0 54 0 - 8.0-9.1 H ASP 82 - QG2 THR 74 far 0 98 0 - 8.3-9.6 H ASP 82 - QG1 VAL 14 far 0 50 0 - 8.5-9.6 Violated in 18 structures by 0.19 A. Peak 2346 from cnoeabs.peaks (3.54, 0.96, 21.66 ppm; 2.73 A): 2 out of 15 assignments used, quality = 0.98: * HA THR 74 + QG2 THR 74 OK 92 100 100 92 2.4-2.6 3.2=61, 3.0/7048=29...(15) HA VAL 76 + QG1 VAL 76 OK 69 72 100 97 2.4-2.5 3.2=62, 2393/2.1=45...(18) HA VAL 76 - QG1 VAL 14 far 0 40 0 - 4.7-5.4 HA THR 74 - QG1 VAL 76 far 0 90 0 - 6.1-6.5 HA VAL 76 - QG2 THR 74 far 0 85 0 - 6.5-7.0 HA TRP 48 - QG2 THR 74 far 0 65 0 - 6.9-8.0 HA TRP 48 - QG1 VAL 76 far 0 53 0 - 7.7-8.6 HA THR 74 - QG1 VAL 14 far 0 54 0 - 7.9-9.1 HA TRP 48 - QG1 VAL 14 far 0 29 0 - 8.5-10.1 HA ILE 67 - QG2 THR 74 far 0 94 0 - 8.6-9.4 HD2 PRO 43 - QG1 VAL 76 far 0 83 0 - 8.7-11.8 HD2 PRO 43 - QG1 VAL 14 far 0 48 0 - 9.1-12.1 HA PRO 43 - QG1 VAL 76 far 0 64 0 - 9.1-11.0 HA PRO 43 - QG1 VAL 14 far 0 35 0 - 9.5-11.7 HA PRO 43 - QG2 THR 74 far 0 77 0 - 9.9-11.8 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 14 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 14 far 0 48 0 - 5.5-6.8 HA VAL 102 - QG1 VAL 76 far 0 84 0 - 5.7-6.6 HA ALA 24 - QG1 VAL 14 far 0 39 0 - 7.0-8.2 HB THR 74 - QG1 VAL 76 far 0 90 0 - 7.6-8.0 HA ALA 24 - QG1 VAL 76 far 0 70 0 - 8.0-8.6 HA3 GLY 106 - QG1 VAL 14 far 0 53 0 - 8.6-11.6 HA ALA 47 - QG1 VAL 14 far 0 54 0 - 8.7-10.3 HA ALA 47 - QG1 VAL 76 far 0 90 0 - 8.8-9.5 HA LEU 109 - QG1 VAL 14 far 0 32 0 - 9.4-18.9 HB THR 74 - QG1 VAL 14 far 0 54 0 - 9.5-10.5 HA SER 38 - QG1 VAL 14 far 0 50 0 - 9.9-11.0 HA ALA 47 - QG2 THR 74 far 0 100 0 - 9.9-11.3 HA VAL 102 - QG2 THR 74 far 0 96 0 - 10.0-11.1 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 3.2-3.6 2344/2.1=48, 7059=45...(14) HD21 ASN 78 + QG2 THR 74 OK 71 75 100 94 1.9-2.7 1.7/8482=69, 8515=58...(8) HZ2 TRP 42 - QG1 VAL 76 far 0 73 0 - 4.2-10.3 HZ2 TRP 42 - QG1 VAL 14 far 0 41 0 - 5.5-12.0 H GLU 75 - QG1 VAL 76 far 0 90 0 - 5.7-6.0 H ALA 95 - QG1 VAL 14 far 0 53 0 - 6.1-9.1 HZ2 TRP 42 - QG2 THR 74 far 0 87 0 - 6.4-8.6 HD21 ASN 78 - QG1 VAL 76 far 0 62 0 - 6.7-8.0 H LEU 83 - QG1 VAL 76 far 0 88 0 - 7.5-8.1 H ALA 95 - QG1 VAL 76 far 0 90 0 - 7.5-9.3 H GLU 75 - QG1 VAL 14 far 0 54 0 - 7.5-8.5 H GLN 49 - QG2 THR 74 far 0 63 0 - 8.1-9.6 H LEU 83 - QG1 VAL 14 far 0 52 0 - 8.8-9.8 HD21 ASN 78 - QG1 VAL 14 far 0 34 0 - 8.8-11.1 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 3 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 70 75 100 93 2.1-3.6 3.5/2359=40, 3.5/2358=39...(12) HZ2 TRP 42 - HA GLU 75 far 0 87 0 - 9.1-13.1 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 2.3-2.4 3.0=97, 3.0/2354=44...(26) * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-3.0 3.0=97, 3.0/2354=44...(27) HB3 GLN 72 - HA GLU 75 far 0 99 0 - 7.4-8.2 HG3 GLU 101 - HA GLU 75 far 0 98 0 - 8.5-10.9 HG2 GLN 72 - HA GLU 75 far 0 87 0 - 8.7-9.7 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 2.3-2.4 3.0=97, 3.0/2354=44...(26) HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-3.0 3.0=97, 3.0/2354=44...(27) HB3 GLN 72 - HA GLU 75 far 0 100 0 - 7.4-8.2 HG3 GLU 101 - HA GLU 75 far 0 98 0 - 8.5-10.9 HG2 GLN 72 - HA GLU 75 far 0 88 0 - 8.7-9.7 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 2 assignments used, quality = 0.98: * HG2 GLU 75 + HA GLU 75 OK 98 100 100 98 2.6-3.3 1.8/2355=57, 3.8=52...(15) HB2 GLN 81 - HA GLU 75 far 0 95 0 - 7.8-9.6 Violated in 16 structures by 0.09 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 2.6-3.5 2384=94, 1.8/2354=83...(20) Violated in 3 structures by 0.00 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 3.6-3.6 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): 1 out of 3 assignments used, quality = 0.97: * H ASN 78 + HA GLU 75 OK 97 100 100 97 3.4-4.0 7104=51, 2486/2359=48...(11) H THR 74 - HA GLU 75 far 0 91 0 - 5.0-5.4 H ASP 82 - HA GLU 75 far 0 99 0 - 8.2-8.9 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 = 0.75: * HB2 ASN 78 + HA GLU 75 OK 75 100 75 99 2.4-5.3 1.8/2359=76, 2477=65...(11) Violated in 15 structures by 0.51 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 2.5-4.1 1.8/2358=73, 2485=56...(11) HB3 ASP 82 - HA GLU 75 far 0 63 0 - 7.3-10.4 Violated in 8 structures by 0.08 A. Peak 2360 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: * HA GLN 72 + HB2 GLU 75 OK 91 100 100 91 3.0-4.0 10922/3.0=46...(9) HA GLN 72 + HB3 GLN 72 OK 88 88 100 100 2.3-3.0 3.0=100 HA GLN 72 - HB3 GLU 75 far 0 100 0 - 4.4-5.3 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 10 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-2.8 4.0=74, 2383/3.0=58...(21) H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.6-3.6 4.0=74, 2383/3.0=58...(17) H GLN 86 + HB2 GLN 86 OK 63 64 100 100 2.3-3.7 4.0=73, 7499/1.8=65...(16) HD21 ASN 78 - HB3 GLU 75 far 11 75 15 - 4.4-5.8 H LEU 83 - HB2 GLN 86 far 4 83 5 - 4.2-7.1 HD21 ASN 78 - HB2 GLU 75 far 0 75 0 - 5.0-6.5 H GLU 75 - HB3 GLN 72 far 0 88 0 - 5.3-5.9 HD22 ASN 87 - HB2 GLN 86 far 0 77 0 - 6.5-7.7 HD21 ASN 78 - HB3 GLN 72 far 0 60 0 - 9.1-10.6 HZ2 TRP 42 - HB2 GLU 75 far 0 87 0 - 10.0-14.6 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 + HB3 GLU 75 OK 100 100 100 100 2.3-2.4 3.0=100 * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 75 - HB3 GLN 72 far 0 88 0 - 7.4-8.2 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): 3 out of 14 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 99 100 100 99 2.4-3.0 3.0=79, 2354/3.0=39...(18) HG2 GLU 75 + HB3 GLU 75 OK 98 100 100 98 2.5-3.0 3.0=79, 2354/3.0=39...(17) HG3 GLN 19 + HB2 GLN 19 OK 67 68 100 98 2.4-2.9 3.0=79, 544/1.8=34...(18) HB2 GLU 101 - HB3 GLN 72 poor 16 77 45 47 3.1-6.0 ~9673=17, 7257/10491=16...(7) HG2 GLU 75 - HB3 GLN 72 far 0 88 0 - 4.9-6.6 HB3 LEU 17 - HB2 GLN 19 far 0 76 0 - 5.8-7.2 HB2 PHE 41 - HB2 GLN 19 far 0 77 0 - 7.1-11.9 HB2 GLU 101 - HB2 GLU 75 far 0 93 0 - 7.4-9.7 HB2 GLU 101 - HB3 GLU 75 far 0 93 0 - 8.3-10.9 HB2 PRO 100 - HB3 GLN 72 far 0 87 0 - 8.3-11.6 HB2 GLN 81 - HB3 GLU 75 far 0 95 0 - 9.5-11.4 HB2 GLN 81 - HB2 GLN 86 far 0 76 0 - 9.6-12.2 HB2 GLN 81 - HB2 GLU 75 far 0 95 0 - 9.9-11.5 HB2 PRO 100 - HB2 GLU 75 far 0 100 0 - 9.9-11.8 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 2.3-3.0 3.0=100 HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 75 - HB3 GLN 72 far 0 88 0 - 4.2-7.4 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 76 + HB2 GLU 75 OK 100 100 100 100 2.2-2.3 4.6=77, 2389/3.0=54...(14) H VAL 76 + HB3 GLU 75 OK 99 100 100 99 3.5-3.7 4.6=77, 2389/3.0=54...(10) H VAL 76 - HB3 GLN 72 far 4 88 5 - 5.1-6.1 HD22 ASN 85 - HB2 GLN 86 far 3 56 5 - 4.4-8.8 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 72 + HB2 GLU 75 OK 91 100 100 91 3.0-4.0 10922/3.0=46...(9) HA GLN 72 + HB3 GLN 72 OK 88 88 100 100 2.3-3.0 3.0=100 ! HA GLN 72 - HB3 GLU 75 far 0 100 0 - 4.4-5.3 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 10 assignments used, quality = 1.00: H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-2.8 4.0=74, 2383/3.0=58...(21) * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.6-3.6 4.0=74, 2383/3.0=58...(17) H GLN 86 + HB2 GLN 86 OK 63 63 100 100 2.3-3.7 4.0=73, 7499/1.8=65...(16) HD21 ASN 78 - HB3 GLU 75 far 11 75 15 - 4.4-5.8 H LEU 83 - HB2 GLN 86 far 4 82 5 - 4.2-7.1 HD21 ASN 78 - HB2 GLU 75 far 0 75 0 - 5.0-6.5 H GLU 75 - HB3 GLN 72 far 0 88 0 - 5.3-5.9 HD22 ASN 87 - HB2 GLN 86 far 0 77 0 - 6.5-7.7 HD21 ASN 78 - HB3 GLN 72 far 0 60 0 - 9.1-10.6 HZ2 TRP 42 - HB2 GLU 75 far 0 87 0 - 10.0-14.6 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 2.3-2.4 3.0=100 HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 75 - HB3 GLN 72 far 0 88 0 - 7.4-8.2 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): 3 out of 14 assignments used, quality = 1.00: HG2 GLU 75 + HB2 GLU 75 OK 99 100 100 99 2.4-3.0 3.0=79, 2354/3.0=39...(18) * HG2 GLU 75 + HB3 GLU 75 OK 98 100 100 98 2.5-3.0 3.0=79, 2354/3.0=39...(17) HG3 GLN 19 + HB2 GLN 19 OK 66 67 100 98 2.4-2.9 3.0=79, 544/1.8=34...(18) HB2 GLU 101 - HB3 GLN 72 poor 17 77 45 47 3.1-6.0 ~9673=17, 7257/10491=16...(7) HG2 GLU 75 - HB3 GLN 72 far 0 88 0 - 4.9-6.6 HB3 LEU 17 - HB2 GLN 19 far 0 75 0 - 5.8-7.2 HB2 PHE 41 - HB2 GLN 19 far 0 76 0 - 7.1-11.9 HB2 GLU 101 - HB2 GLU 75 far 0 93 0 - 7.4-9.7 HB2 GLU 101 - HB3 GLU 75 far 0 93 0 - 8.3-10.9 HB2 PRO 100 - HB3 GLN 72 far 0 88 0 - 8.3-11.6 HB2 GLN 81 - HB3 GLU 75 far 0 95 0 - 9.5-11.4 HB2 GLN 81 - HB2 GLN 86 far 0 76 0 - 9.6-12.2 HB2 GLN 81 - HB2 GLU 75 far 0 95 0 - 9.9-11.5 HB2 PRO 100 - HB2 GLU 75 far 0 100 0 - 9.9-11.8 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 2.4-3.0 3.0=100 HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 75 - HB3 GLN 72 far 0 88 0 - 4.2-7.4 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: H VAL 76 + HB2 GLU 75 OK 100 100 100 100 2.2-2.3 4.6=77, 2389/3.0=54...(14) * H VAL 76 + HB3 GLU 75 OK 99 100 100 99 3.5-3.7 4.6=77, 2389/3.0=54...(10) H VAL 76 - HB3 GLN 72 far 4 88 5 - 5.1-6.1 HD22 ASN 85 - HB2 GLN 86 far 3 55 5 - 4.4-8.8 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 1.9-2.8 7063=90, 2383/1.8=74...(15) HD21 ASN 78 - HG2 GLU 75 far 8 75 10 - 4.2-5.9 H GLN 49 - HG2 GLU 54 far 0 44 0 - 9.0-9.7 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 2.6-3.3 2354=100, 2355/1.8=63...(15) HA GLU 54 + HG2 GLU 54 OK 75 75 100 100 3.3-3.6 1618=70, 1619/1.8=70...(26) 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 2.4-3.0 3.0=56, 3.0/2354=30...(18) HB3 GLU 75 + HG2 GLU 75 OK 94 100 100 94 2.5-3.0 3.0=56, 3.0/2354=30...(17) 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 - 4.9-6.6 HG2 GLN 72 - HG2 GLU 75 far 0 87 0 - 6.3-7.9 HG3 GLU 101 - HG2 GLU 75 far 0 98 0 - 6.5-8.5 HG2 GLU 101 - HG2 GLU 75 far 0 98 0 - 8.2-10.2 HB3 GLN 49 - HG2 GLU 54 far 0 68 0 - 9.4-10.7 HG2 GLN 49 - HG2 GLU 54 far 0 57 0 - 9.5-11.7 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 2.4-3.0 3.0=56, 3.0/2354=30...(18) * HB3 GLU 75 + HG2 GLU 75 OK 94 100 100 94 2.5-3.0 3.0=56, 3.0/2354=30...(17) 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 - 4.9-6.6 HG2 GLN 72 - HG2 GLU 75 far 0 88 0 - 6.3-7.9 HG3 GLU 101 - HG2 GLU 75 far 0 98 0 - 6.5-8.5 HG2 GLU 101 - HG2 GLU 75 far 0 99 0 - 8.2-10.2 HB3 GLN 49 - HG2 GLU 54 far 0 67 0 - 9.4-10.7 HG2 GLN 49 - HG2 GLU 54 far 0 59 0 - 9.5-11.7 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 3 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 - 9.2-11.5 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 3.8-4.6 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): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.9-3.3 7064=83, 2376/1.8=69...(14) HD21 ASN 78 - HG3 GLU 75 far 8 75 10 - 4.2-6.5 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 2.6-3.5 2355=100, 2354/1.8=85...(20) Violated in 0 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 2.3-3.0 3.0=86, 3.0/2355=36...(20) HB3 GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.4-3.0 3.0=86, 3.0/2355=36...(18) HB3 GLN 72 - HG3 GLU 75 far 0 99 0 - 4.2-7.4 HG3 GLU 101 - HG3 GLU 75 far 0 98 0 - 5.7-9.2 HG2 GLN 72 - HG3 GLU 75 far 0 87 0 - 5.7-8.5 HG2 GLU 101 - HG3 GLU 75 far 0 98 0 - 7.5-11.0 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 2.3-3.0 3.0=86, 3.0/2355=36...(20) * HB3 GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.4-3.0 3.0=86, 3.0/2355=36...(18) HB3 GLN 72 - HG3 GLU 75 far 0 100 0 - 4.2-7.4 HG3 GLU 101 - HG3 GLU 75 far 0 98 0 - 5.7-9.2 HG2 GLN 72 - HG3 GLU 75 far 0 88 0 - 5.7-8.5 HG2 GLU 101 - HG3 GLU 75 far 0 99 0 - 7.5-11.0 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 2 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 - 7.4-11.1 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 3.5-4.8 5.0=85, 3.6/2355=77...(8) Violated in 14 structures by 0.03 A. Peak 2390 from cnoeabs.peaks (7.94, 3.52, 66.60 ppm; 3.74 A): 1 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 far 0 84 0 - 4.8-5.0 H GLN 96 - HA VAL 76 far 0 84 0 - 9.5-11.0 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 3.0-3.0 3.0=100 HB VAL 76 - HA THR 74 far 0 84 0 - 5.5-5.9 HB3 LEU 12 - HA VAL 76 far 0 95 0 - 8.8-9.7 HB3 LEU 12 - HA THR 74 far 0 75 0 - 9.5-10.8 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...(23) QG1 VAL 21 - HA VAL 76 far 0 96 0 - 5.8-7.0 QG2 VAL 76 - HA THR 74 far 0 84 0 - 6.2-6.6 QG1 VAL 21 - HA THR 74 far 0 77 0 - 7.1-8.0 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 2.4-2.5 3.2=76, 2.1/2393=60...(19) QG2 THR 74 + HA THR 74 OK 68 71 100 95 2.4-2.6 3.2=75, 7048/3.0=31...(16) QG1 VAL 14 - HA VAL 76 far 0 100 0 - 4.7-5.4 QG1 VAL 76 - HA THR 74 far 0 84 0 - 6.1-6.5 QG2 THR 74 - HA VAL 76 far 0 91 0 - 6.5-7.0 QG1 VAL 14 - HA THR 74 far 0 83 0 - 7.9-9.1 HG3 LYS 52 - HA THR 74 far 0 84 0 - 8.9-12.5 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 75 84 100 90 3.5-4.2 7095/2429=38...(10) H ALA 73 - HA THR 74 far 0 52 0 - 5.1-5.3 H ALA 73 - HA VAL 76 far 0 70 0 - 7.5-8.0 H VAL 103 - HA VAL 76 far 0 82 0 - 8.4-9.9 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 5 assignments used, quality = 1.00: * H PHE 79 + HA VAL 76 OK 100 100 100 100 3.2-3.7 7135=100, 7146/2398=62...(10) H PHE 79 - HA THR 74 far 0 84 0 - 5.8-6.7 HE3 TRP 42 - HA THR 74 far 0 84 0 - 7.2-9.8 H LEU 70 - HA THR 74 far 0 78 0 - 8.4-9.1 HE3 TRP 42 - HA VAL 76 far 0 100 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (3.79, 3.52, 66.60 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + HA VAL 76 OK 100 100 100 100 2.0-4.0 1.8/2398=79, 2501=63...(15) HA ALA 73 - HA THR 74 far 0 70 0 - 4.7-4.9 HA ALA 73 - HA VAL 76 far 0 90 0 - 5.4-5.9 HA TRP 80 - HA VAL 76 far 0 94 0 - 5.5-6.7 HB2 PHE 79 - HA THR 74 far 0 84 0 - 7.5-9.1 HA LYS 98 - HA VAL 76 far 0 90 0 - 8.2-9.6 HB3 TRP 16 - HA VAL 76 far 0 99 0 - 9.0-11.3 Violated in 3 structures by 0.03 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 2.0-3.3 1.8/2397=68, 2510=51...(17) HB3 PHE 79 - HA THR 74 far 0 84 0 - 7.4-8.6 HA GLN 96 - HA VAL 76 far 0 79 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (3.81, 1.85, 31.40 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 73 + HB VAL 76 OK 100 100 100 100 2.7-3.4 2326=93, 9960/2.1=71...(15) HB2 PHE 79 - HB VAL 76 far 0 90 0 - 4.9-6.9 HB3 TRP 16 - HB VAL 76 far 0 71 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (7.94, 1.85, 31.40 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HB VAL 76 OK 100 100 100 100 2.3-2.5 7079=90, 2406/2.1=72...(13) Violated in 0 structures by 0.00 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 3.0-3.0 3.0=100 HA THR 74 - HB VAL 76 far 0 85 0 - 5.5-5.9 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 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 2404 from cnoeabs.peaks (0.94, 1.85, 31.40 ppm; 3.14 A): 1 out of 4 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 poor 20 100 20 - 3.3-4.6 QG2 THR 74 - HB VAL 76 far 0 91 0 - 6.5-6.8 HB2 LEU 15 - HB VAL 76 far 0 96 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (8.35, 1.85, 31.40 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 77 + HB VAL 76 OK 100 100 100 100 2.3-2.9 7091=100, 2417/2.1=71...(9) H ALA 73 - HB VAL 76 far 0 70 0 - 5.2-6.0 H VAL 103 - HB VAL 76 far 0 82 0 - 6.8-8.1 Violated in 0 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...(15) H GLN 96 - QG2 VAL 76 far 0 84 0 - 7.0-8.7 HE21 GLN 96 - QG2 VAL 76 far 0 85 0 - 7.2-10.7 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...(23) HA GLU 56 - QD2 LEU 55 far 0 47 0 - 5.8-6.0 HA THR 74 - QG2 VAL 76 far 0 85 0 - 6.2-6.6 HB2 SER 38 - QD2 LEU 55 far 0 39 0 - 7.8-9.0 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 - 5.0-5.7 HB VAL 103 - QG2 VAL 76 far 0 87 0 - 6.6-8.6 HB3 GLU 56 - QD2 LEU 55 far 0 58 0 - 7.1-7.5 HB3 GLU 110 - QD2 LEU 55 far 0 55 0 - 7.8-24.3 HB3 GLN 96 - QG2 VAL 76 far 0 82 0 - 8.0-9.8 HB3 LEU 12 - QD2 LEU 55 far 0 55 0 - 8.1-9.3 HB ILE 67 - QD2 LEU 55 far 0 37 0 - 8.3-9.7 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 8 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 74 100 85 87 2.8-3.8 2.1/10854=48, ~10930=22...(17) QG1 VAL 25 + QD2 LEU 55 OK 26 37 100 73 1.9-2.6 2.1/8071=19, 2.1/8150=15...(14) QG2 THR 74 - QG2 VAL 76 far 0 91 0 - 6.3-6.6 HG3 LYS 52 - QD2 LEU 55 far 0 63 0 - 6.7-7.6 HB2 LEU 15 - QG2 VAL 76 far 0 96 0 - 8.1-9.7 HG13 ILE 28 - QD2 LEU 55 far 0 58 0 - 8.2-9.3 QG1 VAL 25 - QG2 VAL 76 far 0 70 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (8.35, 0.29, 21.33 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 77 + QG2 VAL 76 OK 100 100 100 100 3.8-4.0 7092=86, 2417/2.1=73...(10) H VAL 103 - QG2 VAL 76 far 4 82 5 - 4.6-5.7 H ALA 73 - QG2 VAL 76 far 0 70 0 - 4.7-5.6 H ASP 53 - QD2 LEU 55 far 0 32 0 - 5.7-6.6 H GLU 110 - QD2 LEU 55 far 0 61 0 - 8.3-23.8 H ALA 73 - QD2 LEU 55 far 0 37 0 - 8.7-9.6 Violated in 20 structures by 0.14 A. Peak 2412 from cnoeabs.peaks (7.94, 0.94, 21.61 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 76 + QG1 VAL 76 OK 100 100 100 100 3.7-3.8 3.9=94, 2406/2.1=82...(10) H VAL 76 - QG2 THR 74 far 0 90 0 - 5.1-5.4 H GLN 96 - QG1 VAL 76 far 0 84 0 - 7.3-9.0 HE21 GLN 96 - QG1 VAL 76 far 0 85 0 - 8.2-11.3 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 7 assignments used, quality = 1.00: * HA VAL 76 + QG1 VAL 76 OK 100 100 100 100 2.4-2.5 3.2=79, 2393/2.1=61...(20) HA THR 74 + QG2 THR 74 OK 69 72 100 96 2.4-2.6 3.2=78, 3.0/7048=32...(16) HA THR 74 - QG1 VAL 76 far 0 85 0 - 6.1-6.5 HA VAL 76 - QG2 THR 74 far 0 90 0 - 6.5-7.0 HD2 PRO 43 - QG1 VAL 76 far 0 99 0 - 8.7-11.8 HA PRO 43 - QG1 VAL 76 far 0 100 0 - 9.1-11.0 HA PRO 43 - QG2 THR 74 far 0 90 0 - 9.9-11.8 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 - 6.5-7.1 HB VAL 76 - QG2 THR 74 far 0 90 0 - 6.5-6.8 HB VAL 103 - QG1 VAL 76 far 0 87 0 - 7.3-9.4 HB2 LEU 17 - QG1 VAL 76 far 0 98 0 - 8.2-9.5 HB3 GLN 96 - QG1 VAL 76 far 0 82 0 - 8.5-10.5 HB3 LEU 12 - QG2 THR 74 far 0 82 0 - 9.5-10.7 HB2 GLN 89 - QG1 VAL 76 far 0 98 0 - 9.9-12.7 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 4 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 far 5 96 5 - 3.3-4.5 QG2 VAL 76 - QG2 THR 74 far 0 90 0 - 6.3-6.6 QG1 VAL 21 - QG2 THR 74 far 0 84 0 - 7.6-8.4 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): 1 out of 6 assignments used, quality = 0.99: * H ILE 77 + QG1 VAL 76 OK 99 100 100 99 2.7-3.5 7091/2.1=65, 2411/2.1=64...(10) H ILE 77 - QG2 THR 74 far 0 90 0 - 4.7-5.4 H VAL 103 - QG1 VAL 76 far 0 82 0 - 5.5-6.9 H ALA 73 - QG2 THR 74 far 0 57 0 - 5.8-6.0 H ALA 73 - QG1 VAL 76 far 0 70 0 - 6.3-7.0 H GLN 89 - QG1 VAL 76 far 0 88 0 - 9.4-12.0 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 - 8.2-8.9 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 3 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 - 5.4-6.4 HG2 PRO 43 - HA ILE 77 far 0 93 0 - 9.9-12.9 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 2.3-2.5 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): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + HA ILE 77 OK 100 100 100 100 2.5-2.8 4.1=75, 1.8/2423=70...(18) QG2 VAL 14 - HA ILE 77 far 5 100 5 - 4.3-5.9 QD2 LEU 51 - HA ILE 77 far 0 88 0 - 7.6-9.2 HG3 LYS 98 - HA ILE 77 far 0 85 0 - 10.0-13.3 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 2.5-3.0 2455=86, 1.8/2422=78...(18) HB3 LEU 83 - HA ILE 77 far 0 96 0 - 8.8-11.2 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, 2.1/2422=69...(18) QD1 LEU 83 - HA ILE 77 far 0 96 0 - 7.1-8.5 QD2 LEU 83 - HA ILE 77 far 0 88 0 - 8.2-9.2 HB2 PRO 43 - HA ILE 77 far 0 100 0 - 8.9-12.5 Violated in 20 structures by 0.08 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 3.5-3.6 3.6=100 H ASP 82 - HA ILE 77 far 0 99 0 - 6.3-7.3 H ALA 22 - HA ILE 77 far 0 100 0 - 6.5-7.9 H THR 74 - HA ILE 77 far 0 91 0 - 7.0-7.6 H TRP 48 - HA ILE 77 far 0 59 0 - 7.1-8.0 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 3.4-4.0 7153=100, 7165/2428=73...(8) H LEU 15 - HA ILE 77 far 0 99 0 - 7.4-8.8 H ALA 24 - HA ILE 77 far 0 61 0 - 8.4-9.5 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 2.8-4.2 1.8/2428=97, 3.6/7153=76...(4) Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (3.47, 3.40, 66.01 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.77: * HB3 TRP 80 + HA ILE 77 OK 77 100 80 96 2.9-5.5 2538=54, 7165/7153=54...(6) Violated in 15 structures by 0.48 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 2.2-3.1 2338=100, 9907/2.1=76...(13) HA VAL 76 - HB ILE 77 far 0 85 0 - 5.7-5.9 HA TRP 48 - HB ILE 77 far 0 65 0 - 6.3-7.1 HA PRO 43 - HB ILE 77 far 0 77 0 - 8.2-10.4 HD2 PRO 43 - HB ILE 77 far 0 96 0 - 9.0-12.6 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 2.3-2.6 7095=100, 2438/2.1=66...(12) H ALA 73 - HB ILE 77 far 0 70 0 - 6.4-7.4 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 98 100 100 98 4.7-5.3 9322/3.2=68, ~8509=53...(8) HB3 PHE 40 - HB ILE 77 far 0 100 0 - 9.1-11.5 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): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 77 + HB ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 14 - HB ILE 77 far 0 100 0 - 5.6-6.9 QD2 LEU 51 - HB ILE 77 far 0 88 0 - 6.6-8.0 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 2.5-2.7 3.0=100 HB2 LEU 70 - HB ILE 77 far 0 71 0 - 8.6-9.2 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 4 assignments used, quality = 1.00: * QD1 ILE 77 + HB ILE 77 OK 100 100 100 100 2.1-2.4 3.2=100 HB2 PRO 43 - HB ILE 77 far 0 100 0 - 8.8-12.9 QD1 LEU 83 - HB ILE 77 far 0 96 0 - 9.4-10.5 QD2 LEU 83 - HB ILE 77 far 0 88 0 - 10.0-10.8 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 2.2-3.0 4.5=98, 7107/7095=72...(7) H THR 74 + HB ILE 77 OK 84 91 95 98 4.5-5.5 3.0/2338=79, ~9907=44...(9) H TRP 48 - HB ILE 77 far 0 59 0 - 5.9-6.6 H ASP 82 - HB ILE 77 far 0 99 0 - 7.8-8.9 H ALA 22 - HB ILE 77 far 0 100 0 - 8.6-10.1 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...(15) H ALA 73 - QG2 ILE 77 far 0 70 0 - 7.2-8.0 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 2.3-2.5 3.2=100 HB3 TRP 48 + QG2 ILE 77 OK 86 100 95 91 3.6-4.6 9322/2465=44, ~8509=30...(11) HB3 PHE 40 - QG2 ILE 77 far 0 100 0 - 7.0-8.8 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 5 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 41 70 80 74 3.5-4.4 8304/2465=34...(10) HG2 PRO 43 - QG2 ILE 77 far 0 93 0 - 7.0-9.5 QB ALA 45 - QG2 ILE 77 far 0 100 0 - 7.5-8.6 HB3 LEU 51 - QG2 ILE 77 far 0 88 0 - 7.8-9.3 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 4 assignments used, quality = 1.00: * HG12 ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.1-2.4 3.1=100 QG2 VAL 14 - QG2 ILE 77 far 0 100 0 - 5.3-6.6 QD2 LEU 51 - QG2 ILE 77 far 0 88 0 - 6.3-7.5 HB2 LYS 52 - QG2 ILE 77 far 0 82 0 - 9.2-12.1 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 3.1-3.2 3.1=100 HG2 ARG 44 - QG2 ILE 77 far 0 100 0 - 7.9-11.3 HB2 LEU 70 - QG2 ILE 77 far 0 71 0 - 8.3-9.1 HG3 ARG 44 - QG2 ILE 77 far 0 100 0 - 8.4-11.6 HB3 LEU 83 - QG2 ILE 77 far 0 96 0 - 8.7-10.9 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 1.9-2.5 2465=100, 2464/2.1=38...(23) HB2 PRO 43 - QG2 ILE 77 far 0 100 0 - 5.5-8.9 QD1 LEU 83 - QG2 ILE 77 far 0 96 0 - 7.4-8.8 QD2 LEU 83 - QG2 ILE 77 far 0 88 0 - 8.3-9.1 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 2.7-3.7 3.9=100 H TRP 48 + QG2 ILE 77 OK 47 59 100 79 4.1-4.9 ~9319=33, 9313/3.2=29...(6) H THR 74 - QG2 ILE 77 far 0 91 0 - 5.5-6.5 H ASP 82 - QG2 ILE 77 far 0 99 0 - 6.0-7.0 H ALA 22 - QG2 ILE 77 far 0 100 0 - 6.4-8.0 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 2 assignments used, quality = 1.00: * H ILE 77 + HG12 ILE 77 OK 100 100 100 100 3.2-3.9 7098/1.8=86, 2462/2.1=86...(14) H ALA 73 - HG12 ILE 77 far 0 70 0 - 7.2-8.1 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 2.5-2.8 4.1=100 HB3 TRP 48 + HG12 ILE 77 OK 50 100 50 99 4.4-5.7 9322/2.1=71, ~8509=59...(11) HB3 PHE 40 - HG12 ILE 77 far 0 100 0 - 6.5-9.1 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 3.0-3.0 3.0=100 QB ALA 47 + HG12 ILE 77 OK 65 70 100 93 3.3-4.4 8304/2.1=62...(8) HB3 LEU 51 - HG12 ILE 77 far 0 88 0 - 7.8-9.7 QB ALA 45 - HG12 ILE 77 far 0 100 0 - 8.5-10.0 HG2 PRO 43 - HG12 ILE 77 far 0 93 0 - 9.6-11.6 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 2.1-2.4 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 - 9.3-10.4 HG2 ARG 44 - HG12 ILE 77 far 0 100 0 - 9.6-13.0 HG3 ARG 44 - HG12 ILE 77 far 0 100 0 - 9.8-13.2 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 - 8.4-10.9 QD1 LEU 83 - HG12 ILE 77 far 0 96 0 - 9.0-10.4 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 1.9-2.5 7098=100, 2462/2.1=83...(14) H ALA 73 - HG13 ILE 77 far 0 70 0 - 5.7-6.6 H ASP 53 - HB2 ARG 66 far 0 41 0 - 6.9-9.1 H VAL 103 - HG13 ILE 77 far 0 82 0 - 9.1-10.5 H ALA 73 - HB2 ARG 66 far 0 47 0 - 9.5-11.0 H ASP 53 - HB3 LYS 58 far 0 32 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (3.40, 1.57, 29.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.5-3.0 2423=100, 2422/1.8=84...(17) HB3 TRP 48 - HG13 ILE 77 poor 20 100 20 - 4.7-5.7 HB3 PHE 40 - HG13 ILE 77 far 0 100 0 - 7.1-10.1 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 12 assignments used, quality = 1.00: * HB ILE 77 + HG13 ILE 77 OK 99 100 100 99 2.5-2.7 3.0=92, 2464/2.1=35...(13) HG3 LYS 58 + HB3 LYS 58 OK 63 63 100 99 2.5-2.9 3.0=95, 1793/6748=22...(18) HG LEU 70 - HB2 ARG 66 far 2 47 5 - 3.7-5.7 QB ALA 47 - HG13 ILE 77 far 0 70 0 - 4.4-5.2 QB ALA 57 - HB3 LYS 58 far 0 53 0 - 4.6-5.2 HG3 LYS 58 - HB2 ARG 66 far 0 78 0 - 5.6-10.0 HB3 LEU 51 - HB2 ARG 66 far 0 63 0 - 6.4-10.0 HB2 LEU 36 - HB3 LYS 58 far 0 63 0 - 7.4-8.5 QB ALA 57 - HB2 ARG 66 far 0 67 0 - 7.6-8.5 HB3 LEU 51 - HG13 ILE 77 far 0 88 0 - 7.7-9.3 HB2 LEU 36 - HB2 ARG 66 far 0 78 0 - 9.3-10.4 QB ALA 45 - HG13 ILE 77 far 0 100 0 - 9.8-11.3 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 3.1-3.2 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): 1 out of 6 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 poor 12 100 50 25 3.5-5.0 7097/7098=15...(4) QD2 LEU 51 - HG13 ILE 77 far 0 88 0 - 5.4-6.7 HB2 LYS 52 - HB2 ARG 66 far 0 58 0 - 5.4-7.8 QD2 LEU 51 - HB2 ARG 66 far 0 63 0 - 5.8-7.2 QD2 LEU 51 - HB3 LYS 58 far 0 50 0 - 9.8-11.6 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 QD1 LEU 83 - HG13 ILE 77 far 0 96 0 - 9.0-10.3 HB2 PRO 43 - HG13 ILE 77 far 0 100 0 - 9.8-12.7 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 3.1-3.6 7099=84, 7098/2.1=61...(14) H ALA 73 - QD1 ILE 77 far 0 70 0 - 4.6-5.5 H ASP 53 - QD1 ILE 77 far 0 61 0 - 8.6-9.4 H VAL 103 - QD1 ILE 77 far 0 82 0 - 8.6-10.0 Violated in 3 structures by 0.00 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, 2422/2.1=56...(18) HB3 TRP 48 + QD1 ILE 77 OK 98 100 100 98 2.1-2.8 1.8/8509=63, 9322=47...(12) HB3 PHE 40 - QD1 ILE 77 far 0 100 0 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (1.46, 0.58, 13.39 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.1-2.4 3.2=83, 2.1/2465=62...(16) QB ALA 47 + QD1 ILE 77 OK 64 70 100 93 2.1-3.4 8304=45, 8303/8546=32...(14) HB3 LEU 51 - QD1 ILE 77 far 0 88 0 - 5.1-6.5 QB ALA 45 - QD1 ILE 77 far 0 100 0 - 7.0-8.4 HG LEU 70 - QD1 ILE 77 far 0 70 0 - 7.2-7.9 HG2 PRO 43 - QD1 ILE 77 far 0 93 0 - 8.9-10.6 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 1.9-2.5 2444=95, 2.1/2464=37...(22) 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 far 0 88 0 - 3.7-5.0 QG2 VAL 14 - QD1 ILE 77 far 0 100 0 - 4.2-5.5 HB2 LYS 52 - QD1 ILE 77 far 0 82 0 - 6.9-9.7 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 - 5.8-6.8 HG2 ARG 44 - QD1 ILE 77 far 0 100 0 - 8.3-11.7 HG3 ARG 44 - QD1 ILE 77 far 0 100 0 - 8.9-12.0 HB3 LYS 13 - QD1 ILE 77 far 0 82 0 - 9.1-10.5 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 4.1-4.8 3.9/2465=59...(10) H THR 74 + QD1 ILE 77 OK 90 91 100 99 3.2-4.7 3.0/8497=65, 3.6/9978=44...(14) H TRP 48 + QD1 ILE 77 OK 58 59 100 98 2.7-3.2 3.6/10789=62...(8) H ALA 22 - QD1 ILE 77 far 0 100 0 - 6.2-7.8 H ASP 82 - QD1 ILE 77 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (8.45, 4.38, 55.64 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 78 + HA ASN 78 OK 100 100 100 100 2.8-2.9 2.9=100 H ASP 82 - HA ASN 78 far 5 99 5 - 4.4-5.3 H THR 74 - HA ASN 78 far 0 91 0 - 8.1-8.8 H TRP 48 - HA ASN 78 far 0 59 0 - 9.4-10.4 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 2.3-3.0 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 3 assignments used, quality = 1.00: * HB3 ASN 78 + HA ASN 78 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ASP 82 - HA ASN 78 far 0 63 0 - 4.8-7.6 HB2 ASN 85 - HA ASN 78 far 0 100 0 - 8.7-12.2 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 4.2-4.5 4.5=97, 7122/2.9=56...(6) H GLU 75 - HA ASN 78 far 0 75 0 - 7.0-7.4 Violated in 7 structures by 0.01 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 4.4-5.3 4.5=100 HE21 GLN 86 - HA ASN 78 far 0 96 0 - 9.0-11.0 Violated in 5 structures by 0.12 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 3.4-3.5 3.6=100 HE3 TRP 42 - HA ASN 78 far 0 100 0 - 7.5-10.7 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 2.4-5.3 2358=100, 2359/1.8=92...(11) Violated in 5 structures by 0.19 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 2.2-3.6 4.1=97, 2486/1.8=75...(8) H ASP 82 - HB2 ASN 78 far 0 99 0 - 5.2-6.9 H THR 74 - HB2 ASN 78 far 0 91 0 - 6.5-8.6 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 2.3-3.0 3.0=100 HA ASP 82 - HB2 ASN 78 far 0 65 0 - 6.1-8.8 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 3 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 - 4.4-8.1 HB2 ASN 85 - HB2 ASN 78 far 0 100 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (7.57, 2.84, 37.16 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 78 + HB2 ASN 78 OK 100 100 100 100 2.2-3.3 3.5=100 H GLU 75 - HB2 ASN 78 poor 19 75 25 - 4.6-7.0 H GLN 86 - HB2 ASN 78 far 0 100 0 - 9.9-13.0 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 3.4-4.0 3.5=100 HE21 GLN 86 - HB2 ASN 78 far 0 96 0 - 7.9-11.5 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 2 assignments used, quality = 0.99: * H PHE 79 + HB2 ASN 78 OK 99 100 100 99 2.9-4.3 4.6=99 HE3 TRP 42 - HB2 ASN 78 far 0 100 0 - 9.8-12.9 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 2.5-4.1 2359=100, 2358/1.8=94...(11) 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 5 assignments used, quality = 1.00: * H ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.2-3.5 4.1=99, 2478/1.8=77...(8) H ASP 82 - HB2 ASN 85 far 0 77 0 - 5.2-8.5 H ASP 82 - HB3 ASN 78 far 0 99 0 - 5.4-7.0 H THR 74 - HB3 ASN 78 far 0 91 0 - 6.3-8.3 H TRP 48 - HB3 ASN 78 far 0 59 0 - 9.2-12.1 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 5 assignments used, quality = 1.00: * HA ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASN 85 + HB2 ASN 85 OK 65 65 100 100 2.3-3.0 3.0=100 HA ASP 82 - HB2 ASN 85 poor 16 45 35 - 2.9-5.9 HA ASP 82 - HB3 ASN 78 far 0 65 0 - 6.8-9.1 HA ASN 78 - HB2 ASN 85 far 0 79 0 - 8.7-12.2 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 3 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 - 8.3-11.0 HB2 ASN 78 - HB2 ASN 85 far 0 79 0 - 8.6-13.6 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 2.1-3.1 3.5=100 H GLN 86 + HB2 ASN 85 OK 74 79 100 94 2.4-4.3 7493=59, 7494/1.8=57...(8) H GLU 75 - HB3 ASN 78 far 0 75 0 - 4.6-6.4 HD22 ASN 87 - HB2 ASN 85 far 0 72 0 - 7.1-9.1 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 3.4-3.9 3.5=100 HE21 GLN 86 - HB2 ASN 85 far 0 71 0 - 6.2-9.0 HE21 GLN 86 - HB3 ASN 78 far 0 96 0 - 8.4-12.0 HE21 GLN 89 - HB2 ASN 85 far 0 77 0 - 9.3-15.9 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 3 assignments used, quality = 1.00: * H PHE 79 + HB3 ASN 78 OK 100 100 100 100 2.8-3.9 7141=100, 2484/1.8=73...(6) HE3 TRP 42 - HB3 ASN 78 far 0 100 0 - 9.2-13.0 H PHE 79 - HB2 ASN 85 far 0 79 0 - 9.8-13.0 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): 1 out of 5 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 far 0 94 0 - 4.8-4.9 HA LYS 98 - HA PHE 79 far 0 90 0 - 9.3-11.6 HA LYS 84 - HA PHE 79 far 0 96 0 - 9.4-10.1 HA ALA 73 - HA PHE 79 far 0 90 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2496 from cnoeabs.peaks (3.67, 4.74, 60.43 ppm; 6.00 A): 1 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 poor 16 92 30 58 6.1-7.5 10562/10371=36...(3) 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 2.0-3.0 3.7=80, 7147/3.0=46...(10) H LYS 84 - HA PHE 79 far 0 85 0 - 6.6-7.4 HE3 TRP 16 - HA PHE 79 far 0 100 0 - 8.8-10.4 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 2.0-4.0 2397=100, 2398/1.8=94...(15) HA THR 74 - HB2 PHE 79 far 0 85 0 - 7.5-9.1 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 2.3-3.0 7145=100, 7146/1.8=89...(10) 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 - 8.1-11.9 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 - 7.5-9.1 HA GLN 96 - HB2 PHE 79 far 0 79 0 - 9.5-13.1 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 2.3-2.7 2.4=100 HE3 TRP 16 - HB2 PHE 79 far 0 100 0 - 6.2-10.1 H LYS 84 - HB2 PHE 79 far 0 85 0 - 7.9-9.3 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 2 assignments used, quality = 1.00: * H TRP 80 + HB2 PHE 79 OK 100 100 100 100 2.3-4.1 4.7=96, 7159/1.8=93...(17) H LEU 15 - HB2 PHE 79 far 0 99 0 - 9.6-13.6 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 2.0-3.3 2398=100, 2397/1.8=93...(17) HA THR 74 - HB3 PHE 79 far 0 85 0 - 7.4-8.6 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 2.2-2.8 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 - 8.5-10.8 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 5 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 40 94 45 95 4.2-5.6 2.9/7159=50...(14) HA ALA 73 - HB3 PHE 79 far 0 90 0 - 7.5-8.6 HA LYS 98 - HB3 PHE 79 far 0 90 0 - 7.6-9.9 HB3 TRP 16 - HB3 PHE 79 far 0 99 0 - 9.4-12.6 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 - 6.3-8.6 H LYS 84 - HB3 PHE 79 far 0 85 0 - 8.5-9.3 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 2 assignments used, quality = 1.00: * H TRP 80 + HB3 PHE 79 OK 100 100 100 100 2.3-3.9 7159=100, 2509/1.8=79...(12) H LEU 15 - HB3 PHE 79 far 0 99 0 - 9.7-12.2 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 2.7-2.8 2.9=100 H LEU 15 - HA TRP 80 far 0 99 0 - 9.6-10.7 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 2.4-3.0 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 - 7.4-9.3 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 = 0.99: * HE3 TRP 80 + HA TRP 80 OK 93 100 100 93 2.2-4.9 4.7=70, 10619/3.6=31...(9) QE PHE 79 + HA TRP 80 OK 82 100 85 97 3.9-5.8 2.2/10006=56...(13) HE22 GLN 86 - HA TRP 80 far 0 81 0 - 5.7-7.6 QE PHE 104 - HA TRP 80 far 0 99 0 - 6.0-9.1 HE22 GLN 81 - HA TRP 80 far 0 71 0 - 7.0-9.1 QD PHE 99 - HA TRP 80 far 0 100 0 - 7.5-8.8 H ASN 20 - HA TRP 80 far 0 99 0 - 7.7-10.8 HH2 TRP 42 - HA TRP 80 far 0 87 0 - 7.9-13.4 Violated in 2 structures by 0.01 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 2.1-2.6 3.6=100 H LEU 15 - HB2 TRP 80 far 0 99 0 - 7.4-9.5 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 2.4-3.0 3.0=100 HB2 PHE 79 + HB2 TRP 80 OK 93 94 100 99 4.0-6.5 2509/3.6=77, ~10006=51...(9) HB3 TRP 16 - HB2 TRP 80 far 0 100 0 - 7.1-10.5 HA LYS 84 - HB2 TRP 80 far 0 70 0 - 8.4-9.6 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 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (7.30, 3.24, 28.94 ppm; 6.00 A): 2 out of 9 assignments used, quality = 1.00: * HE3 TRP 80 + HB2 TRP 80 OK 100 100 100 100 2.4-4.2 4.2=100 QE PHE 79 + HB2 TRP 80 OK 78 100 80 98 4.9-7.9 ~10006=56, 2524/3.0=45...(8) HH2 TRP 42 - HB2 TRP 80 far 13 87 15 - 5.7-11.4 QE PHE 104 - HB2 TRP 80 far 10 99 10 - 6.5-8.9 HE22 GLN 81 - HB2 TRP 80 far 7 71 10 - 6.4-10.0 QD PHE 99 - HB2 TRP 80 far 0 100 0 - 7.3-9.0 HZ3 TRP 42 - HB2 TRP 80 far 0 65 0 - 7.9-12.0 H ASN 20 - HB2 TRP 80 far 0 99 0 - 8.0-9.8 HE22 GLN 86 - HB2 TRP 80 far 0 81 0 - 8.2-9.9 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 1 assignment used, quality = 1.00: * HA ILE 77 + HB3 TRP 80 OK 100 100 100 100 2.9-5.5 2428=100, 2427/1.8=76...(6) Violated in 4 structures by 0.12 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 2.4-3.5 3.6=100 H LEU 15 - HB3 TRP 80 far 0 99 0 - 7.5-9.0 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 23 94 25 97 4.1-7.0 4.7/7165=65, ~10006=37...(10) HB3 TRP 16 - HB3 TRP 80 far 0 100 0 - 6.5-8.9 HA LYS 84 - HB3 TRP 80 far 0 70 0 - 7.4-9.6 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 2.5-4.2 4.2=100 QE PHE 79 + HB3 TRP 80 OK 77 100 80 96 4.7-7.3 ~10006=46, 2524/3.0=41...(9) QE PHE 104 - HB3 TRP 80 poor 7 99 25 30 5.1-8.7 8885/11274=16...(3) HH2 TRP 42 - HB3 TRP 80 far 4 87 5 - 5.6-12.4 QD PHE 99 - HB3 TRP 80 far 0 100 0 - 6.8-9.0 H ASN 20 - HB3 TRP 80 far 0 99 0 - 7.1-9.2 HE22 GLN 81 - HB3 TRP 80 far 0 71 0 - 7.7-10.3 HZ3 TRP 42 - HB3 TRP 80 far 0 65 0 - 7.9-12.5 HE22 GLN 86 - HB3 TRP 80 far 0 81 0 - 8.1-9.9 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 26 77 35 95 1.9-4.3 3.0/10565=34, 10075=28...(19) HG3 LYS 84 - QD2 LEU 83 far 0 87 0 - 5.5-8.4 HD3 LYS 84 - QD2 LEU 83 far 0 92 0 - 5.7-9.3 QB ALA 93 - QD2 LEU 83 far 0 59 0 - 7.5-10.1 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): 1 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 far 0 77 0 - 4.0-6.1 HG3 LYS 84 - QD1 LEU 83 far 0 87 0 - 5.0-8.3 HD3 LYS 84 - QD1 LEU 83 far 0 92 0 - 5.2-9.3 QB ALA 93 - QD1 LEU 83 far 0 59 0 - 6.8-9.9 HG LEU 17 - QD1 LEU 83 far 0 73 0 - 8.5-10.7 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 2.0-3.2 3.2=100 HG2 GLU 94 + QG2 ILE 90 OK 93 99 95 100 2.5-4.9 10114=78, 1.8/10117=66...(29) HB3 GLU 94 + QG2 ILE 90 OK 91 96 95 99 1.9-5.3 3.0/10117=52...(26) HG2 GLU 110 - QG2 ILE 23 far 0 62 0 - 9.4-25.2 HB3 GLU 54 - QG2 ILE 23 far 0 86 0 - 9.4-10.4 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 14 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 100 99 2.3-3.2 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 68 84 90 91 2.1-4.3 3.0/10117=32...(20) HB3 GLN 89 - QG2 ILE 90 far 0 100 0 - 4.6-7.0 HB2 LYS 31 - QG2 ILE 28 far 0 84 0 - 5.2-7.3 HB2 GLN 72 - QG2 ILE 23 far 0 48 0 - 6.1-7.3 HB2 GLN 27 - QG2 ILE 28 far 0 90 0 - 6.3-6.9 HB3 GLN 27 - QG2 ILE 28 far 0 86 0 - 6.8-7.0 HB VAL 69 - QG2 ILE 23 far 0 78 0 - 7.3-8.4 HB3 GLU 101 - QG2 ILE 23 far 0 86 0 - 8.5-9.8 HB3 LEU 70 - QG2 ILE 23 far 0 87 0 - 8.9-9.7 HG3 PRO 43 - QG2 ILE 23 far 0 65 0 - 9.3-11.8 HB ILE 90 - QG2 ILE 23 far 0 57 0 - 9.5-14.8 HB VAL 69 - QG2 ILE 28 far 0 93 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.98: QD1 ILE 28 + QG2 ILE 28 OK 86 88 100 98 1.7-1.8 2.1/763=42, 3.2=41...(29) * QD1 ILE 90 + QG2 ILE 90 OK 76 100 100 76 1.8-3.3 3.2=42, 2.1/3554=15...(17) QG2 VAL 21 + QG2 ILE 23 OK 24 51 90 52 2.8-3.4 11149=34, 2.1/11148=10...(7) QD2 LEU 12 - QG2 ILE 23 far 0 57 0 - 3.5-4.2 QG2 VAL 21 - QG2 ILE 90 far 0 65 0 - 6.2-9.7 QD1 ILE 90 - QG2 ILE 23 far 0 88 0 - 8.5-13.3 QD2 LEU 12 - QG2 ILE 90 far 0 71 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 4 out of 12 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 ILE 90 + HB3 GLU 94 OK 95 95 100 100 1.9-5.3 10117/3.0=60...(27) QD1 ILE 67 + HB2 GLU 63 OK 50 50 100 100 4.6-5.2 9750/3.0=67, ~9756=52...(18) QD2 LEU 36 + HB3 GLU 54 OK 36 98 55 68 4.7-6.0 8247/9189=35...(5) HB3 LEU 55 - HB3 GLU 54 far 5 96 5 - 5.3-6.2 QG2 VAL 69 - HB3 GLU 54 far 0 99 0 - 5.9-6.9 HG2 LYS 52 - HB3 GLU 54 far 0 96 0 - 6.1-7.4 QD1 ILE 23 - HB3 GLU 54 far 0 80 0 - 6.8-7.9 QG2 VAL 69 - HB2 GLU 63 far 0 60 0 - 8.3-9.1 HB3 LEU 55 - HB2 GLU 63 far 0 56 0 - 8.4-9.6 QD1 ILE 67 - HB3 GLU 54 far 0 89 0 - 9.0-10.6 QG2 ILE 23 - HB3 GLU 54 far 0 87 0 - 9.4-10.4 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): 6 out of 15 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 57 71 100 80 2.4-3.0 3.0=56, 4.0/3556=9...(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 OK 29 63 60 77 2.0-7.9 ~10117=10, ~10114=10...(31) HG13 ILE 90 - HB3 GLU 94 poor 19 95 20 - 2.0-8.1 HB2 GLU 94 - HG12 ILE 90 far 0 84 0 - 4.1-6.5 HB3 GLN 89 - HG12 ILE 90 far 0 100 0 - 5.8-9.1 HB VAL 69 - HB3 GLU 54 far 0 92 0 - 8.1-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 95 0 - 8.2-13.7 HB3 GLN 27 - HB3 GLU 54 far 0 84 0 - 9.2-10.7 HB2 GLN 27 - HB3 GLU 54 far 0 88 0 - 9.3-10.5 HB3 LEU 70 - HB2 GLU 63 far 0 59 0 - 9.8-10.8 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.9-10.8 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 5 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 94 95 100 100 1.9-4.8 10115/3.0=63...(25) QG2 VAL 21 - HG12 ILE 90 far 0 65 0 - 7.1-12.3 QG2 VAL 21 - HB3 GLU 94 far 0 57 0 - 9.1-13.5 QD2 LEU 12 - HB3 GLU 54 far 0 69 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 3 out of 21 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 90 + HB2 GLU 94 OK 81 82 100 99 2.1-4.3 10117/3.0=54...(21) QD2 LEU 36 + HB2 GLU 54 OK 75 99 100 76 3.6-4.8 8247/9192=34, 9169=23...(9) QD1 ILE 67 - HB3 GLU 63 far 13 87 15 - 5.0-5.4 HB3 LEU 55 - HB2 GLU 54 far 5 97 5 - 5.1-5.7 QG2 VAL 69 - HB2 GLN 72 far 3 61 5 - 5.1-7.3 QD1 ILE 23 - HB2 GLN 72 far 0 44 0 - 5.9-8.0 QG2 ILE 23 - HB2 GLN 72 far 0 49 0 - 6.1-7.3 QG2 VAL 69 - HB2 GLU 54 far 0 100 0 - 6.1-7.0 QG2 VAL 69 - HB3 GLU 101 far 0 99 0 - 7.4-9.0 QD1 ILE 11 - HB3 GLU 101 far 0 94 0 - 7.5-9.8 HG2 LYS 52 - HB2 GLU 54 far 0 97 0 - 7.6-8.7 QD1 ILE 23 - HB2 GLU 54 far 0 81 0 - 7.9-9.0 QG2 VAL 69 - HB3 GLU 63 far 0 97 0 - 8.2-9.0 QG2 ILE 23 - HB3 GLU 101 far 0 87 0 - 8.5-9.8 QD1 ILE 11 - HB2 GLN 72 far 0 55 0 - 8.7-10.4 HB3 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.1-10.2 QD1 ILE 23 - HB3 GLU 101 far 0 79 0 - 9.2-10.5 QD1 ILE 67 - HB2 GLN 72 far 0 51 0 - 9.2-10.6 QD2 LEU 36 - HB2 GLN 72 far 0 59 0 - 9.3-11.8 QD1 ILE 67 - HB2 GLU 54 far 0 91 0 - 9.5-11.2 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 11 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 3.0-3.0 3.0=51, 2610/3.0=27...(20) 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 53 58 100 91 2.9-3.0 3.0=52, 1.8/1982=26...(18) HG2 GLU 63 + HB3 GLU 63 OK 53 56 100 93 2.2-2.5 3.0=52, 1.8/1989=25...(20) HB3 GLU 94 - HG13 ILE 90 poor 19 96 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 15 99 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 82 0 - 4.1-6.5 HG2 GLU 110 - HB2 GLU 54 far 0 76 0 - 7.4-34.2 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 9 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 78 82 95 100 1.9-5.5 10115/3.0=76...(22) QD2 LEU 12 + HB3 GLU 101 OK 45 69 100 65 3.7-5.2 8780/9673=32...(8) QD2 LEU 12 + HB2 GLN 72 OK 37 37 100 100 1.9-2.9 8075=48, 8776/3.0=46...(26) QG2 VAL 21 - HG13 ILE 90 far 0 65 0 - 7.0-12.0 QD1 ILE 28 - HB3 GLU 101 far 0 87 0 - 8.4-10.1 QG2 VAL 21 - HB2 GLN 72 far 0 33 0 - 9.1-10.2 QD1 ILE 28 - HB2 GLN 72 far 0 49 0 - 9.7-11.3 QG2 VAL 21 - HB2 GLU 94 far 0 47 0 - 9.8-12.3 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 8 assignments used, quality = 0.97: * QG2 ILE 90 + QD1 ILE 90 OK 82 100 100 82 1.8-3.3 3.2=50, 3554/2.1=17...(17) QG2 ILE 28 + QD1 ILE 28 OK 63 64 100 99 1.7-1.8 3.2=49, 763/2.1=47...(29) QD1 ILE 11 + QD1 ILE 28 OK 53 58 95 95 1.8-3.5 167/8762=36, 2.1/8763=33...(16) QG1 VAL 29 - QD1 ILE 28 far 0 44 0 - 6.3-6.6 QD2 LEU 36 - QD1 ILE 28 far 0 62 0 - 7.0-7.8 QG2 VAL 69 - QD1 ILE 28 far 0 64 0 - 7.7-8.9 QG2 ILE 23 - QD1 ILE 90 far 0 90 0 - 8.5-13.3 QD2 LEU 109 - QD1 ILE 28 far 0 46 0 - 8.9-22.3 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 96 96 100 100 1.9-4.8 3.0/10115=64...(25) HG2 GLU 94 + QD1 ILE 90 OK 89 99 90 100 1.9-6.4 10115=98, 1.8/10118=70...(26) 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 11 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QD1 ILE 90 OK 79 84 95 99 1.9-5.5 3.0/10115=57...(22) HB ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-3.2 3.2=100 HB3 GLN 89 - QD1 ILE 90 far 0 100 0 - 5.1-8.1 HB2 LYS 31 - QD1 ILE 28 far 0 48 0 - 6.4-9.4 HB2 GLN 27 - QD1 ILE 28 far 0 53 0 - 6.9-7.4 HB3 GLN 27 - QD1 ILE 28 far 0 49 0 - 7.0-7.6 HB VAL 69 - QD1 ILE 28 far 0 56 0 - 8.2-9.7 HB3 GLU 101 - QD1 ILE 28 far 0 63 0 - 8.4-10.1 HB2 GLN 72 - QD1 ILE 28 far 0 32 0 - 9.7-11.3 HG2 PRO 100 - QD1 ILE 28 far 0 62 0 - 9.8-11.8 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 2.7-2.9 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 4 assignments used, quality = 1.00: * QB ALA 93 + HA ALA 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 66 - HA ALA 64 far 0 43 0 - 5.1-6.8 HB3 LYS 98 - HA ALA 93 far 0 100 0 - 7.7-9.5 HB ILE 61 - HA ALA 64 far 0 25 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (7.65, 4.01, 54.67 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 94 + HA ALA 93 OK 100 100 100 100 3.5-3.6 3.6=100 HE22 GLN 96 - HA ALA 93 far 5 100 5 - 5.0-7.6 H VAL 69 - HA ALA 64 far 0 27 0 - 6.2-6.6 HE3 TRP 16 - HA ALA 93 far 0 70 0 - 8.5-11.5 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 3.1-4.1 7200=100, 7208/2583=74...(6) HD22 ASN 68 - HA ALA 64 far 0 39 0 - 6.0-6.4 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 2 assignments used, quality = 0.95: * HB2 GLN 96 + HA ALA 93 OK 95 100 95 100 2.1-5.3 1.8/2583=87, 2640=57...(9) HB3 ARG 66 - HA ALA 64 far 0 51 0 - 5.5-6.9 Violated in 10 structures by 0.18 A. Peak 2583 from cnoeabs.peaks (1.87, 4.01, 54.67 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.98: * HB3 GLN 96 + HA ALA 93 OK 98 100 100 98 2.0-3.9 1.8/2582=61, 2650=59...(8) HG3 GLU 56 - HA ALA 64 far 0 41 0 - 9.8-11.5 Violated in 2 structures by 0.01 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 - 6.4-12.6 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 3 assignments used, quality = 1.00: * H GLU 94 + QB ALA 93 OK 100 100 100 100 2.1-2.6 7179=100, 3.0/10095=45...(8) HE22 GLN 96 - QB ALA 93 far 0 100 0 - 6.0-8.4 HE3 TRP 16 - QB ALA 93 far 0 70 0 - 8.3-11.1 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 2.7-2.9 3.0=100 HE22 GLN 96 - HA GLU 94 far 0 100 0 - 7.7-10.2 HE3 TRP 16 - HA GLU 94 far 0 70 0 - 9.0-12.5 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 3 assignments used, quality = 1.00: * HB2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.4-2.7 3.0=100 HB ILE 90 - HA GLU 94 far 0 100 0 - 4.3-9.1 HG13 ILE 90 - HA GLU 94 far 0 84 0 - 4.7-9.3 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 3 assignments used, quality = 1.00: * HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-3.0 3.0=96, 3.0/2610=44...(30) HG2 GLU 94 + HA GLU 94 OK 100 100 100 100 3.1-3.6 2610=87, 1.8/2617=61...(27) HG12 ILE 90 - HA GLU 94 far 0 96 0 - 5.0-8.2 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 3.1-3.6 2610=87, 1.8/2617=61...(27) HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-3.0 3.0=96, 3.0/2610=44...(30) HG12 ILE 90 - HA GLU 94 far 0 99 0 - 5.0-8.2 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 4 assignments used, quality = 1.00: * HG3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-3.6 2617=100, 1.8/2610=81...(24) HG2 GLN 96 - HA GLU 94 far 0 98 0 - 5.9-7.8 HG3 GLN 89 - HA GLU 94 far 0 95 0 - 8.5-14.3 HG2 GLN 89 - HA GLU 94 far 0 100 0 - 9.6-14.5 Violated in 1 structures by 0.01 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 3.5-3.6 7181=72, 7184/3.0=49...(11) H GLU 54 + HB2 GLU 54 OK 80 81 100 100 3.3-3.5 6685=87, 6686/1.8=78...(17) H GLU 94 - HG13 ILE 90 far 8 82 10 - 3.1-8.2 HE3 TRP 16 - HG13 ILE 90 far 2 50 5 - 3.9-10.6 H VAL 69 - HB2 GLN 72 far 0 57 0 - 5.4-7.6 HE22 GLN 96 - HB3 GLU 101 far 0 64 0 - 7.2-13.6 H VAL 69 - HB3 GLU 101 far 0 34 0 - 7.3-9.0 H LYS 84 - HG13 ILE 90 far 0 77 0 - 7.8-13.4 HE3 TRP 16 - HB2 GLU 94 far 0 70 0 - 8.2-11.6 HE22 GLN 96 - HG13 ILE 90 far 0 81 0 - 8.6-14.2 HE22 GLN 96 - HB2 GLN 72 far 0 96 0 - 8.7-14.7 H VAL 69 - HB3 GLU 63 far 0 29 0 - 9.4-9.7 HE22 GLN 96 - HB2 GLU 94 far 0 100 0 - 9.4-11.7 HE21 GLN 19 - HG13 ILE 90 far 0 75 0 - 9.9-18.8 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 2.4-2.7 3.0=100 HA VAL 69 + HB2 GLN 72 OK 37 93 40 99 2.8-5.3 2293/1.8=54, 2174/3.0=49...(11) HA GLU 94 - HG13 ILE 90 far 0 82 0 - 4.7-9.3 HA VAL 69 - HB3 GLU 101 far 0 61 0 - 5.1-7.0 HA ILE 61 - HB3 GLU 63 far 0 42 0 - 8.7-9.1 HA ILE 61 - HB2 GLU 54 far 0 65 0 - 9.2-10.7 HA GLN 81 - HG13 ILE 90 far 0 77 0 - 9.3-15.4 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 13 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 3.0-3.0 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 93 2.9-3.0 3.0=56, 1988/1.8=28...(18) HG2 GLU 63 + HB3 GLU 63 OK 42 44 100 95 2.2-2.5 3.0=56, 1988/1.8=28...(19) HB3 GLU 94 - HG13 ILE 90 poor 16 82 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 12 81 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 96 0 - 4.1-6.5 HB VAL 102 - HB2 GLN 72 far 0 54 0 - 4.6-7.1 HB VAL 102 - HB3 GLU 101 far 0 31 0 - 5.0-5.4 HG2 GLU 110 - HB2 GLU 54 far 0 76 0 - 7.4-34.2 HB VAL 102 - HG13 ILE 90 far 0 42 0 - 8.5-16.4 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 3.0-3.0 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 92 2.9-3.0 3.0=56, 1988/1.8=26...(16) HG2 GLU 63 + HB3 GLU 63 OK 37 40 100 94 2.2-2.5 3.0=56, 1988/1.8=27...(18) HB3 GLU 94 - HG13 ILE 90 poor 16 81 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 12 82 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 99 0 - 4.1-6.5 HG2 GLU 110 - HB2 GLU 54 far 0 72 0 - 7.4-34.2 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 22 assignments used, quality = 1.00: * HG3 GLU 94 + HB2 GLU 94 OK 96 100 100 96 2.4-2.6 3.0=58, 1.8/2611=33...(22) HG3 GLU 54 + HB2 GLU 54 OK 79 81 100 97 2.9-3.0 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 HG3 GLU 101 + HB3 GLU 101 OK 41 43 100 96 2.3-2.4 3.0=58, 2859/1.8=26...(19) HG2 GLU 101 + HB3 GLU 101 OK 41 44 100 93 3.0-3.0 3.0=58, 2858/3.0=28...(14) HB3 GLN 72 - HB3 GLU 101 poor 11 49 80 29 2.0-4.9 10491/4.0=12, 3.0/9673=7...(7) HG3 GLU 94 - HG13 ILE 90 far 0 82 0 - 3.5-8.1 HG3 GLU 101 - HB2 GLN 72 far 0 70 0 - 3.6-7.3 HB2 GLU 75 - HB2 GLN 72 far 0 89 0 - 4.4-6.0 HG2 GLU 101 - HB2 GLN 72 far 0 72 0 - 5.0-8.2 HB2 GLU 75 - HB3 GLU 101 far 0 57 0 - 5.8-8.0 HB3 GLU 75 - HB2 GLN 72 far 0 88 0 - 5.8-7.6 HG2 GLN 89 - HG13 ILE 90 far 0 80 0 - 5.9-8.6 HG3 GLN 89 - HG13 ILE 90 far 0 73 0 - 6.0-9.6 HB2 GLN 86 - HG13 ILE 90 far 0 77 0 - 6.0-12.2 HG3 GLN 89 - HB2 GLU 94 far 0 95 0 - 6.7-12.6 HB3 GLU 75 - HB3 GLU 101 far 0 56 0 - 6.7-9.2 HG2 GLN 89 - HB2 GLU 94 far 0 100 0 - 7.6-12.2 HG2 GLN 96 - HB2 GLU 94 far 0 98 0 - 7.8-9.6 HG2 GLN 86 - HG13 ILE 90 far 0 53 0 - 8.3-13.7 HG2 GLN 96 - HG13 ILE 90 far 0 77 0 - 8.3-12.4 HG2 GLN 96 - HB3 GLU 101 far 0 61 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (7.54, 1.98, 29.16 ppm; 4.13 A): 2 out of 8 assignments used, quality = 1.00: * H ALA 95 + HB2 GLU 94 OK 100 100 100 100 3.1-4.0 4.2=94, 7185/3.9=60...(8) H ALA 95 + HG13 ILE 90 OK 59 82 75 97 3.2-7.1 11184/2.1=52, ~8522=40...(9) H GLU 75 - HB2 GLN 72 far 10 96 10 - 5.0-5.6 H LEU 83 - HG13 ILE 90 far 0 77 0 - 6.2-11.9 H GLU 75 - HB3 GLU 101 far 0 64 0 - 7.3-9.3 H GLN 86 - HG13 ILE 90 far 0 66 0 - 8.2-13.5 HD21 ASN 78 - HB2 GLN 72 far 0 76 0 - 8.8-10.7 H LEU 83 - HB2 GLU 94 far 0 98 0 - 9.5-12.1 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 2.3-3.0 7182=50, 7181/1.8=45...(15) H GLU 54 + HB3 GLU 54 OK 94 94 100 100 2.1-2.2 6686=99, 6685/1.8=69...(15) H GLU 94 - HG12 ILE 90 far 9 95 10 - 3.5-8.0 HE3 TRP 16 - HG12 ILE 90 far 0 61 0 - 5.0-11.1 H LYS 84 - HG12 ILE 90 far 0 91 0 - 7.0-13.5 HE3 TRP 16 - HB3 GLU 94 far 0 70 0 - 7.0-13.0 HE22 GLN 96 - HB3 GLU 94 far 0 100 0 - 9.2-11.4 HE22 GLN 96 - HG12 ILE 90 far 0 94 0 - 9.4-14.7 HE21 GLN 19 - HG12 ILE 90 far 0 88 0 - 9.7-18.1 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 2.3-3.0 3.0=100 HA GLU 94 - HG12 ILE 90 far 0 95 0 - 5.0-8.2 HA GLN 81 - HG12 ILE 90 far 0 91 0 - 9.1-15.6 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 13 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 80 93 100 85 2.4-3.0 3.0=65, ~3554=10...(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 50 100 60 84 2.0-7.9 2611/3.0=14, ~10117=11...(32) HG13 ILE 90 - HB3 GLU 94 poor 17 84 25 80 2.0-8.1 ~10115=12, ~10118=12...(28) HB2 GLU 94 - HG12 ILE 90 far 0 95 0 - 4.1-6.5 HB3 GLN 89 - HG12 ILE 90 far 0 75 0 - 5.8-9.1 HB VAL 69 - HB3 GLU 54 far 0 95 0 - 8.1-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 84 0 - 8.2-13.7 HB3 GLN 27 - HB3 GLU 54 far 0 96 0 - 9.2-10.7 HB2 GLN 27 - HB3 GLU 54 far 0 96 0 - 9.3-10.5 HB3 LEU 70 - HB3 GLU 54 far 0 69 0 - 9.9-10.8 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 12 assignments used, quality = 1.00: * HG3 GLU 94 + HB3 GLU 94 OK 99 100 100 99 3.0-3.0 3.0=77, 2617/3.0=37...(25) HG3 GLU 54 + HB3 GLU 54 OK 95 95 100 100 2.6-2.8 1649=94, 1.8/1642=61...(24) HG3 GLU 94 - HG12 ILE 90 far 5 95 5 - 3.5-7.9 HG3 GLN 89 - HG12 ILE 90 far 0 87 0 - 4.7-9.1 HG2 GLN 89 - HG12 ILE 90 far 0 93 0 - 5.2-8.8 HG3 GLN 89 - HB3 GLU 94 far 0 95 0 - 6.3-12.8 HG2 GLN 96 - HB3 GLU 94 far 0 98 0 - 7.1-9.2 HB2 GLN 86 - HG12 ILE 90 far 0 91 0 - 7.2-11.5 HG2 GLN 89 - HB3 GLU 94 far 0 100 0 - 7.5-13.5 HG2 GLN 96 - HG12 ILE 90 far 0 91 0 - 8.5-12.9 HB3 GLN 49 - HB3 GLU 54 far 0 96 0 - 8.7-9.9 HG2 GLN 86 - HG12 ILE 90 far 0 65 0 - 9.0-13.5 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 6 assignments used, quality = 1.00: * H ALA 95 + HB3 GLU 94 OK 100 100 100 100 2.3-4.2 4.2=94, 7185/3.9=60...(12) H ALA 95 + HG12 ILE 90 OK 41 95 45 96 3.9-7.5 11184/2.1=52, ~8522=40...(8) H LEU 83 - HG12 ILE 90 far 0 90 0 - 5.5-11.7 H GLN 86 - HG12 ILE 90 far 0 79 0 - 7.8-13.1 H GLN 49 - HB3 GLU 54 far 0 65 0 - 8.4-9.0 H LEU 83 - HB3 GLU 94 far 0 98 0 - 9.2-13.8 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 2 assignments used, quality = 1.00: * H GLU 94 + HG2 GLU 94 OK 100 100 100 100 1.9-2.6 7184/1.8=76, 3.0/2610=62...(14) HE3 TRP 16 - HG2 GLU 94 far 0 70 0 - 8.7-12.5 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 1 assignment used, quality = 1.00: * HA GLU 94 + HG2 GLU 94 OK 100 100 100 100 3.1-3.6 2617/1.8=67, 3.7=60...(28) 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 4 assignments used, quality = 1.00: * HB2 GLU 94 + HG2 GLU 94 OK 99 100 100 99 3.0-3.0 3.0=84, 3.0/2610=40...(24) HB ILE 90 + HG2 GLU 94 OK 59 100 65 91 2.4-8.0 3.2/10115=31...(32) HG13 ILE 90 - HG2 GLU 94 far 13 84 15 - 2.3-7.7 HB3 GLN 89 - HG2 GLU 94 far 0 84 0 - 8.3-12.8 Violated in 7 structures by 0.05 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 4 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 - 5.8-11.6 HG2 GLN 89 - HG2 GLU 94 far 0 100 0 - 7.3-12.6 HG2 GLN 96 - HG2 GLU 94 far 0 98 0 - 7.6-9.9 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 3.8-4.5 3.6/2610=75...(11) Violated in 11 structures by 0.03 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 2.0-3.4 7184=100, 2609/1.8=76...(11) HE22 GLN 96 - HG2 GLU 101 far 0 50 0 - 7.6-14.0 HE22 GLN 96 - HG3 GLU 101 far 0 49 0 - 7.7-14.0 H VAL 69 - HG3 GLU 101 far 0 25 0 - 8.7-11.2 H VAL 69 - HG2 GLU 101 far 0 26 0 - 9.0-11.6 HE3 TRP 16 - HG3 GLU 94 far 0 70 0 - 9.9-12.8 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 3 assignments used, quality = 1.00: * HA GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.3-3.6 2593=77, 2610/1.8=71...(24) HA VAL 69 - HG3 GLU 101 far 0 47 0 - 6.9-9.3 HA VAL 69 - HG2 GLU 101 far 0 48 0 - 7.5-9.9 Violated in 1 structures by 0.02 A. Peak 2618 from cnoeabs.peaks (1.98, 2.25, 36.98 ppm; 2.89 A): 3 out of 16 assignments used, quality = 1.00: * HB2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.4-2.6 3.0=89, 2611/1.8=43...(24) HB3 GLU 101 + HG2 GLU 101 OK 29 30 100 99 3.0-3.0 3.0=89, 3.0/2840=38...(15) HB3 GLU 101 + HG3 GLU 101 OK 29 29 100 99 2.3-2.4 3.0=89, 1.8/2847=26...(21) HB3 PRO 100 - HG2 GLU 101 poor 11 46 95 26 3.3-3.9 4.9/2840=16, 3.9/7266=12 HG13 ILE 90 - HG3 GLU 94 far 8 84 10 - 3.5-8.1 HG2 PRO 100 - HG3 GLU 101 lone 6 42 100 14 2.7-3.2 7259/7266=10...(3) HG2 PRO 100 - HG2 GLU 101 lone 5 44 100 11 2.4-2.6 7259/7266=9, 7273/7274=2 HB2 GLN 72 - HG3 GLU 101 far 5 46 10 - 3.6-7.3 HB ILE 90 - HG3 GLU 94 far 0 100 0 - 3.9-8.7 HG3 PRO 100 - HG2 GLU 101 far 0 44 0 - 4.1-4.4 HG3 PRO 100 - HG3 GLU 101 far 0 42 0 - 4.4-4.8 HB3 PRO 100 - HG3 GLU 101 far 0 44 0 - 4.4-4.9 HB2 GLN 72 - HG2 GLU 101 far 0 47 0 - 5.0-8.2 HB VAL 69 - HG3 GLU 101 far 0 48 0 - 9.1-11.3 HB3 GLN 89 - HG3 GLU 94 far 0 84 0 - 9.2-12.9 HB VAL 69 - HG2 GLU 101 far 0 49 0 - 9.7-11.9 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 5 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 3.0-3.0 3.0=51, 3.0/2617=27...(25) HG12 ILE 90 - HG3 GLU 94 far 0 96 0 - 3.5-7.9 HB VAL 102 - HG3 GLU 101 far 0 23 0 - 5.7-6.0 HB VAL 102 - HG2 GLU 101 far 0 24 0 - 6.7-7.1 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 3.0-3.0 3.0=51, 3.0/2617=27...(25) HG12 ILE 90 - HG3 GLU 94 far 0 99 0 - 3.5-7.9 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 2.3-5.0 2615/1.8=88...(9) H GLU 75 - HG3 GLU 101 far 0 49 0 - 7.4-9.7 H GLU 75 - HG2 GLU 101 far 0 50 0 - 9.1-11.4 Violated in 19 structures by 0.10 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 - 8.9-11.5 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 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 21 - HA ALA 95 far 0 100 0 - 9.6-12.6 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 3.5-3.5 3.6=100 H VAL 76 - HA ALA 95 far 0 84 0 - 9.1-11.1 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 5 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 - 7.2-9.7 HZ2 TRP 42 - QB ALA 95 far 0 81 0 - 9.2-16.4 H GLU 75 - QB ALA 95 far 0 100 0 - 9.6-12.2 H GLN 86 - QB ALA 95 far 0 88 0 - 9.9-13.0 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 - 5.4-7.8 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 2.5-2.9 3.7=100 H VAL 76 - QB ALA 95 far 0 84 0 - 7.4-9.9 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 3 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 - 9.6-10.8 H VAL 76 - HA GLN 96 far 0 84 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): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 96 + HA GLN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 55 + HA LEU 55 OK 77 77 100 100 3.2-3.6 2.1/1696=90, 4.3=82...(22) HB3 ARG 66 - HA LEU 55 far 0 86 0 - 5.0-7.4 HB3 LEU 36 - HA LEU 55 far 0 73 0 - 6.3-7.2 HB VAL 25 - HA LEU 55 far 0 81 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 2634 from cnoeabs.peaks (1.87, 3.70, 57.28 ppm; 5.30 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 96 + HA GLN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 56 + HA LEU 55 OK 48 48 100 99 5.5-5.7 3.0/9527=86...(9) HG3 GLU 56 - HA LEU 55 poor 15 73 20 - 5.9-6.6 HB VAL 103 - HA GLN 96 far 0 100 0 - 6.9-9.5 HB VAL 76 - HA GLN 96 far 0 82 0 - 9.2-11.4 HB3 LEU 12 - HA GLN 96 far 0 99 0 - 9.3-11.7 HB2 GLU 110 - HA LEU 55 far 0 79 0 - 9.8-31.1 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 7 assignments used, quality = 1.00: * HG2 GLN 96 + HA GLN 96 OK 100 100 100 100 2.1-4.0 4.2=100 HG3 GLU 54 - HA LEU 55 far 0 88 0 - 6.0-6.4 HG3 GLU 94 - HA GLN 96 far 0 98 0 - 7.2-9.0 HG3 GLU 101 - HA GLN 96 far 0 94 0 - 8.4-11.4 HG2 GLU 101 - HA GLN 96 far 0 95 0 - 8.9-12.0 HB3 GLN 72 - HA GLN 96 far 0 98 0 - 9.9-12.9 HB2 GLU 75 - HA GLN 96 far 0 100 0 - 10.0-12.5 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 3.5-3.6 3.6=100 HZ2 TRP 60 + HA LEU 55 OK 49 52 100 95 5.5-6.3 9146/9162=64...(7) HZ3 TRP 16 - HA GLN 96 far 0 96 0 - 7.6-12.5 H VAL 25 - HA LEU 55 far 0 73 0 - 8.6-9.2 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 2.1-5.3 2582=100, 2583/1.8=99...(9) HA2 GLY 106 - HB2 GLN 96 far 5 100 5 - 3.9-12.7 Violated in 1 structures by 0.01 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 2.1-3.6 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 2.3-3.0 3.0=100 HA2 GLY 97 + HB2 GLN 96 OK 62 77 100 80 3.9-5.6 ~7232=30, ~2677=28...(7) 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 - 7.1-11.2 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 2.2-3.0 3.0=100 HG3 GLU 94 - HB2 GLN 96 far 0 98 0 - 7.0-8.9 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 2.4-3.0 3.0=100 HB VAL 102 - HB2 GLN 96 far 5 99 5 - 5.5-9.2 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 2.0-3.9 2583=100, 2582/1.8=84...(8) HA GLU 54 - HB2 GLU 56 poor 12 24 50 - 5.2-5.6 HA2 GLY 106 - HB3 GLN 96 far 5 100 5 - 5.0-13.2 Violated in 0 structures by 0.00 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 2.1-3.4 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 2.3-3.0 3.0=100 HA2 GLY 97 + HB3 GLN 96 OK 59 77 100 77 4.2-5.7 2642/1.8=28, ~7232=26...(7) HA LEU 55 + HB2 GLU 56 OK 33 33 100 98 5.5-5.7 9527/3.0=77...(10) HA GLN 50 - HB2 GLU 56 far 0 36 0 - 7.6-8.0 HA GLU 63 - HB2 GLU 56 far 0 28 0 - 8.3-10.0 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 4 assignments used, quality = 1.00: * HB2 GLN 96 + HB3 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 55 - HB2 GLU 56 far 0 29 0 - 5.7-6.2 HB3 ARG 66 - HB2 GLU 56 far 0 34 0 - 6.5-8.4 HB VAL 25 - HB2 GLU 56 far 0 32 0 - 9.9-10.7 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 2.2-3.0 3.0=100 HG3 GLU 94 - HB3 GLN 96 far 0 98 0 - 5.9-8.5 HG3 GLU 54 - HB2 GLU 56 far 0 36 0 - 7.0-7.4 HB3 GLN 49 - HB2 GLU 56 far 0 32 0 - 8.3-10.2 HG2 GLN 49 - HB2 GLU 56 far 0 20 0 - 8.9-11.4 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 3 assignments used, quality = 1.00: * HG3 GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 102 - HB3 GLN 96 far 0 99 0 - 6.8-9.6 HG3 GLU 63 - HB2 GLU 56 far 0 24 0 - 9.1-11.1 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 6 assignments used, quality = 1.00: * H GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.7-4.5 7209=100, 7210/1.8=84...(9) HD22 ASN 85 + HG2 GLN 86 OK 39 86 60 76 2.3-7.3 10013/1.8=41, ~10012=33...(5) HD22 ASN 68 - HG2 GLN 72 poor 14 53 40 66 4.7-6.9 9785/3.5=54, ~9771=21 H VAL 76 - HG2 GLN 72 far 0 52 0 - 6.0-8.0 HD22 ASN 85 - HG2 GLN 89 far 0 82 0 - 8.2-13.6 HD22 ASN 85 - HG3 GLN 89 far 0 68 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (3.70, 2.27, 34.24 ppm; 4.39 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.1-4.0 4.2=100 HA LEU 83 + HG2 GLN 86 OK 72 85 85 99 4.0-5.7 10025/3.0=58...(15) HA2 GLY 97 - HG2 GLN 96 far 12 77 15 - 3.1-6.9 HA LEU 83 - HG2 GLN 89 far 8 81 10 - 4.5-7.9 HA LEU 83 - HG3 GLN 89 far 0 66 0 - 5.7-9.1 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): 2 out of 8 assignments used, quality = 1.00: * HB2 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 88 + HG2 GLN 89 OK 24 51 65 73 4.2-6.0 7569/4.9=29, 10079=21...(11) HB3 LYS 88 - HG3 GLN 89 poor 10 40 25 - 4.8-6.7 HB3 LYS 88 - HG2 GLN 86 far 0 54 0 - 5.6-7.2 HB VAL 25 - HG2 GLN 72 far 0 63 0 - 7.7-8.9 HG12 ILE 23 - HG2 GLN 72 far 0 70 0 - 9.1-11.0 HG LEU 55 - HG2 GLN 72 far 0 59 0 - 9.4-11.0 HB3 ARG 66 - HG2 GLN 72 far 0 68 0 - 9.9-11.8 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 9 assignments used, quality = 1.00: * HB3 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 77 77 100 100 2.4-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 63 63 100 100 2.4-3.0 3.0=100 HB3 LEU 12 + HG2 GLN 72 OK 33 67 55 90 2.2-4.7 3.1/8775=22, ~9881=20...(23) HB VAL 103 - HG2 GLN 96 far 0 100 0 - 5.5-11.5 HB VAL 76 - HG2 GLN 72 far 0 51 0 - 6.0-8.9 HB VAL 103 - HG2 GLN 72 far 0 70 0 - 7.2-12.0 HB2 LEU 17 - HG2 GLN 89 far 0 77 0 - 8.3-14.0 HB2 LEU 17 - HG3 GLN 89 far 0 63 0 - 8.9-14.0 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 5 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 - 5.5-9.0 HB VAL 102 - HG2 GLN 96 far 0 99 0 - 6.2-10.3 HG3 GLN 89 - HG2 GLN 86 far 0 51 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (7.92, 2.27, 34.24 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 96 + HG2 GLN 96 OK 100 100 100 100 3.1-4.1 3.5=100 H VAL 76 - HG2 GLN 72 poor 13 53 25 - 6.0-8.0 HE21 GLN 96 - HG2 GLN 72 far 0 70 0 - 9.8-18.0 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 10 assignments used, quality = 1.00: * HE22 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.1-4.1 3.5=100 H LYS 84 - HG2 GLN 89 far 4 73 5 - 4.3-10.3 H LYS 84 - HG3 GLN 89 far 0 60 0 - 4.9-11.3 H GLU 94 - HG2 GLN 96 far 0 100 0 - 5.5-8.0 HE21 GLN 19 - HG3 GLN 89 far 0 66 0 - 5.7-14.1 H LYS 84 - HG2 GLN 86 far 0 77 0 - 6.1-6.7 HE21 GLN 19 - HG2 GLN 89 far 0 81 0 - 6.5-13.5 H GLU 94 - HG3 GLN 89 far 0 68 0 - 7.8-12.4 H GLU 94 - HG2 GLN 89 far 0 82 0 - 9.2-13.3 HE22 GLN 96 - HG2 GLN 72 far 0 70 0 - 9.5-16.3 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 7 assignments used, quality = 0.99: * H GLY 97 + HG2 GLN 96 OK 86 100 90 95 2.7-5.4 4.9=76, 7213/7209=59...(6) 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 3.4-4.0 3.5=100 HZ3 TRP 16 - HG2 GLN 89 far 0 75 0 - 6.8-12.4 HZ3 TRP 16 - HG3 GLN 89 far 0 62 0 - 6.9-12.3 H VAL 25 - HG2 GLN 72 far 0 56 0 - 8.7-10.2 HZ3 TRP 16 - HG2 GLN 96 far 0 96 0 - 8.9-14.5 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 2 assignments used, quality = 1.00: * H GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.1-4.5 7210=100, 7209/1.8=85...(9) HD22 ASN 85 - HG3 GLN 89 far 0 55 0 - 9.6-14.9 Violated in 1 structures by 0.01 A. Peak 2670 from cnoeabs.peaks (3.70, 2.20, 34.24 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.1-3.9 4.2=100 HA2 GLY 97 - HG3 GLN 96 poor 15 77 20 - 3.3-6.7 HA LEU 83 - HG3 GLN 89 far 8 54 15 - 5.7-9.1 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 2.4-3.0 3.0=100 HB3 LYS 88 - HG3 GLN 89 poor 16 32 50 - 4.8-6.7 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 2.3-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 51 51 100 100 2.4-3.0 3.0=100 HB VAL 103 - HG3 GLN 96 far 0 100 0 - 6.0-10.1 HB2 LEU 17 - HG3 GLN 89 far 0 51 0 - 8.9-14.0 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 - 6.6-12.7 HG3 GLU 94 - HG3 GLN 96 far 0 98 0 - 7.1-9.8 HB2 GLN 86 - HG3 GLN 89 far 0 56 0 - 7.7-10.0 HB2 GLN 19 - HG3 GLN 89 far 0 56 0 - 9.1-15.6 HG2 GLN 86 - HG3 GLN 89 far 0 47 0 - 9.3-12.1 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 5 assignments used, quality = 1.00: * HE22 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.1-3.7 3.5=100 H GLU 94 - HG3 GLN 96 far 0 100 0 - 4.7-7.6 H LYS 84 - HG3 GLN 89 far 0 48 0 - 4.9-11.3 HE21 GLN 19 - HG3 GLN 89 far 0 54 0 - 5.7-14.1 H GLU 94 - HG3 GLN 89 far 0 55 0 - 7.8-12.4 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 3.4-5.1 4.9=99, 7213/7210=67...(5) HE22 GLN 89 + HG3 GLN 89 OK 55 55 100 100 3.4-4.0 3.5=100 HZ3 TRP 16 - HG3 GLN 89 far 0 50 0 - 6.9-12.3 HZ3 TRP 16 - HG3 GLN 96 far 0 96 0 - 7.8-14.7 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 2.8-3.0 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 2.8-3.4 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 2.3-2.5 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 - 5.2-5.4 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 3.1-3.5 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 2.3-3.0 3.0=100 HD3 LYS 98 + HA LYS 98 OK 70 71 100 98 2.1-3.4 2747=62, 3.0/8099=50...(15) 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 2 assignments used, quality = 1.00: * HB3 LYS 98 + HA LYS 98 OK 100 100 100 100 2.6-3.0 3.0=100 QB ALA 93 - HA LYS 98 far 0 100 0 - 7.7-9.4 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 2.2-3.9 3.7=100 QG1 VAL 102 - HA LYS 98 far 0 87 0 - 7.7-8.4 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 2.1-3.5 3.7=100 QG2 VAL 14 - HA LYS 98 far 0 82 0 - 9.1-10.2 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 2.1-4.1 1.8/2747=91, 2737=83...(20) QG2 VAL 102 - HA LYS 98 far 0 81 0 - 7.0-7.6 QD1 LEU 109 - HA LYS 98 far 0 84 0 - 9.3-22.3 QG2 VAL 103 - HA LYS 98 far 0 81 0 - 9.4-11.8 Violated in 3 structures by 0.01 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 2.1-3.4 2747=94, 3.0/8099=53...(16) HB2 LYS 98 + HA LYS 98 OK 71 71 100 100 2.3-3.0 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 2.2-3.2 7247=100, 7248/1.8=76...(12) 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 4 assignments used, quality = 1.00: * HA LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 79 - HB2 LYS 98 far 0 90 0 - 5.9-8.8 HB3 TRP 16 - HB2 LYS 98 far 0 71 0 - 7.8-12.0 HA ALA 73 - HB2 LYS 98 far 0 100 0 - 9.9-12.9 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 0 100 0 - 7.1-8.9 HG3 LYS 88 - HB2 LYS 98 far 0 99 0 - 9.8-13.3 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 2.3-2.7 3.0=100 QG1 VAL 102 - HB2 LYS 98 far 0 87 0 - 5.6-7.9 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 2.3-3.0 3.0=100 QG2 VAL 14 - HB2 LYS 98 far 0 82 0 - 7.0-9.4 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 2.3-4.1 3.5=100 QG2 VAL 102 - HB2 LYS 98 poor 10 81 40 30 5.1-7.7 10161/10162=21...(4) QG2 VAL 103 - HB2 LYS 98 far 0 81 0 - 9.2-11.8 QG1 VAL 103 - HB2 LYS 98 far 0 100 0 - 9.7-11.5 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 2.2-2.9 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 4 assignments used, quality = 1.00: * HA LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 PHE 79 - HB3 LYS 98 far 0 90 0 - 5.5-8.3 HB3 TRP 16 - HB3 LYS 98 far 0 71 0 - 8.1-11.5 HA ALA 73 - HB3 LYS 98 far 0 100 0 - 9.8-12.7 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 42 71 70 83 2.2-4.1 3.5=44, 2747/3.0=23...(12) HB VAL 14 - HB3 LYS 98 far 0 87 0 - 7.4-9.8 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 2.3-3.0 3.0=100 QG1 VAL 102 - HB3 LYS 98 far 0 87 0 - 5.7-7.7 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 - 6.7-8.9 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 2.1-4.2 3.5=100 QG2 VAL 102 - HB3 LYS 98 far 0 81 0 - 5.4-7.3 QG2 VAL 103 - HB3 LYS 98 far 0 81 0 - 8.7-10.9 QG1 VAL 103 - HB3 LYS 98 far 0 100 0 - 9.2-11.0 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 = 0.97: * HD3 LYS 98 + HB3 LYS 98 OK 88 100 95 93 2.2-4.1 3.5=57, 2747/3.0=39...(15) 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 - 7.4-9.8 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 3.6-5.4 5.2=100 HE3 LYS 98 + HB3 LYS 98 OK 100 100 100 100 3.3-5.5 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 4.4-4.8 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): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.2-3.9 3.7=100 HB2 PHE 79 - HG2 LYS 98 poor 18 90 35 57 4.2-7.8 ~10700=22, 8517/11114=11...(9) HB3 TRP 16 - HG2 LYS 98 far 0 71 0 - 8.7-12.7 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 2.3-2.7 3.0=100 HD3 LYS 98 + HG2 LYS 98 OK 71 71 100 100 2.3-3.0 3.0=100 HB VAL 14 - HG2 LYS 98 far 0 87 0 - 8.6-11.5 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 2.3-3.0 3.0=100 QB ALA 93 - HG2 LYS 98 far 0 100 0 - 8.4-10.3 HG3 LYS 88 - HG2 LYS 98 far 0 99 0 - 9.3-13.0 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 - 7.3-9.8 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 2.4-3.0 3.0=100 QG2 VAL 102 - HG2 LYS 98 far 0 81 0 - 5.6-8.0 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 2.3-3.0 3.0=100 HB2 LYS 98 + HG2 LYS 98 OK 71 71 100 100 2.3-2.7 3.0=100 HB VAL 14 - HG2 LYS 98 far 0 99 0 - 8.6-11.5 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 2.0-3.8 3.6=100 HE3 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 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 2.1-3.7 3.6=100 HE2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.0-3.8 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 2 assignments used, quality = 1.00: * H LYS 98 + HG3 LYS 98 OK 100 100 100 100 3.9-4.6 4.9=100 QD PHE 40 - QD2 LEU 15 far 0 32 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (3.81, 0.47, 23.77 ppm; 3.76 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.1-3.5 3.7=100 HB3 TRP 16 - QD2 LEU 15 poor 4 22 20 - 4.0-5.7 HB3 SER 105 - QD2 LEU 15 far 4 38 10 - 3.8-13.7 HB2 SER 105 - QD2 LEU 15 far 0 38 0 - 4.9-12.9 HB2 PHE 79 - HG3 LYS 98 far 0 90 0 - 5.5-8.2 HA ALA 73 - HG3 LYS 98 far 0 100 0 - 9.6-13.2 HB3 TRP 16 - HG3 LYS 98 far 0 71 0 - 9.7-14.0 HA ALA 73 - QD2 LEU 15 far 0 38 0 - 9.9-12.0 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 2.3-3.0 3.0=100 HD3 LYS 98 + HG3 LYS 98 OK 71 71 100 100 2.2-3.0 3.0=100 HB VAL 14 - QD2 LEU 15 far 0 28 0 - 6.6-7.6 HG3 LYS 13 - QD2 LEU 15 far 0 38 0 - 8.0-10.1 HB VAL 14 - HG3 LYS 98 far 0 87 0 - 8.3-12.1 HG2 LYS 13 - QD2 LEU 15 far 0 38 0 - 8.5-10.1 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 QB ALA 93 - HG3 LYS 98 far 0 100 0 - 7.4-10.4 HB2 LYS 13 - QD2 LEU 15 far 0 38 0 - 7.6-8.7 QB ALA 93 - QD2 LEU 15 far 0 38 0 - 9.0-12.4 HG3 LYS 88 - HG3 LYS 98 far 0 99 0 - 9.8-14.6 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 - HG3 LYS 98 far 0 87 0 - 5.7-9.2 QG1 VAL 102 - QD2 LEU 15 far 0 28 0 - 7.3-8.3 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 14 assignments used, quality = 1.00: * HD2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.2-3.0 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 28 100 88 2.3-4.0 10210/2.1=43...(13) QD1 LEU 17 - QD2 LEU 15 poor 20 23 95 89 1.8-4.6 ~10210=31, 2.1/11251=27...(14) QD1 LEU 109 - QD2 LEU 15 far 4 27 15 - 3.2-17.1 QG2 VAL 102 - HG3 LYS 98 far 0 81 0 - 4.7-8.1 QG1 VAL 103 - QD2 LEU 15 far 0 38 0 - 7.1-10.9 QG2 VAL 103 - QD2 LEU 15 far 0 26 0 - 7.3-10.9 QD1 LEU 12 - QD2 LEU 15 far 0 30 0 - 8.0-9.7 QD1 LEU 51 - QD2 LEU 15 far 0 36 0 - 8.7-11.5 QG2 VAL 102 - QD2 LEU 15 far 0 26 0 - 8.8-10.3 QG2 VAL 103 - HG3 LYS 98 far 0 81 0 - 9.6-13.0 QD1 LEU 12 - HG3 LYS 98 far 0 91 0 - 9.9-13.1 QG2 VAL 25 - QD2 LEU 15 far 0 31 0 - 10.0-10.8 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 6 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 2.3-3.0 3.0=100 HB VAL 14 - QD2 LEU 15 far 0 36 0 - 6.6-7.6 HG3 LYS 13 - QD2 LEU 15 far 0 20 0 - 8.0-10.1 HB VAL 14 - HG3 LYS 98 far 0 99 0 - 8.3-12.1 HG2 LYS 13 - QD2 LEU 15 far 0 20 0 - 8.5-10.1 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 2.5-3.9 3.6=100 HE3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.3-4.1 3.6=100 HB3 ASN 20 - QD2 LEU 15 far 6 37 15 - 4.3-7.8 HG2 GLN 19 - QD2 LEU 15 far 0 33 0 - 6.9-10.5 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 2.3-4.1 3.6=100 HE2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.5-3.9 3.6=100 HB3 ASN 20 - QD2 LEU 15 far 6 38 15 - 4.3-7.8 HG2 GLN 19 - QD2 LEU 15 far 0 31 0 - 6.9-10.5 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 2.1-4.1 2692=100, 2747/1.8=96...(20) HB2 PHE 79 - HD2 LYS 98 poor 18 90 20 - 4.2-8.6 HA ALA 73 - HD2 LYS 98 far 0 100 0 - 9.6-12.2 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 2.3-4.1 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 - 8.8-11.8 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 2 assignments used, quality = 1.00: * HB3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.1-4.2 3.5=100 QB ALA 93 - HD2 LYS 98 far 0 100 0 - 9.2-11.4 Violated in 2 structures by 0.01 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 2.4-3.0 3.0=100 QG1 VAL 102 - HD2 LYS 98 far 0 87 0 - 5.9-8.6 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 2.2-3.0 3.0=100 QG2 VAL 14 - HD2 LYS 98 far 0 82 0 - 7.4-9.8 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 53 71 80 93 2.3-4.1 3.5=56, 3.0/2692=29...(16) HB VAL 14 - HD2 LYS 98 far 0 99 0 - 8.8-11.8 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 2.2-3.0 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 2.2-3.0 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 4 assignments used, quality = 1.00: * H LYS 98 + HD3 LYS 98 OK 100 100 100 100 4.4-5.4 2.9/2747=97, 7248/3.5=93...(10) HH2 TRP 48 - HG3 ARG 66 far 0 35 0 - 6.5-9.4 HZ PHE 40 - HG3 ARG 66 far 0 47 0 - 9.5-13.9 QD PHE 40 - HG3 ARG 66 far 0 47 0 - 9.9-13.6 Violated in 2 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (3.81, 1.11, 27.70 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.99: * HA LYS 98 + HD3 LYS 98 OK 99 100 100 99 2.1-3.4 2693=58, 8099/3.0=55...(16) HB2 PHE 79 - HD3 LYS 98 far 0 90 0 - 4.5-8.9 HA ALA 73 - HD3 LYS 98 far 0 100 0 - 9.7-13.3 Violated in 5 structures by 0.01 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 2.2-4.1 3.5=81, 3.0/2747=50...(17) HG2 ARG 66 + HG3 ARG 66 OK 47 47 100 100 1.8-1.8 1.8=100 HB ILE 61 - HG3 ARG 66 far 0 28 0 - 5.3-7.9 HG2 LYS 58 - HG3 ARG 66 far 0 37 0 - 7.4-11.7 QB ALA 93 - HD3 LYS 98 far 0 100 0 - 8.8-11.4 HG3 LYS 88 - HD3 LYS 98 far 0 99 0 - 9.1-14.4 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 2.3-3.0 3.0=100 QG1 VAL 102 - HD3 LYS 98 far 0 87 0 - 6.7-9.0 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 far 0 55 0 - 4.9-8.4 QD2 LEU 51 - HG3 ARG 66 far 0 55 0 - 5.4-8.7 QG2 VAL 14 - HD3 LYS 98 far 0 82 0 - 7.3-10.4 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 10 assignments used, quality = 1.00: * HD2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 51 - HG3 ARG 66 far 0 53 0 - 4.1-10.1 QG2 ILE 67 - HG3 ARG 66 far 0 33 0 - 4.6-6.2 QG1 VAL 69 - HG3 ARG 66 far 0 41 0 - 5.3-6.5 QG2 VAL 102 - HD3 LYS 98 far 0 81 0 - 5.3-7.9 QG2 VAL 25 - HG3 ARG 66 far 0 46 0 - 5.6-7.9 QD1 LEU 12 - HG3 ARG 66 far 0 45 0 - 7.4-10.1 QG1 VAL 6 - HG3 ARG 66 far 0 42 0 - 8.2-17.4 QG2 VAL 6 - HG3 ARG 66 far 0 37 0 - 9.0-15.7 QG2 VAL 103 - HD3 LYS 98 far 0 81 0 - 9.7-12.5 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 2.3-3.0 3.0=100 HB2 ASP 65 - HG3 ARG 66 far 0 51 0 - 5.4-7.8 HB2 ASP 53 - HG3 ARG 66 far 0 28 0 - 8.4-11.4 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 2.3-3.0 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 far 0 53 0 - 5.4-7.8 HB2 ASP 53 - HG3 ARG 66 far 0 32 0 - 8.4-11.4 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 5 assignments used, quality = 1.00: * HA LYS 98 + HE2 LYS 98 OK 100 100 100 100 3.7-5.4 2747/3.0=89, 8099/3.6=82...(13) HA LYS 98 + HE3 LYS 98 OK 95 100 95 100 4.1-5.7 2747/3.0=89, 8099/3.6=82...(14) HB2 PHE 79 + HE3 LYS 98 OK 50 89 75 75 2.9-7.1 2.4/10701=33, ~10700=27...(7) HB2 PHE 79 + HE2 LYS 98 OK 47 90 70 75 3.2-7.4 2.4/10701=33, ~10700=27...(8) HA ALA 73 - HE3 LYS 98 far 0 100 0 - 9.7-12.7 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 2.0-3.8 3.6=100 HG2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.1-3.7 3.6=100 QG1 VAL 102 - HE3 LYS 98 far 0 87 0 - 7.3-9.3 QG1 VAL 102 - HE2 LYS 98 far 0 87 0 - 7.4-9.7 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 5 assignments used, quality = 1.00: * HG3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.5-3.9 3.6=100 HG3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-4.1 3.6=100 QG2 VAL 14 - HE3 LYS 98 far 0 82 0 - 7.3-10.2 QD2 LEU 51 - HB2 ASP 65 far 0 70 0 - 8.0-9.9 QG2 VAL 14 - HE2 LYS 98 far 0 82 0 - 8.2-10.4 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 2.2-3.0 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 19 53 35 - 4.0-5.2 QG2 VAL 6 - HB2 ASP 65 far 0 48 0 - 5.3-10.1 QG1 VAL 6 - HB2 ASP 65 far 0 54 0 - 5.3-11.8 QG2 VAL 102 - HE3 LYS 98 far 0 80 0 - 6.1-8.4 QG2 VAL 102 - HE2 LYS 98 far 0 81 0 - 6.1-8.5 QG2 VAL 25 - HB2 ASP 65 far 0 59 0 - 6.7-7.8 QD1 LEU 51 - HB2 ASP 65 far 0 67 0 - 7.2-11.4 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 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 3 out of 11 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 2.3-3.0 3.0=100 HB2 LYS 98 + HE2 LYS 98 OK 22 71 35 89 2.3-5.5 5.2=27, 2743/3.0=21...(16) HB2 LYS 98 - HE3 LYS 98 poor 18 71 25 - 3.3-5.5 QG2 THR 8 - HB2 ASP 65 far 0 47 0 - 5.2-6.9 HG3 ARG 66 - HB2 ASP 65 far 0 61 0 - 5.4-7.8 QD1 LEU 36 - HB2 ASP 65 far 0 38 0 - 7.0-8.3 QG2 THR 5 - HB2 ASP 65 far 0 59 0 - 8.4-13.2 HG LEU 51 - HB2 ASP 65 far 0 70 0 - 8.9-11.4 HB VAL 14 - HE3 LYS 98 far 0 99 0 - 9.4-12.4 HB VAL 14 - HE2 LYS 98 far 0 99 0 - 9.8-12.6 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 5 assignments used, quality = 1.00: HA LYS 98 + HE2 LYS 98 OK 100 100 100 100 3.7-5.4 2747/3.0=89, 8099/3.6=82...(13) * HA LYS 98 + HE3 LYS 98 OK 95 100 95 100 4.1-5.7 2747/3.0=89, 8099/3.6=82...(14) HB2 PHE 79 + HE3 LYS 98 OK 50 90 75 75 2.9-7.1 2.4/10701=33, ~10700=27...(7) HB2 PHE 79 + HE2 LYS 98 OK 47 89 70 75 3.2-7.4 2.4/10701=33, ~10700=27...(8) HA ALA 73 - HE3 LYS 98 far 0 100 0 - 9.7-12.7 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 2.1-3.7 3.6=100 HG2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.0-3.8 3.6=100 QG1 VAL 102 - HE3 LYS 98 far 0 87 0 - 7.3-9.3 QG1 VAL 102 - HE2 LYS 98 far 0 87 0 - 7.4-9.7 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 5 assignments used, quality = 1.00: * HG3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-4.1 3.6=100 HG3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.5-3.9 3.6=100 QG2 VAL 14 - HE3 LYS 98 far 0 82 0 - 7.3-10.2 QD2 LEU 51 - HB2 ASP 65 far 0 72 0 - 8.0-9.9 QG2 VAL 14 - HE2 LYS 98 far 0 82 0 - 8.2-10.4 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 2.2-3.0 3.0=100 QG1 VAL 69 - HB2 ASP 65 poor 19 55 35 - 4.0-5.2 QG2 VAL 6 - HB2 ASP 65 far 0 49 0 - 5.3-10.1 QG1 VAL 6 - HB2 ASP 65 far 0 56 0 - 5.3-11.8 QG2 VAL 102 - HE3 LYS 98 far 0 81 0 - 6.1-8.4 QG2 VAL 102 - HE2 LYS 98 far 0 80 0 - 6.1-8.5 QG2 VAL 25 - HB2 ASP 65 far 0 61 0 - 6.7-7.8 QD1 LEU 51 - HB2 ASP 65 far 0 69 0 - 7.2-11.4 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 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 3 out of 11 assignments used, quality = 1.00: * HD3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-3.0 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 22 71 35 89 2.3-5.5 5.2=27, 2743/3.0=21...(16) HB2 LYS 98 - HE3 LYS 98 poor 18 71 25 - 3.3-5.5 QG2 THR 8 - HB2 ASP 65 far 0 48 0 - 5.2-6.9 HG3 ARG 66 - HB2 ASP 65 far 0 63 0 - 5.4-7.8 QD1 LEU 36 - HB2 ASP 65 far 0 40 0 - 7.0-8.3 QG2 THR 5 - HB2 ASP 65 far 0 61 0 - 8.4-13.2 HG LEU 51 - HB2 ASP 65 far 0 72 0 - 8.9-11.4 HB VAL 14 - HE3 LYS 98 far 0 99 0 - 9.4-12.4 HB VAL 14 - HE2 LYS 98 far 0 99 0 - 9.8-12.6 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 2.4-2.6 2777=74, 2778/1.8=70...(12) 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 2.4-2.6 2776=100, 1.8/2778=81...(12) 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 1.9-1.9 3809=76, 2776/1.8=65...(13) 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 1.9-1.9 2778=100, 1.8/2776=76...(13) 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 3.6-3.6 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 3.0-3.0 3.0=100 HB2 GLU 101 - HD2 PRO 100 far 0 96 0 - 7.2-7.3 HG2 GLU 75 - HD2 PRO 100 far 0 100 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (1.99, 3.27, 49.86 ppm; 2.92 A): 2 out of 4 assignments used, quality = 0.92: HG3 PRO 100 + HD2 PRO 100 OK 71 71 100 100 2.3-2.3 2.3=100 HG2 PRO 100 + HD2 PRO 100 OK 71 71 100 100 3.0-3.0 2.3=100 ! HB3 PRO 100 - HD2 PRO 100 far 0 100 0 - 3.9-3.9 HB2 GLN 72 - HD2 PRO 100 far 0 100 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: HG3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HG2 PRO 100 + HD2 PRO 100 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 100 - HD2 PRO 100 far 0 71 0 - 3.9-3.9 HB3 GLU 101 - HD2 PRO 100 far 0 96 0 - 6.5-6.7 HB2 GLN 72 - HD2 PRO 100 far 0 77 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 100 + HD2 PRO 100 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 100 - HD2 PRO 100 far 0 71 0 - 3.9-3.9 HB3 GLU 101 - HD2 PRO 100 far 0 96 0 - 6.5-6.7 HB2 GLN 72 - HD2 PRO 100 far 0 77 0 - 7.5-11.2 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 3.9-3.9 7261=100, 7262/1.8=92...(8) 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 4.1-4.1 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 3.9-3.9 3.0=100 HB2 GLU 101 - HD3 PRO 100 far 0 96 0 - 5.8-5.9 HG2 GLU 75 - HD3 PRO 100 far 0 100 0 - 7.3-9.2 Violated in 20 structures by 0.08 A. Peak 2790 from cnoeabs.peaks (1.99, 3.63, 49.86 ppm; 2.92 A): 2 out of 4 assignments used, quality = 0.92: HG2 PRO 100 + HD3 PRO 100 OK 71 71 100 100 2.3-2.3 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 71 71 100 100 2.7-2.7 2.3=100 ! HB3 PRO 100 - HD3 PRO 100 far 0 100 0 - 4.0-4.0 HB2 GLN 72 - HD3 PRO 100 far 0 100 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 100 - HD3 PRO 100 far 0 71 0 - 4.0-4.0 HB3 GLU 101 - HD3 PRO 100 far 0 96 0 - 4.9-5.2 HB2 GLN 72 - HD3 PRO 100 far 0 77 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HG3 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 100 - HD3 PRO 100 far 0 71 0 - 4.0-4.0 HB3 GLU 101 - HD3 PRO 100 far 0 96 0 - 4.9-5.2 HB2 GLN 72 - HD3 PRO 100 far 0 77 0 - 5.8-9.7 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 1 assignment used, quality = 1.00: * H GLU 101 + HD3 PRO 100 OK 100 100 100 100 2.7-2.8 7262=100, 7261/1.8=78...(8) 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 2.3-2.3 2.3=100 HB2 GLU 101 - HA PRO 100 far 0 96 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (1.99, 4.50, 64.48 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HA PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 100 - HA PRO 100 far 0 71 0 - 3.9-3.9 HG3 PRO 100 - HA PRO 100 far 0 71 0 - 4.0-4.0 HB2 GLN 72 - HA PRO 100 far 0 100 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 2 out of 5 assignments used, quality = 0.93: * HG2 PRO 100 + HA PRO 100 OK 75 100 100 75 3.9-3.9 3.8=46, 1.8/2820=30...(5) HB3 PRO 100 + HA PRO 100 OK 71 71 100 100 2.7-2.7 2.3=100 HG3 PRO 100 - HA PRO 100 far 0 100 0 - 4.0-4.0 HB3 GLU 101 - HA PRO 100 far 0 96 0 - 6.2-6.2 HB2 GLN 72 - HA PRO 100 far 0 77 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 2 out of 5 assignments used, quality = 0.93: HG2 PRO 100 + HA PRO 100 OK 75 100 100 75 3.9-3.9 3.8=46, 1.8/2820=30...(5) HB3 PRO 100 + HA PRO 100 OK 71 71 100 100 2.7-2.7 2.3=100 ! HG3 PRO 100 - HA PRO 100 far 0 100 0 - 4.0-4.0 HB3 GLU 101 - HA PRO 100 far 0 96 0 - 6.2-6.2 HB2 GLN 72 - HA PRO 100 far 0 77 0 - 7.9-10.5 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 3.6-3.6 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 2 assignments used, quality = 1.00: * H GLU 101 + HA PRO 100 OK 100 100 100 100 3.4-3.5 3.5=100 H SER 105 - HA PRO 100 far 0 99 0 - 8.4-12.8 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 1 assignment used, quality = 1.00: * HA PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 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 4 assignments used, quality = 1.00: * HB3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 2.3-2.3 2.3=100 HG2 PRO 100 + HB2 PRO 100 OK 71 71 100 100 3.0-3.0 2.3=100 HB2 GLN 72 - HB2 PRO 100 far 0 100 0 - 8.7-11.9 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 5 assignments used, quality = 1.00: HG3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HG2 PRO 100 + HB2 PRO 100 OK 100 100 100 100 3.0-3.0 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 - 6.9-7.2 HB2 GLN 72 - HB2 PRO 100 far 0 77 0 - 8.7-11.9 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 5 assignments used, quality = 1.00: * HG3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 100 + HB2 PRO 100 OK 100 100 100 100 3.0-3.0 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 - 6.9-7.2 HB2 GLN 72 - HB2 PRO 100 far 0 77 0 - 8.7-11.9 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 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 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 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 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 4.3-4.4 3.9=100 Violated in 20 structures by 0.10 A. Peak 2812 from cnoeabs.peaks (4.50, 1.99, 32.06 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 100 + HB3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HA SER 9 - HB2 GLN 27 far 0 37 0 - 6.3-7.3 HA SER 9 - HB3 GLN 27 far 0 39 0 - 7.9-8.5 HA TRP 60 - HB2 GLN 27 far 0 56 0 - 9.9-10.9 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 4 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 - 5.5-5.7 HG2 GLU 54 - HB3 GLN 27 far 0 49 0 - 9.5-11.2 HG2 GLU 54 - HB2 GLN 27 far 0 46 0 - 9.9-11.0 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 3.9-3.9 3.0=100 Violated in 20 structures by 0.22 A. Peak 2818 from cnoeabs.peaks (3.63, 1.99, 32.06 ppm; 3.58 A): 2 out of 10 assignments used, quality = 1.00: * HD3 PRO 100 + HB3 PRO 100 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 SER 34 + HB3 GLN 27 OK 36 44 85 96 3.3-5.1 8557/3.0=40, 4.0/9120=34...(12) HA2 GLY 30 - HB2 LYS 31 far 9 87 10 - 3.8-6.1 HB3 SER 34 - HB2 GLN 27 poor 8 42 20 - 4.4-6.4 HB2 SER 9 - HB2 GLN 27 far 0 48 0 - 6.9-8.6 HB3 SER 34 - HB2 LYS 31 far 0 70 0 - 7.4-11.8 HB3 SER 9 - HB2 GLN 27 far 0 46 0 - 7.5-8.8 HB2 SER 9 - HB3 GLN 27 far 0 51 0 - 8.1-9.7 HB3 SER 9 - HB3 GLN 27 far 0 49 0 - 8.5-9.8 HB2 SER 9 - HB2 LYS 31 far 0 79 0 - 9.1-12.4 Violated in 5 structures by 0.05 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 3.6-3.7 3.9=100 H LYS 13 - HB3 GLN 27 far 0 62 0 - 9.5-10.5 H LYS 13 - HB2 GLN 27 far 0 59 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.97: HA PRO 100 + HG3 PRO 100 OK 85 100 100 85 4.0-4.0 3.8=63, 2799/1.8=40...(4) * HA PRO 100 + HG2 PRO 100 OK 78 100 100 78 3.9-3.9 3.8=63, 3.5/7259=24...(4) HA ASN 68 - HG2 PRO 100 far 0 99 0 - 9.7-13.0 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 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HB2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLU 101 - HG2 PRO 100 far 0 96 0 - 4.9-5.0 HB2 GLU 101 - HG3 PRO 100 far 0 96 0 - 6.6-6.8 HG2 GLU 75 - HG2 PRO 100 far 0 100 0 - 8.3-10.6 HG2 GLU 75 - HG3 PRO 100 far 0 100 0 - 9.0-11.6 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 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HD2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 3.0-3.0 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 2.3-2.3 2.3=100 HD3 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.7-2.7 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 98 100 100 98 2.7-3.0 7262/2.3=61, 7261/2.3=55...(10) H GLU 101 + HG3 PRO 100 OK 97 100 100 97 4.1-4.3 7262/2.3=61, 7261/2.3=55...(6) 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 3 assignments used, quality = 0.97: * HA PRO 100 + HG3 PRO 100 OK 85 100 100 85 4.0-4.0 3.8=63, 2799/1.8=40...(4) HA PRO 100 + HG2 PRO 100 OK 78 100 100 78 3.9-3.9 3.8=63, 3.5/7259=24...(4) HA ASN 68 - HG2 PRO 100 far 0 99 0 - 9.7-13.0 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 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLU 101 - HG2 PRO 100 far 0 96 0 - 4.9-5.0 HB2 GLU 101 - HG3 PRO 100 far 0 96 0 - 6.6-6.8 HG2 GLU 75 - HG2 PRO 100 far 0 100 0 - 8.3-10.6 HG2 GLU 75 - HG3 PRO 100 far 0 100 0 - 9.0-11.6 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 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 3.0-3.0 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 2.3-2.3 2.3=100 * HD3 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.7-2.7 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 98 100 100 98 2.7-3.0 7262/2.3=61, 7261/2.3=55...(10) * H GLU 101 + HG3 PRO 100 OK 97 100 100 97 4.1-4.3 7262/2.3=61, 7261/2.3=55...(6) 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 - 8.8-10.5 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): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 101 + HA GLU 101 OK 100 100 100 100 2.3-2.3 3.0=86, 1.8/2839=64...(26) HB2 PRO 100 - HA GLU 101 far 0 96 0 - 5.6-5.7 HB2 ASP 26 - HA GLU 101 far 0 70 0 - 9.0-11.1 HG2 GLU 75 - HA GLU 101 far 0 93 0 - 9.3-11.3 HB3 ASP 26 - HA GLU 101 far 0 79 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (1.95, 4.42, 56.12 ppm; 2.94 A): 1 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=69...(25) HG2 PRO 100 - HA GLU 101 far 0 96 0 - 4.5-4.5 HG3 PRO 100 - HA GLU 101 far 0 96 0 - 6.0-6.1 HB VAL 69 - HA GLU 101 far 0 85 0 - 8.4-10.4 Violated in 20 structures by 0.02 A. Peak 2840 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 101 + HA GLU 101 OK 100 100 100 100 2.8-2.9 2858=93, 3.0/2838=38...(27) HG3 GLU 101 - HA GLU 101 far 0 100 0 - 3.6-3.8 HB3 GLN 72 - HA GLU 101 far 0 100 0 - 4.9-7.1 HG2 GLN 72 - HA GLU 101 far 0 98 0 - 5.3-7.6 HG2 GLN 96 - HA GLU 101 far 0 95 0 - 8.3-14.2 HB2 GLU 75 - HA GLU 101 far 0 98 0 - 8.6-10.5 HB2 ASP 26 - HA GLU 101 far 0 59 0 - 9.0-11.1 HB3 GLU 75 - HA GLU 101 far 0 99 0 - 9.3-11.6 Violated in 20 structures by 0.24 A. Peak 2841 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLU 101 + HA GLU 101 OK 100 100 100 100 2.8-2.9 2865=93, 3.0/2838=38...(27) ! HG3 GLU 101 - HA GLU 101 far 0 100 0 - 3.6-3.8 HB3 GLN 72 - HA GLU 101 far 0 100 0 - 4.9-7.1 HG2 GLN 72 - HA GLU 101 far 0 99 0 - 5.3-7.6 HG2 GLN 96 - HA GLU 101 far 0 94 0 - 8.3-14.2 HB2 GLU 75 - HA GLU 101 far 0 98 0 - 8.6-10.5 HB2 ASP 26 - HA GLU 101 far 0 61 0 - 9.0-11.1 HB3 GLU 75 - HA GLU 101 far 0 98 0 - 9.3-11.6 Violated in 20 structures by 0.24 A. Peak 2842 from cnoeabs.peaks (7.76, 4.42, 56.12 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + HA GLU 101 OK 100 100 100 100 3.2-3.6 3.6=98, 7268/3.0=68...(9) H GLN 72 - HA GLU 101 far 0 100 0 - 7.2-9.5 HD22 ASN 71 - HA GLU 101 far 0 82 0 - 9.9-14.3 Violated in 3 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 = 1.00: * H GLU 101 + HB2 GLU 101 OK 100 100 100 100 3.6-3.7 7264=100, 3.0/2838=69...(13) H TRP 80 - HB2 GLN 81 far 0 80 0 - 4.7-5.4 H LYS 13 - HB2 GLU 101 far 0 100 0 - 9.0-11.1 Violated in 19 structures by 0.02 A. Peak 2844 from cnoeabs.peaks (4.42, 2.35, 29.35 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 101 + HB2 GLU 101 OK 100 100 100 100 2.3-2.3 3.0=100 HA ASP 82 - HB2 GLN 81 far 0 100 0 - 4.1-5.7 HA VAL 103 - HB2 GLU 101 far 0 70 0 - 7.5-8.8 HA VAL 21 - HB2 GLN 81 far 0 85 0 - 8.4-11.2 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 - 4.9-5.0 HG3 PRO 43 - HB2 GLN 81 far 0 90 0 - 6.0-11.2 HG3 PRO 100 - HB2 GLU 101 far 0 96 0 - 6.6-6.8 HB VAL 69 - HB2 GLU 101 far 0 85 0 - 7.3-9.6 HB3 LEU 70 - HB2 GLU 101 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 2 out of 12 assignments used, quality = 1.00: HG3 GLU 101 + HB2 GLU 101 OK 99 100 100 99 3.0-3.0 3.0=69, 1.8/2859=35...(22) * HG2 GLU 101 + HB2 GLU 101 OK 98 100 100 98 2.5-2.7 3.0=69, 2840/2838=43...(17) HB3 GLN 72 - HB2 GLU 101 poor 19 100 40 47 3.1-6.0 10491/7264=19, ~9673=15...(8) HG2 GLN 72 - HB2 GLU 101 far 0 98 0 - 3.9-6.0 HB2 GLU 75 - HB2 GLU 101 far 0 98 0 - 7.4-9.7 HB3 GLU 75 - HB2 GLU 101 far 0 99 0 - 8.3-10.9 HG2 GLN 86 - HB2 GLN 81 far 0 100 0 - 9.0-10.9 HB2 ASP 26 - HB2 GLU 101 far 0 59 0 - 9.4-12.0 HB3 GLU 75 - HB2 GLN 81 far 0 98 0 - 9.5-11.4 HB2 GLN 86 - HB2 GLN 81 far 0 94 0 - 9.6-12.2 HG2 GLN 89 - HB2 GLN 81 far 0 65 0 - 9.7-15.1 HB2 GLU 75 - HB2 GLN 81 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2848 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 2 out of 12 assignments used, quality = 1.00: * HG3 GLU 101 + HB2 GLU 101 OK 99 100 100 99 3.0-3.0 3.0=69, 1.8/2859=35...(22) HG2 GLU 101 + HB2 GLU 101 OK 98 100 100 98 2.5-2.7 3.0=69, 2841/2838=43...(17) HB3 GLN 72 - HB2 GLU 101 poor 19 100 40 47 3.1-6.0 10491/7264=19, ~9673=15...(8) HG2 GLN 72 - HB2 GLU 101 far 0 99 0 - 3.9-6.0 HB2 GLU 75 - HB2 GLU 101 far 0 98 0 - 7.4-9.7 HB3 GLU 75 - HB2 GLU 101 far 0 98 0 - 8.3-10.9 HG2 GLN 86 - HB2 GLN 81 far 0 100 0 - 9.0-10.9 HB2 ASP 26 - HB2 GLU 101 far 0 61 0 - 9.4-12.0 HB3 GLU 75 - HB2 GLN 81 far 0 98 0 - 9.5-11.4 HB2 GLN 86 - HB2 GLN 81 far 0 94 0 - 9.6-12.2 HG2 GLN 89 - HB2 GLN 81 far 0 63 0 - 9.7-15.1 HB2 GLU 75 - HB2 GLN 81 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (7.76, 2.35, 29.35 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + HB2 GLU 101 OK 100 100 100 100 3.9-4.5 4.1=100 H GLN 72 - HB2 GLU 101 poor 16 100 25 65 5.2-7.7 ~9673=53, 7002/10972=14...(4) HD22 ASN 71 - HB2 GLU 101 far 0 82 0 - 7.6-12.1 Violated in 0 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 2.1-2.2 6832=94, 6831/1.8=59...(16) * H GLU 101 + HB3 GLU 101 OK 99 100 100 99 2.9-3.0 7257/1.8=67, 7265=55...(13) H TRP 80 - HG13 ILE 90 far 0 78 0 - 7.1-14.7 H LYS 13 - HB3 GLU 101 far 0 100 0 - 8.5-10.4 H LYS 13 - HB2 GLU 54 far 0 99 0 - 9.7-10.7 H SER 105 - HG13 ILE 90 far 0 97 0 - 9.7-15.8 H TRP 80 - HB2 GLU 94 far 0 45 0 - 10.0-13.4 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 4 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 - 7.1-8.2 HA ASP 82 - HG13 ILE 90 far 0 98 0 - 9.2-15.0 HA VAL 21 - HG13 ILE 90 far 0 83 0 - 9.5-15.5 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 9 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 2.6-2.8 3.0=69, 1642/1.8=56...(19) HG2 GLU 75 - HB3 GLU 101 far 0 93 0 - 6.4-8.4 HB2 PRO 100 - HB3 GLU 101 far 0 96 0 - 6.9-7.2 HG2 GLN 50 - HB2 GLU 54 far 0 63 0 - 7.1-10.0 HG2 GLU 56 - HB2 GLU 54 far 0 74 0 - 7.2-8.2 HG2 GLU 56 - HB3 GLU 63 far 0 77 0 - 8.4-11.6 HB3 LEU 17 - HG13 ILE 90 far 0 98 0 - 9.6-14.9 HB2 ASP 26 - HB3 GLU 101 far 0 70 0 - 9.9-12.0 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 17 assignments used, quality = 1.00: HG3 GLU 101 + HB3 GLU 101 OK 98 100 100 98 2.3-2.4 3.0=61, 2859/1.8=34...(20) * HG2 GLU 101 + HB3 GLU 101 OK 96 100 100 96 3.0-3.0 3.0=61, 2840/2839=39...(14) HG3 GLU 54 + HB2 GLU 54 OK 85 88 100 97 2.9-3.0 3.0=62, 1649/1.8=50...(18) HG3 GLU 94 + HB2 GLU 94 OK 41 44 100 94 2.4-2.6 3.0=61, 2619/1.8=25...(22) HB3 GLN 72 + HB3 GLU 101 OK 39 100 80 49 2.0-4.9 3.0/9673=24...(8) HG2 GLN 72 - HB3 GLU 101 far 15 98 15 - 3.2-5.4 HG3 GLU 94 - HG13 ILE 90 far 0 76 0 - 3.5-8.1 HB2 GLU 75 - HB3 GLU 101 far 0 98 0 - 5.8-8.0 HG2 GLN 89 - HG13 ILE 90 far 0 63 0 - 5.9-8.6 HB2 GLN 86 - HG13 ILE 90 far 0 92 0 - 6.0-12.2 HB3 GLU 75 - HB3 GLU 101 far 0 99 0 - 6.7-9.2 HG2 GLN 89 - HB2 GLU 94 far 0 35 0 - 7.6-12.2 HG2 GLN 96 - HB2 GLU 94 far 0 57 0 - 7.8-9.6 HG2 GLN 86 - HG13 ILE 90 far 0 99 0 - 8.3-13.7 HG2 GLN 96 - HG13 ILE 90 far 0 92 0 - 8.3-12.4 HG2 GLN 96 - HB3 GLU 101 far 0 95 0 - 9.7-14.9 HB2 ASP 26 - HB3 GLU 101 far 0 59 0 - 9.9-12.0 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 17 assignments used, quality = 1.00: * HG3 GLU 101 + HB3 GLU 101 OK 98 100 100 98 2.3-2.4 3.0=61, 2866/1.8=34...(20) HG2 GLU 101 + HB3 GLU 101 OK 96 100 100 96 3.0-3.0 3.0=61, 2841/2839=39...(14) HG3 GLU 54 + HB2 GLU 54 OK 84 86 100 97 2.9-3.0 3.0=62, 1649/1.8=49...(18) HG3 GLU 94 + HB2 GLU 94 OK 40 43 100 94 2.4-2.6 3.0=61, 2619/1.8=25...(22) HB3 GLN 72 + HB3 GLU 101 OK 39 100 80 49 2.0-4.9 3.0/9673=24...(8) HG2 GLN 72 - HB3 GLU 101 far 15 99 15 - 3.2-5.4 HG3 GLU 94 - HG13 ILE 90 far 0 74 0 - 3.5-8.1 HB2 GLU 75 - HB3 GLU 101 far 0 98 0 - 5.8-8.0 HG2 GLN 89 - HG13 ILE 90 far 0 61 0 - 5.9-8.6 HB2 GLN 86 - HG13 ILE 90 far 0 91 0 - 6.0-12.2 HB3 GLU 75 - HB3 GLU 101 far 0 98 0 - 6.7-9.2 HG2 GLN 89 - HB2 GLU 94 far 0 34 0 - 7.6-12.2 HG2 GLN 96 - HB2 GLU 94 far 0 56 0 - 7.8-9.6 HG2 GLN 86 - HG13 ILE 90 far 0 99 0 - 8.3-13.7 HG2 GLN 96 - HG13 ILE 90 far 0 91 0 - 8.3-12.4 HG2 GLN 96 - HB3 GLU 101 far 0 94 0 - 9.7-14.9 HB2 ASP 26 - HB3 GLU 101 far 0 61 0 - 9.9-12.0 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 4 assignments used, quality = 0.97: * H VAL 102 + HB3 GLU 101 OK 97 100 100 97 2.5-3.7 4.1=63, 2842/2839=55...(9) H GLN 72 - HB3 GLU 101 far 0 100 0 - 4.5-6.7 HD22 ASN 71 - HB3 GLU 101 far 0 82 0 - 7.8-11.5 HD22 ASN 71 - HB3 GLU 63 far 0 82 0 - 8.9-11.1 Violated in 15 structures by 0.07 A. Peak 2857 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: H GLU 101 + HG3 GLU 101 OK 98 100 100 98 2.0-2.4 7267=51, 7264/3.0=45...(14) * H GLU 101 + HG2 GLU 101 OK 96 100 100 96 2.4-2.7 3.0/2840=51, 7266=49...(9) Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 101 + HG2 GLU 101 OK 100 100 100 100 2.8-2.9 2840=100, 2838/3.0=40...(28) HA GLU 101 - HG3 GLU 101 far 10 100 10 - 3.6-3.8 HA VAL 103 - HG2 GLU 101 far 0 70 0 - 8.4-9.3 HA VAL 103 - HG3 GLU 101 far 0 69 0 - 8.5-9.0 Violated in 20 structures by 0.18 A. Peak 2859 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 101 + HG3 GLU 101 OK 95 100 100 95 3.0-3.0 3.0=51, 2848/1.8=24...(22) * HB2 GLU 101 + HG2 GLU 101 OK 93 100 100 93 2.5-2.7 3.0=51, 2838/2840=35...(17) HB2 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.7-5.2 HB2 PRO 100 - HG3 GLU 101 far 0 96 0 - 5.3-5.7 HG2 GLU 75 - HG3 GLU 101 far 0 93 0 - 6.5-8.5 HG2 GLU 75 - HG2 GLU 101 far 0 93 0 - 8.2-10.2 Violated in 17 structures by 0.03 A. Peak 2860 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 3 out of 11 assignments used, quality = 1.00: HB3 GLU 101 + HG3 GLU 101 OK 96 100 100 96 2.3-2.4 3.0=54, 1.8/2859=31...(20) * HB3 GLU 101 + HG2 GLU 101 OK 94 100 100 94 3.0-3.0 3.0=54, 2839/2840=35...(15) HB2 GLU 94 + HG3 GLU 94 OK 26 30 100 89 2.4-2.6 3.0=54, 1.8/1637=24...(21) HG2 PRO 100 - HG3 GLU 101 lone 13 96 100 14 2.7-3.2 7259/7267=9, 7273/2863=3 HG2 PRO 100 - HG2 GLU 101 lone 11 96 100 11 2.4-2.6 7259/7266=9, 7273/2863=3 HG13 ILE 90 - HG3 GLU 94 far 0 50 0 - 3.5-8.1 HG3 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.1-4.4 HG3 PRO 100 - HG3 GLU 101 far 0 96 0 - 4.4-4.8 HB VAL 69 - HG3 GLU 101 far 0 85 0 - 9.1-11.3 HB3 GLN 89 - HG3 GLU 94 far 0 50 0 - 9.2-12.9 HB VAL 69 - HG2 GLU 101 far 0 85 0 - 9.7-11.9 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 6 assignments used, quality = 1.00: H VAL 102 + HG3 GLU 101 OK 98 100 100 98 3.4-4.1 2856/3.0=58...(11) * H VAL 102 + HG2 GLU 101 OK 78 100 80 97 4.2-4.7 2842/2840=63...(7) H GLN 72 - HG3 GLU 101 far 0 100 0 - 5.3-8.3 H GLN 72 - HG2 GLU 101 far 0 100 0 - 6.5-9.3 HD22 ASN 71 - HG3 GLU 101 far 0 82 0 - 8.6-12.1 HD22 ASN 71 - HG2 GLU 101 far 0 82 0 - 8.9-12.8 Violated in 15 structures by 0.08 A. Peak 2864 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 101 + HG3 GLU 101 OK 98 100 100 98 2.0-2.4 7267=51, 7264/3.0=45...(14) H GLU 101 + HG2 GLU 101 OK 96 100 100 96 2.4-2.7 3.0/2841=51, 7266=49...(9) Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 101 + HG2 GLU 101 OK 100 100 100 100 2.8-2.9 2841=100, 2838/3.0=40...(28) ! HA GLU 101 - HG3 GLU 101 far 10 100 10 - 3.6-3.8 HA VAL 103 - HG2 GLU 101 far 0 69 0 - 8.4-9.3 HA VAL 103 - HG3 GLU 101 far 0 70 0 - 8.5-9.0 Violated in 20 structures by 0.18 A. Peak 2866 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 101 + HG3 GLU 101 OK 95 100 100 95 3.0-3.0 3.0=51, 2848/1.8=24...(22) HB2 GLU 101 + HG2 GLU 101 OK 93 100 100 93 2.5-2.7 3.0=51, 2838/2841=35...(17) HB2 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.7-5.2 HB2 PRO 100 - HG3 GLU 101 far 0 96 0 - 5.3-5.7 HG2 GLU 75 - HG3 GLU 101 far 0 93 0 - 6.5-8.5 HG2 GLU 75 - HG2 GLU 101 far 0 93 0 - 8.2-10.2 Violated in 17 structures by 0.03 A. Peak 2867 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 3 out of 11 assignments used, quality = 1.00: * HB3 GLU 101 + HG3 GLU 101 OK 96 100 100 96 2.3-2.4 3.0=54, 1.8/2866=31...(20) HB3 GLU 101 + HG2 GLU 101 OK 94 100 100 94 3.0-3.0 3.0=54, 2839/2841=35...(15) HB2 GLU 94 + HG3 GLU 94 OK 26 29 100 89 2.4-2.6 3.0=54, 1.8/1637=23...(21) HG2 PRO 100 - HG3 GLU 101 lone 13 96 100 14 2.7-3.2 7259/7267=9, 7273/2870=3 HG2 PRO 100 - HG2 GLU 101 lone 11 96 100 11 2.4-2.6 7259/7266=9, 7273/2870=3 HG13 ILE 90 - HG3 GLU 94 far 0 48 0 - 3.5-8.1 HG3 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.1-4.4 HG3 PRO 100 - HG3 GLU 101 far 0 96 0 - 4.4-4.8 HB VAL 69 - HG3 GLU 101 far 0 85 0 - 9.1-11.3 HB3 GLN 89 - HG3 GLU 94 far 0 48 0 - 9.2-12.9 HB VAL 69 - HG2 GLU 101 far 0 85 0 - 9.7-11.9 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 6 assignments used, quality = 1.00: * H VAL 102 + HG3 GLU 101 OK 98 100 100 98 3.4-4.1 2856/3.0=58...(11) H VAL 102 + HG2 GLU 101 OK 78 100 80 97 4.2-4.7 2842/2841=63...(7) H GLN 72 - HG3 GLU 101 far 0 100 0 - 5.3-8.3 H GLN 72 - HG2 GLU 101 far 0 100 0 - 6.5-9.3 HD22 ASN 71 - HG3 GLU 101 far 0 82 0 - 8.6-12.1 HD22 ASN 71 - HG2 GLU 101 far 0 82 0 - 8.9-12.8 Violated in 15 structures by 0.08 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 - 6.6-8.2 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 5 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 80 81 100 99 4.1-4.8 6355/3.0=67, ~6354=43...(14) HG3 GLN 27 + HA VAL 29 OK 32 75 45 95 4.5-5.8 8195/3.2=70, ~8194=42...(8) HG3 GLN 96 - HA VAL 102 far 0 99 0 - 7.6-11.5 HB2 PRO 35 - HA ILE 28 far 0 80 0 - 9.1-9.7 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 - 7.3-8.4 HG2 LYS 98 - HA VAL 102 far 0 87 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (0.84, 4.24, 60.97 ppm; 3.13 A): 2 out of 18 assignments used, quality = 0.99: * QG2 VAL 102 + HA VAL 102 OK 99 100 100 99 2.4-2.5 3.2=94, 2889/3.0=47...(7) QG1 VAL 103 + HA VAL 102 OK 24 73 45 72 3.3-5.5 2.1/8587=35, 3.9/2876=33...(7) QG2 VAL 6 - HA VAL 29 poor 15 75 20 - 3.5-6.8 QG2 ILE 11 - HA VAL 102 far 10 98 10 - 3.9-5.2 QD1 LEU 12 - HA VAL 102 far 0 100 0 - 4.7-5.6 QG2 ILE 11 - HA ILE 28 far 0 77 0 - 5.0-6.3 QG1 VAL 6 - HA VAL 29 far 0 75 0 - 5.4-9.1 QG2 VAL 25 - HA VAL 102 far 0 99 0 - 6.0-7.1 QG2 ILE 23 - HA VAL 102 far 0 65 0 - 6.5-7.3 QG2 VAL 6 - HA ILE 28 far 0 81 0 - 6.8-8.5 QG1 VAL 103 - HA ILE 28 far 0 53 0 - 7.2-9.7 QD1 LEU 109 - HA ILE 28 far 0 81 0 - 7.7-26.7 QD1 LEU 51 - HA VAL 102 far 0 94 0 - 8.2-9.9 HD2 LYS 98 - HA VAL 102 far 0 81 0 - 8.6-10.9 QG2 ILE 11 - HA VAL 29 far 0 71 0 - 8.6-9.8 QD1 LEU 109 - HA VAL 29 far 0 75 0 - 8.8-30.2 QG1 VAL 6 - HA ILE 28 far 0 81 0 - 8.9-10.9 QG2 VAL 25 - HA ILE 28 far 0 80 0 - 8.9-9.2 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 3 assignments used, quality = 0.99: * H VAL 103 + HA VAL 102 OK 99 100 100 99 2.1-2.4 3.5=95, 2888/3.2=44...(10) H ALA 73 - HA VAL 102 far 0 100 0 - 6.4-7.9 H ILE 77 - HA VAL 102 far 0 82 0 - 8.7-9.6 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 2.6-2.8 4.0=100 H GLN 72 - HB VAL 102 far 0 100 0 - 8.2-9.6 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 4 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 98 98 100 100 4.1-4.8 3.0/6355=79, ~6354=54...(14) HA VAL 29 + HG3 GLN 27 OK 73 99 75 99 4.5-5.8 3.2/8195=81, ~8194=52...(8) HA3 GLY 106 - HB VAL 102 far 0 99 0 - 9.9-14.6 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 - 6.4-9.2 QB ALA 24 - HB VAL 102 far 0 79 0 - 8.8-9.9 QB ALA 24 - HG3 GLN 27 far 0 77 0 - 9.4-10.8 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 - 4.9-6.4 QG2 VAL 6 - HG3 GLN 27 far 0 99 0 - 5.3-8.1 HD2 LYS 98 - HB VAL 102 far 0 81 0 - 5.8-8.3 QD1 LEU 12 - HB VAL 102 far 0 100 0 - 6.1-6.6 QG2 ILE 11 - HB VAL 102 far 0 98 0 - 6.2-7.6 QG2 ILE 23 - HB VAL 102 far 0 65 0 - 6.4-7.5 QG1 VAL 6 - HG3 GLN 27 far 0 99 0 - 7.0-10.4 QG2 ILE 11 - HG3 GLN 27 far 0 97 0 - 7.6-8.7 QG2 VAL 25 - HB VAL 102 far 0 99 0 - 8.1-9.3 QG2 VAL 25 - HG3 GLN 27 far 0 98 0 - 8.3-9.1 QG1 VAL 103 - HG3 GLN 27 far 0 72 0 - 9.0-11.8 QD1 LEU 51 - HG3 GLN 27 far 0 92 0 - 9.1-11.5 QD1 LEU 109 - HG3 GLN 27 far 0 99 0 - 9.4-28.6 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 - 6.4-7.7 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 4 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 - 7.1-8.3 HB THR 74 - QG1 VAL 102 far 0 96 0 - 8.0-9.6 HA3 GLY 106 - QG1 VAL 102 far 0 99 0 - 9.4-11.0 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 - 5.5-7.9 HB3 GLU 94 - QG1 VAL 102 far 0 59 0 - 9.1-12.5 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 1.9-2.1 2.1=100 QD1 LEU 12 + QG1 VAL 102 OK 62 100 65 96 3.6-4.3 2.1/8073=47, 8772=47...(20) QG1 VAL 103 + QG1 VAL 102 OK 22 73 40 74 3.1-4.9 2.1/10226=28...(10) QG2 ILE 23 - QG1 VAL 102 far 7 65 10 - 3.9-4.9 QG2 ILE 11 - QG1 VAL 102 far 0 98 0 - 4.8-6.2 QG2 VAL 25 - QG1 VAL 102 far 0 99 0 - 5.5-6.7 HD2 LYS 98 - QG1 VAL 102 far 0 81 0 - 5.9-8.6 QD1 LEU 51 - QG1 VAL 102 far 0 94 0 - 6.9-8.8 HG LEU 15 - QG1 VAL 102 far 0 100 0 - 7.8-9.4 QD1 LEU 109 - QG1 VAL 102 far 0 100 0 - 8.5-15.8 QD1 LEU 17 - QG1 VAL 102 far 0 100 0 - 8.8-10.1 QD2 LEU 17 - QG1 VAL 102 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2888 from cnoeabs.peaks (8.37, 0.23, 22.37 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: * H VAL 103 + QG1 VAL 102 OK 99 100 100 99 1.9-2.5 7285=88, 2876/3.2=63...(9) H ILE 77 - QG1 VAL 102 far 0 82 0 - 5.3-6.6 H ALA 73 - QG1 VAL 102 far 0 100 0 - 5.4-6.8 H TRP 48 - QG1 VAL 102 far 0 57 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (7.76, 0.84, 22.84 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + QG2 VAL 102 OK 100 100 100 100 1.9-2.7 7279=89, 7277/2.1=56...(17) H GLN 72 - QG2 VAL 102 far 0 100 0 - 4.8-6.0 HD22 ASN 71 - QG2 VAL 102 far 0 82 0 - 8.7-10.6 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 5 assignments used, quality = 1.00: * HA VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.4-2.5 3.2=100 HA LEU 109 - QD2 LEU 17 far 0 74 0 - 5.2-27.0 HB THR 74 - QG2 VAL 102 far 0 96 0 - 6.7-7.7 HA3 GLY 106 - QD2 LEU 17 far 0 82 0 - 6.8-19.0 HA ALA 24 - QG2 VAL 102 far 0 99 0 - 8.4-9.1 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 poor 14 71 30 64 2.5-6.9 8595/2.1=24, 4.1/8116=13...(8) HG2 GLU 110 - QD2 LEU 17 far 0 67 0 - 5.3-31.1 HG3 GLN 96 - QG2 VAL 102 far 0 99 0 - 7.3-9.2 HB3 GLU 94 - QG2 VAL 102 far 0 59 0 - 10.0-12.7 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 1.9-2.1 2.1=100 HG2 LYS 98 - QG2 VAL 102 far 0 87 0 - 5.6-8.0 QB ALA 24 - QG2 VAL 102 far 0 79 0 - 7.2-7.9 QB ALA 24 - QD2 LEU 17 far 0 60 0 - 8.9-10.2 QG1 VAL 102 - QD2 LEU 17 far 0 84 0 - 9.6-10.8 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 = 0.99: * H VAL 103 + QG2 VAL 102 OK 98 100 100 98 3.9-4.1 4.3=65, 2888/2.1=64...(6) H ASP 18 + QD2 LEU 17 OK 59 63 100 94 1.9-2.7 4.9=45, 3.6/483=38...(9) H ALA 73 + QG2 VAL 102 OK 47 100 50 95 4.3-5.5 8488/10212=59...(10) H GLU 110 - QD2 LEU 17 far 4 74 5 - 4.6-27.9 H ILE 77 - QG2 VAL 102 far 0 82 0 - 5.2-6.0 H TRP 48 - QG2 VAL 102 far 0 57 0 - 9.9-10.8 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 1 assignment used, quality = 1.00: * H VAL 103 + HA VAL 103 OK 100 100 100 100 2.8-2.9 3.0=100 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 2.5-3.0 3.0=100 HB3 LEU 12 - HA VAL 103 far 0 100 0 - 6.0-7.4 HB3 GLN 96 - HA VAL 103 far 0 100 0 - 6.2-10.4 HB VAL 76 - HA VAL 103 far 0 87 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (0.87, 4.39, 61.97 ppm; 2.85 A): 2 out of 10 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...(14) QG2 VAL 103 + HA VAL 103 OK 83 87 100 95 2.2-3.2 3.2=70, 2.1/2906=36...(16) QG2 ILE 11 - HA VAL 103 far 0 92 0 - 3.9-6.7 QG2 VAL 102 - HA VAL 103 far 0 73 0 - 5.5-5.7 QD1 LEU 12 - HA VAL 103 far 0 85 0 - 7.4-8.2 QG2 VAL 25 - HA VAL 103 far 0 87 0 - 8.3-9.9 QG1 VAL 69 - HA VAL 103 far 0 91 0 - 8.5-11.2 QD1 LEU 109 - HA VAL 103 far 0 77 0 - 8.7-18.1 HG LEU 15 - HA VAL 103 far 0 77 0 - 9.1-12.7 HD2 LYS 98 - HA VAL 103 far 0 100 0 - 9.8-12.6 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 4 assignments used, quality = 0.99: * QG2 VAL 103 + HA VAL 103 OK 94 100 100 94 2.2-3.2 3.2=65, 2.1/2906=35...(16) 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 - 8.5-11.2 HD2 LYS 98 - HA VAL 103 far 0 81 0 - 9.8-12.6 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 2.5-3.8 4.0=92, 2910/2.1=49...(11) H ALA 73 - HB VAL 103 far 0 100 0 - 9.6-12.8 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 2.5-3.0 3.0=100 HA GLU 101 - HB VAL 103 far 0 70 0 - 7.5-8.6 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): 2 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 far 0 92 0 - 3.6-6.3 QD1 LEU 12 - HB VAL 103 far 0 85 0 - 6.0-8.3 QG2 VAL 102 - HB VAL 103 far 0 73 0 - 6.0-7.0 QG2 VAL 25 - HB VAL 103 far 0 87 0 - 6.2-9.4 QD1 LEU 109 - HB VAL 103 far 0 77 0 - 7.3-17.7 QG1 VAL 69 - HB VAL 103 far 0 91 0 - 7.3-11.0 HG LEU 15 - HB VAL 103 far 0 77 0 - 8.0-12.4 QD1 LEU 51 - HB VAL 103 far 0 97 0 - 8.6-12.0 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 - 7.3-11.0 QD1 LEU 51 - HB VAL 103 far 0 61 0 - 8.6-12.0 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 7 assignments used, quality = 1.00: * H VAL 103 + QG1 VAL 103 OK 100 100 100 100 1.9-3.9 3.9=84, 2900/2.1=64...(12) H VAL 103 + QG2 VAL 103 OK 63 64 100 99 1.9-3.3 3.9=84, 2900/2.1=64...(13) H ALA 73 - QG2 VAL 103 far 0 62 0 - 8.1-10.3 H ALA 73 - QG1 VAL 103 far 0 100 0 - 8.3-10.9 H GLU 110 - QG1 VAL 103 far 0 94 0 - 8.9-17.7 H ILE 77 - QG1 VAL 103 far 0 82 0 - 9.4-12.1 H ILE 77 - QG2 VAL 103 far 0 46 0 - 9.5-11.6 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...(14) HA VAL 103 + QG2 VAL 103 OK 60 64 100 94 2.2-3.2 3.2=72, 2898/2.1=33...(14) HA GLU 101 - QG1 VAL 103 far 0 70 0 - 4.5-7.6 HA GLU 101 - QG2 VAL 103 far 0 37 0 - 4.5-7.4 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 8 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 far 0 62 0 - 3.8-6.0 HB3 LEU 12 - QG1 VAL 103 far 0 100 0 - 3.9-6.9 HB3 GLN 96 - QG1 VAL 103 far 0 100 0 - 6.1-10.7 HB3 GLN 96 - QG2 VAL 103 far 0 63 0 - 7.3-10.1 HB VAL 76 - QG2 VAL 103 far 0 49 0 - 7.4-9.5 HB VAL 76 - QG1 VAL 103 far 0 87 0 - 7.5-10.0 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 7 assignments used, quality = 0.99: * H VAL 103 + QG2 VAL 103 OK 99 100 100 99 1.9-3.3 3.9=64, 2900/2.1=54...(13) H VAL 103 + QG1 VAL 103 OK 62 64 100 97 1.9-3.9 3.9=64, 2900/2.1=54...(12) H ALA 73 - QG2 VAL 103 far 0 100 0 - 8.1-10.3 H ALA 73 - QG1 VAL 103 far 0 62 0 - 8.3-10.9 H GLU 110 - QG1 VAL 103 far 0 55 0 - 8.9-17.7 H ILE 77 - QG1 VAL 103 far 0 46 0 - 9.4-12.1 H ILE 77 - QG2 VAL 103 far 0 82 0 - 9.5-11.6 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 = 0.98: * HA VAL 103 + QG2 VAL 103 OK 95 100 100 95 2.2-3.2 3.2=69, 2898/2.1=32...(16) HA VAL 103 + QG1 VAL 103 OK 60 64 100 93 2.2-3.2 3.2=69, 2899/2.1=33...(14) HA GLU 101 - QG1 VAL 103 far 0 37 0 - 4.5-7.6 HA GLU 101 - QG2 VAL 103 far 0 70 0 - 4.5-7.4 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 8 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 0 100 0 - 3.8-6.0 HB3 LEU 12 - QG1 VAL 103 far 0 62 0 - 3.9-6.9 HB3 GLN 96 - QG1 VAL 103 far 0 63 0 - 6.1-10.7 HB3 GLN 96 - QG2 VAL 103 far 0 100 0 - 7.3-10.1 HB VAL 76 - QG2 VAL 103 far 0 87 0 - 7.4-9.5 HB VAL 76 - QG1 VAL 103 far 0 49 0 - 7.5-10.0 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 2.6-3.0 3.0=100 HB3 PHE 104 + HA PHE 104 OK 100 100 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HB2 PHE 104 + HA PHE 104 OK 100 100 100 100 2.6-3.0 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 2.1-3.2 3.7=100 HD1 TRP 16 - HA PHE 104 poor 19 94 20 - 4.2-11.1 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 2.1-2.4 7292=95, 3.0/10731=39...(9) H LEU 15 - HA PHE 104 far 0 79 0 - 5.0-9.8 H LYS 13 - HA PHE 104 far 0 99 0 - 6.6-10.2 H GLU 101 - HA PHE 104 far 0 99 0 - 8.8-10.8 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 2.6-3.0 3.0=100 HA PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.4-3.0 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): 2 out of 5 assignments used, quality = 1.00: * QD PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.3-2.5 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 poor 17 53 40 82 3.9-7.6 10386/10382=45...(3) HD1 TRP 16 - HB2 PHE 104 far 9 94 10 - 4.2-11.5 HD1 TRP 16 - HB3 PHE 104 poor 6 94 25 26 3.0-12.5 3.9/11230=17, 5723/4.4=5...(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 9 assignments used, quality = 1.00: * H SER 105 + HB2 PHE 104 OK 100 100 100 100 2.5-4.3 4.4=100 H SER 105 + HB3 PHE 104 OK 100 100 100 100 2.4-3.9 4.4=100 H TRP 80 + HB3 ASP 82 OK 59 84 80 88 4.5-6.3 3.6/10370=64...(7) H LEU 15 - HB3 PHE 104 far 4 79 5 - 5.6-10.9 H GLU 101 - HB3 PHE 104 far 0 99 0 - 6.2-11.4 H LEU 15 - HB2 PHE 104 far 0 79 0 - 7.3-11.2 H GLU 101 - HB2 PHE 104 far 0 99 0 - 7.8-10.7 H LYS 13 - HB3 PHE 104 far 0 98 0 - 8.8-10.7 H LYS 13 - HB2 PHE 104 far 0 99 0 - 9.2-11.8 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 2.4-3.0 3.0=100 HA PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.6-3.0 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): 2 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 2.3-2.5 2.5=100 HD21 ASN 85 - HB3 ASP 82 poor 18 53 40 82 3.9-7.6 10386/10382=45...(3) HD1 TRP 16 - HB2 PHE 104 far 9 94 10 - 4.2-11.5 HD1 TRP 16 - HB3 PHE 104 poor 6 94 25 27 3.0-12.5 3.9/11230=17, 5723/4.4=5...(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 9 assignments used, quality = 1.00: * H SER 105 + HB3 PHE 104 OK 100 100 100 100 2.4-3.9 4.4=100 H SER 105 + HB2 PHE 104 OK 100 100 100 100 2.5-4.3 4.4=100 H TRP 80 + HB3 ASP 82 OK 60 85 80 88 4.5-6.3 3.6/10370=65...(7) H LEU 15 - HB3 PHE 104 far 4 79 5 - 5.6-10.9 H GLU 101 - HB3 PHE 104 far 0 99 0 - 6.2-11.4 H LEU 15 - HB2 PHE 104 far 0 79 0 - 7.3-11.2 H GLU 101 - HB2 PHE 104 far 0 99 0 - 7.8-10.7 H LYS 13 - HB3 PHE 104 far 0 99 0 - 8.8-10.7 H LYS 13 - HB2 PHE 104 far 0 98 0 - 9.2-11.8 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 - 6.7-14.1 H LYS 13 - HA SER 105 far 0 99 0 - 8.4-13.7 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 2.3-3.0 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 - 6.2-9.0 HB3 TRP 16 - HA SER 105 far 0 71 0 - 6.4-13.3 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 2.3-3.0 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 - 6.2-9.0 HB3 TRP 16 - HA SER 105 far 0 70 0 - 6.4-13.3 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 60 61 100 97 4.7-5.2 3.0/10731=71...(6) Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: H SER 105 + HB3 SER 105 OK 94 100 100 94 2.1-3.8 3.9=86, 2921/10730=21...(11) * H SER 105 + HB2 SER 105 OK 94 100 100 94 2.2-3.8 3.9=86, 2921/10730=21...(11) H LEU 15 - HB2 SER 105 far 0 79 0 - 5.1-13.1 H LEU 15 - HB3 SER 105 far 0 79 0 - 5.6-14.1 H LYS 13 - HB2 SER 105 far 0 99 0 - 7.6-13.7 H LYS 13 - HB3 SER 105 far 0 98 0 - 8.2-15.1 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 2.3-3.0 3.0=100 HA SER 105 + HB3 SER 105 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 108 - HB2 SER 105 far 0 93 0 - 5.1-11.6 HA ASN 108 - HB3 SER 105 far 0 93 0 - 5.1-11.3 HA LEU 12 - HB2 SER 105 far 0 96 0 - 9.1-14.4 HA LEU 12 - HB3 SER 105 far 0 96 0 - 9.9-15.8 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 + HB2 SER 105 OK 77 100 100 77 2.1-4.5 4.5=68, 4.6/2941=21 H GLY 106 + HB3 SER 105 OK 77 100 100 77 2.1-4.6 4.5=68, 4.6/2941=21 H PHE 104 - HB2 SER 105 poor 15 61 25 - 4.0-7.0 H PHE 104 - HB3 SER 105 far 0 61 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * H SER 105 + HB3 SER 105 OK 94 100 100 94 2.1-3.8 3.9=86, 2921/10730=21...(11) H SER 105 + HB2 SER 105 OK 94 100 100 94 2.2-3.8 3.9=86, 2921/10730=21...(11) H LEU 15 - HB2 SER 105 far 0 79 0 - 5.1-13.1 H LEU 15 - HB3 SER 105 far 0 79 0 - 5.6-14.1 H LYS 13 - HB2 SER 105 far 0 98 0 - 7.6-13.7 H LYS 13 - HB3 SER 105 far 0 99 0 - 8.2-15.1 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 2.3-3.0 3.0=100 * HA SER 105 + HB3 SER 105 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 108 - HB2 SER 105 far 0 93 0 - 5.1-11.6 HA ASN 108 - HB3 SER 105 far 0 93 0 - 5.1-11.3 HA LEU 12 - HB2 SER 105 far 0 96 0 - 9.1-14.4 HA LEU 12 - HB3 SER 105 far 0 96 0 - 9.9-15.8 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 + HB2 SER 105 OK 77 100 100 77 2.1-4.5 4.5=68, 4.6/2946=21 * H GLY 106 + HB3 SER 105 OK 77 100 100 77 2.1-4.6 4.5=68, 4.6/2946=21 H PHE 104 - HB2 SER 105 poor 15 61 25 - 4.0-7.0 H PHE 104 - HB3 SER 105 far 0 61 0 - 5.5-6.9 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 - 7.0-12.9 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 9 assignments used, quality = 0.94: * HB2 SER 107 + HA SER 107 OK 84 100 100 84 2.4-3.0 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 - 6.7-10.3 HA ILE 61 - HA SER 9 far 0 97 0 - 6.8-7.8 HA GLN 81 - HA VAL 21 far 0 31 0 - 8.4-9.7 HB2 SER 107 - HA VAL 21 far 0 48 0 - 8.7-24.4 HA3 GLY 30 - HA SER 9 far 0 78 0 - 8.9-10.7 HA VAL 69 - HA SER 9 far 0 76 0 - 9.1-10.2 HA3 GLY 30 - HA SER 4 far 0 79 0 - 9.6-18.7 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 10 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 HB3 SER 105 - HA SER 107 far 0 65 0 - 5.4-8.5 HB2 SER 105 - HA SER 107 far 0 63 0 - 6.0-8.7 HD3 PRO 43 - HA VAL 21 far 0 44 0 - 6.7-10.3 HA GLN 81 - HA VAL 21 far 0 44 0 - 8.4-9.7 HB3 SER 105 - HA VAL 21 far 0 25 0 - 8.7-17.7 HB2 SER 105 - HA VAL 21 far 0 24 0 - 8.9-16.9 HA VAL 69 - HA SER 9 far 0 93 0 - 9.1-10.2 HB3 SER 107 - HA VAL 21 far 0 48 0 - 9.3-25.8 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 5 assignments used, quality = 0.99: * HA SER 107 + HB2 SER 107 OK 98 100 100 98 2.4-3.0 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 - 6.7-19.7 HA VAL 21 - HB2 SER 107 far 0 68 0 - 8.7-24.4 HA PRO 100 - HB2 SER 107 far 0 93 0 - 9.6-22.0 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 - 3.9-10.7 HB2 SER 105 - HB2 SER 107 far 0 63 0 - 5.5-10.7 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 4 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 - 6.7-19.7 HA VAL 21 - HB3 SER 107 far 0 68 0 - 9.3-25.8 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 2.4-3.0 3.0=96, 10734/10736=22 HB2 ASP 18 - HA ASN 108 far 0 73 0 - 7.9-29.9 HB3 ASP 18 - HA ASN 108 far 0 68 0 - 9.3-31.0 Violated in 1 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 2.5-3.0 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 2.1-3.6 3.6=100 H HIS 111 - HA ASN 108 far 0 99 0 - 7.7-9.8 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 4 assignments used, quality = 1.00: * HA ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 105 - HB2 ASN 108 far 0 93 0 - 5.0-11.9 HA TRP 16 - HB2 ASN 108 far 0 91 0 - 9.0-23.9 HA LEU 36 - HB2 ASN 108 far 0 84 0 - 9.8-26.5 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 2.2-3.7 3.5=100 HE22 GLN 96 - HB2 ASN 108 far 0 100 0 - 9.8-19.0 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 2.7-4.1 3.5=100 QE PHE 41 - HB2 ASN 108 far 0 98 0 - 7.1-27.9 H LEU 17 - HB2 ASN 108 far 0 71 0 - 9.0-26.0 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 2.5-3.0 3.0=100 HA SER 105 - HB3 ASN 108 far 5 93 5 - 4.1-12.6 HA LEU 36 - HB3 ASN 108 far 0 84 0 - 9.6-28.1 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 2 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 - 9.3-31.7 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 1 assignment used, quality = 1.00: * HD21 ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.1-4.1 3.5=100 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 0 98 0 - 6.3-29.0 H LEU 17 - HB3 ASN 108 far 0 71 0 - 9.7-27.0 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 2.3-2.9 3.0=100 H HIS 111 - HA LEU 109 far 10 99 10 - 4.0-6.6 HE3 TRP 42 - HA ALA 47 far 2 35 5 - 3.9-7.1 H LYS 52 - HA ALA 47 far 0 35 0 - 6.2-7.3 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 2.3-3.0 3.0=84, 1.8/2998=66...(23) QB ALA 45 - HA ALA 47 far 0 64 0 - 4.0-4.9 HB3 LEU 51 - HA ALA 47 far 0 65 0 - 4.5-7.3 HD3 LYS 13 - HA LEU 109 far 0 100 0 - 7.5-21.7 HB2 LEU 36 - HA LEU 109 far 0 93 0 - 7.9-27.7 HD2 LYS 13 - HA LEU 109 far 0 100 0 - 8.1-21.1 HB ILE 77 - HA ALA 47 far 0 60 0 - 8.5-9.6 Violated in 4 structures by 0.03 A. Peak 2998 from cnoeabs.peaks (1.55, 4.26, 55.02 ppm; 2.84 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 109 + HA LEU 109 OK 100 100 100 100 2.4-2.6 3.0=84, 1.8/2997=66...(23) HG LEU 109 - HA LEU 109 poor 18 92 20 - 2.4-4.3 QB ALA 73 - HA ALA 47 far 0 44 0 - 6.3-7.1 HG3 ARG 44 - HA ALA 47 far 0 60 0 - 7.3-10.4 HG2 ARG 44 - HA ALA 47 far 0 58 0 - 7.4-10.1 HG13 ILE 77 - HA ALA 47 far 0 58 0 - 7.5-8.5 HG LEU 36 - HA LEU 109 far 0 99 0 - 8.7-29.0 HG LEU 12 - HA ALA 47 far 0 48 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (1.53, 4.26, 55.02 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.92: HB3 LEU 109 + HA LEU 109 OK 92 92 100 100 2.4-2.6 3.0=84, 1.8/2997=66...(23) ! HG LEU 109 - HA LEU 109 poor 20 100 20 99 2.4-4.3 2.1/3028=57, 2.1/3001=49...(17) QB ALA 73 - HA ALA 47 far 0 64 0 - 6.3-7.1 HG3 ARG 44 - HA ALA 47 far 0 36 0 - 7.3-10.4 HG2 ARG 44 - HA ALA 47 far 0 34 0 - 7.4-10.1 HG13 ILE 77 - HA ALA 47 far 0 34 0 - 7.5-8.5 HG LEU 36 - HA LEU 109 far 0 75 0 - 8.7-29.0 HG LEU 12 - HA ALA 47 far 0 65 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (0.75, 4.26, 55.02 ppm; 2.70 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 109 + HA LEU 109 OK 99 100 100 99 2.0-3.4 3028=80, 2.1/3001=44...(18) QD1 ILE 23 + HA ALA 47 OK 36 67 65 82 3.2-4.2 8303/2.1=44, 8744/3.6=22...(11) HG2 LYS 52 - HA ALA 47 far 0 33 0 - 8.0-10.2 QD1 ILE 11 - HA LEU 109 far 0 98 0 - 8.4-21.2 QD2 LEU 36 - HA LEU 109 far 0 65 0 - 8.6-24.1 QG2 VAL 69 - HA ALA 47 far 0 50 0 - 8.9-10.1 QG2 VAL 29 - HA LEU 109 far 0 79 0 - 9.9-26.4 Violated in 19 structures by 0.32 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 3.3-3.8 3036=79, 2.1/3028=74...(16) QD1 LEU 51 - HA ALA 47 far 6 60 10 - 3.5-7.2 QD1 LEU 17 - HA LEU 109 far 0 100 0 - 4.8-26.5 HG LEU 15 - HA LEU 109 far 0 100 0 - 5.0-27.2 QD2 LEU 17 - HA LEU 109 far 0 100 0 - 5.2-27.0 QG2 ILE 23 - HA ALA 47 far 0 34 0 - 5.3-6.2 QD1 LEU 12 - HA ALA 47 far 0 66 0 - 7.0-7.9 QG2 VAL 25 - HA ALA 47 far 0 66 0 - 7.8-8.3 QG1 VAL 103 - HA LEU 109 far 0 77 0 - 8.1-16.6 QD1 LEU 17 - HA ALA 47 far 0 66 0 - 9.0-10.7 QD1 LEU 51 - HA LEU 109 far 0 96 0 - 9.7-23.1 QG2 VAL 25 - HA LEU 109 far 0 100 0 - 9.8-20.7 Violated in 20 structures by 0.12 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 2.4-3.6 7357=100, 7358/2997=52...(8) H ASP 53 - HA ALA 47 far 0 45 0 - 7.4-8.3 H ILE 77 - HA ALA 47 far 0 64 0 - 9.7-10.7 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 2.5-3.6 4.0=100 H HIS 111 - HB2 LEU 109 far 15 99 15 - 3.3-7.5 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 2.3-3.0 3.0=100 HA SER 38 - HB2 LEU 109 far 9 92 10 - 3.2-29.0 HA3 GLY 106 - HB2 LEU 109 far 0 84 0 - 7.7-12.2 HA ALA 24 - HB2 LEU 109 far 0 100 0 - 7.9-26.2 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 4 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 2.5-2.9 3021=63, 2.1/3037=46...(22) HG LEU 36 - HB2 LEU 109 far 0 99 0 - 9.5-30.4 HG3 ARG 44 - HB2 LEU 109 far 0 96 0 - 9.9-34.2 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 4 assignments used, quality = 1.00: * HG LEU 109 + HB2 LEU 109 OK 99 100 100 99 2.5-2.9 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 HG LEU 36 - HB2 LEU 109 far 0 75 0 - 9.5-30.4 HG3 ARG 44 - HB2 LEU 109 far 0 65 0 - 9.9-34.2 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 5 assignments used, quality = 1.00: * QD2 LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.9-3.2 3.1=100 QD1 ILE 11 - HB2 LEU 109 far 0 98 0 - 7.7-23.3 QG2 VAL 29 - HB2 LEU 109 far 0 79 0 - 7.8-28.2 QG1 VAL 29 - HB2 LEU 109 far 0 100 0 - 9.1-30.3 QD2 LEU 36 - HB2 LEU 109 far 0 65 0 - 9.2-26.1 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 8 assignments used, quality = 1.00: * QD1 LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.0-2.2 3037=100, 3017/1.8=67...(23) QD1 LEU 17 - HB2 LEU 109 far 10 100 10 - 3.2-25.2 QD2 LEU 17 - HB2 LEU 109 far 5 100 5 - 3.6-25.6 HG LEU 15 - HB2 LEU 109 far 0 100 0 - 4.8-25.7 QG1 VAL 103 - HB2 LEU 109 far 0 77 0 - 6.9-18.8 QD1 LEU 51 - HB2 LEU 109 far 0 96 0 - 8.7-23.4 QG2 VAL 25 - HB2 LEU 109 far 0 100 0 - 9.4-22.7 QG2 ILE 11 - HB2 LEU 109 far 0 99 0 - 9.5-22.5 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (8.36, 1.48, 42.04 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HB2 LEU 109 OK 100 100 100 100 2.3-3.8 4.2=100 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 3.6-4.1 4.0=100 H HIS 111 - HB3 LEU 109 poor 20 99 20 - 3.3-6.2 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 2.4-2.6 3.0=100 HA SER 38 - HB3 LEU 109 far 9 92 10 - 2.8-29.2 HA ALA 24 - HB3 LEU 109 far 0 100 0 - 7.9-26.3 HA3 GLY 106 - HB3 LEU 109 far 0 84 0 - 9.4-12.8 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 4 assignments used, quality = 1.00: * HB2 LEU 109 + HB3 LEU 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 36 - HB3 LEU 109 far 0 93 0 - 8.9-30.0 HD2 LYS 13 - HB3 LEU 109 far 0 100 0 - 9.0-21.5 HD3 LYS 13 - HB3 LEU 109 far 0 100 0 - 9.0-22.9 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 6 assignments used, quality = 1.00: * QD2 LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.1-2.6 3.1=100 QD1 ILE 11 - HB3 LEU 109 far 0 98 0 - 7.9-23.2 QG2 VAL 29 - HB3 LEU 109 far 0 79 0 - 8.6-28.4 QD2 LEU 36 - HB3 LEU 109 far 0 65 0 - 8.9-26.0 QG2 ILE 28 - HB3 LEU 109 far 0 81 0 - 9.7-28.1 QG1 VAL 29 - HB3 LEU 109 far 0 100 0 - 9.7-30.5 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 8 assignments used, quality = 1.00: * QD1 LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.9-3.2 3.1=83, 3037/1.8=75...(22) QD1 LEU 17 - HB3 LEU 109 far 5 100 5 - 3.4-25.8 QD2 LEU 17 - HB3 LEU 109 far 0 100 0 - 4.2-26.3 HG LEU 15 - HB3 LEU 109 far 0 100 0 - 5.9-26.5 QG1 VAL 103 - HB3 LEU 109 far 0 77 0 - 7.7-18.6 QD1 LEU 51 - HB3 LEU 109 far 0 96 0 - 8.7-23.0 QG2 VAL 25 - HB3 LEU 109 far 0 100 0 - 9.5-22.4 QG2 ILE 11 - HB3 LEU 109 far 0 99 0 - 9.7-22.3 Violated in 19 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 1.9-4.2 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 5 assignments used, quality = 1.00: * H LEU 109 + HG LEU 109 OK 100 100 100 100 2.1-4.1 7349/3.0=66, 7351=52...(12) H HIS 111 - HG LEU 109 far 10 99 10 - 4.1-8.6 H LYS 52 - HG LEU 36 far 0 30 0 - 9.3-10.0 H HIS 111 - HG LEU 36 far 0 57 0 - 9.7-28.7 H LYS 52 - HG LEU 12 far 0 62 0 - 9.8-11.2 Violated in 8 structures by 0.04 A. Peak 3020 from cnoeabs.peaks (4.26, 1.53, 26.70 ppm; 3.44 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 109 + HG LEU 109 OK 100 100 100 100 2.4-4.3 3.7=82, 3028/2.1=79...(18) HA VAL 102 + HG LEU 12 OK 65 93 75 94 3.7-4.9 11265/3.0=28, ~10212=25...(19) HA SER 38 - HG LEU 109 far 5 92 5 - 3.8-27.1 HA ALA 24 - HG LEU 12 far 0 99 0 - 5.5-6.2 HA SER 38 - HG LEU 36 far 0 49 0 - 7.6-8.2 HA3 GLY 106 - HG LEU 109 far 0 84 0 - 7.6-13.8 HA ALA 24 - HG LEU 36 far 0 58 0 - 7.9-8.3 HA LEU 109 - HG LEU 36 far 0 59 0 - 8.7-29.0 HA ALA 24 - HG LEU 109 far 0 100 0 - 8.7-24.1 HB THR 74 - HG LEU 12 far 0 70 0 - 9.5-10.4 HA ILE 28 - HG LEU 36 far 0 57 0 - 9.7-10.3 HA ILE 28 - HG LEU 109 far 0 99 0 - 9.9-30.5 HA ALA 47 - HG LEU 12 far 0 72 0 - 9.9-11.0 HA SER 38 - HG LEU 12 far 0 91 0 - 9.9-10.8 Violated in 17 structures by 0.18 A. Peak 3021 from cnoeabs.peaks (1.48, 1.53, 26.70 ppm; 2.40 A): 2 out of 15 assignments used, quality = 0.99: * HB2 LEU 109 + HG LEU 109 OK 98 100 100 98 2.5-2.9 3.0=52, 3037/2.1=46...(23) HB2 LEU 36 + HG LEU 36 OK 44 50 100 88 3.0-3.0 3.0=52, ~1060=20...(13) HG3 LYS 58 - HG LEU 36 far 0 56 0 - 4.1-5.8 HD2 LYS 13 - HG LEU 12 far 0 100 0 - 5.8-7.7 HD3 LYS 13 - HG LEU 12 far 0 100 0 - 6.3-7.2 QB ALA 57 - HG LEU 36 far 0 32 0 - 6.6-7.3 HB3 LEU 51 - HG LEU 12 far 0 99 0 - 6.9-8.9 HD2 LYS 13 - HG LEU 109 far 0 100 0 - 7.5-21.5 HD3 LYS 13 - HG LEU 109 far 0 100 0 - 7.7-21.7 HB3 LEU 51 - HG LEU 36 far 0 58 0 - 7.8-9.6 HD2 LYS 13 - HG LEU 36 far 0 59 0 - 8.1-12.3 HD3 LYS 13 - HG LEU 36 far 0 59 0 - 8.5-11.2 HB ILE 77 - HG LEU 12 far 0 94 0 - 8.6-9.8 QB ALA 45 - HG LEU 109 far 0 99 0 - 9.2-28.1 HB2 LEU 109 - HG LEU 36 far 0 59 0 - 9.5-30.4 Violated in 19 structures by 0.05 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): 2 out of 16 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 far 0 100 0 - 4.7-5.4 HB3 LEU 55 - HG LEU 36 far 0 53 0 - 5.1-6.8 QG2 VAL 69 - HG LEU 12 far 0 84 0 - 6.1-7.4 QG2 VAL 69 - HG LEU 36 far 0 44 0 - 6.4-7.4 QD1 ILE 11 - HG LEU 109 far 0 98 0 - 7.1-22.3 QD1 ILE 11 - HG LEU 12 far 0 97 0 - 7.4-7.7 QD1 ILE 11 - HG LEU 36 far 0 55 0 - 7.9-9.6 QG2 VAL 29 - HG LEU 36 far 0 40 0 - 7.9-8.6 QD2 LEU 36 - HG LEU 12 far 0 64 0 - 8.5-9.7 QG2 VAL 29 - HG LEU 109 far 0 79 0 - 8.9-27.4 QD2 LEU 109 - HG LEU 36 far 0 59 0 - 9.2-26.5 QD1 ILE 23 - HG LEU 36 far 0 59 0 - 9.5-10.5 QG2 ILE 28 - HG LEU 109 far 0 81 0 - 9.6-26.9 QG1 VAL 29 - HG LEU 109 far 0 100 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 3025 from cnoeabs.peaks (0.84, 1.53, 26.70 ppm; 2.65 A): 2 out of 24 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 QD2 LEU 17 - HG LEU 109 far 10 100 10 - 3.1-24.5 QD1 LEU 17 - HG LEU 109 far 5 100 5 - 3.3-23.9 QG2 VAL 102 - HG LEU 12 far 5 100 5 - 3.5-4.4 QG2 VAL 25 - HG LEU 12 far 0 99 0 - 3.6-4.5 QG2 ILE 23 - HG LEU 12 far 0 60 0 - 4.0-4.7 QG1 VAL 103 - HG LEU 12 far 0 76 0 - 4.1-6.7 QD1 LEU 51 - HG LEU 36 far 0 52 0 - 4.8-7.5 QD1 LEU 51 - HG LEU 12 far 0 94 0 - 5.5-6.8 QG2 VAL 25 - HG LEU 36 far 0 58 0 - 5.5-6.3 QG2 ILE 11 - HG LEU 12 far 0 98 0 - 5.6-6.2 QG1 VAL 103 - HG LEU 109 far 0 77 0 - 6.7-17.7 HG LEU 15 - HG LEU 109 far 0 100 0 - 7.0-24.3 QD1 LEU 12 - HG LEU 36 far 0 58 0 - 8.3-9.1 QG2 ILE 11 - HG LEU 109 far 0 99 0 - 8.9-22.0 QG2 VAL 6 - HG LEU 36 far 0 59 0 - 9.0-12.4 QG2 ILE 11 - HG LEU 36 far 0 56 0 - 9.2-10.2 QD1 LEU 51 - HG LEU 109 far 0 96 0 - 9.3-22.9 QG1 VAL 103 - HG LEU 36 far 0 38 0 - 9.3-12.2 QD1 LEU 109 - HG LEU 12 far 0 100 0 - 9.5-20.2 QG1 VAL 6 - HG LEU 36 far 0 59 0 - 9.6-13.9 QG2 ILE 23 - HG LEU 109 far 0 61 0 - 9.8-19.4 HG LEU 15 - HG LEU 12 far 0 100 0 - 9.8-11.5 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 6 assignments used, quality = 1.00: * H GLU 110 + HG LEU 109 OK 100 100 100 100 4.1-4.9 7358/3.0=93, 7357/3.7=86...(7) H ALA 73 + HG LEU 12 OK 76 84 90 100 5.3-6.0 8488/2.1=85, 8487/2.1=84...(16) H VAL 103 + HG LEU 12 OK 71 93 100 76 3.6-4.6 7288/3.0=37, 3.5/3020=34...(4) H ILE 77 - HG LEU 12 far 0 98 0 - 7.1-8.2 H GLU 110 - HG LEU 36 far 0 59 0 - 7.3-29.1 H ASP 53 - HG LEU 36 far 0 40 0 - 9.1-10.1 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 = 1.00: * HA LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.0-3.4 3000=74, 3001/2.1=52...(18) HA SER 38 - QD2 LEU 109 far 0 92 0 - 4.6-21.9 HA3 GLY 106 - QD2 LEU 109 far 0 84 0 - 6.8-11.7 HA ALA 24 - QD2 LEU 109 far 0 100 0 - 8.9-20.4 HA ILE 28 - QD2 LEU 109 far 0 99 0 - 9.5-27.1 Violated in 19 structures by 0.40 A. Peak 3029 from cnoeabs.peaks (1.48, 0.75, 23.00 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.9-3.2 3.1=79, 3037/2.1=66...(23) HD2 LYS 13 - QD2 LEU 109 far 0 100 0 - 7.5-19.1 HD3 LYS 13 - QD2 LEU 109 far 0 100 0 - 7.7-19.8 QB ALA 45 - QD2 LEU 109 far 0 99 0 - 8.0-23.3 HB2 LEU 36 - QD2 LEU 109 far 0 93 0 - 8.0-26.1 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 5 assignments used, quality = 1.00: * HB3 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.1-2.6 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 HG2 ARG 44 - QD2 LEU 109 far 0 94 0 - 7.9-28.2 HG3 ARG 44 - QD2 LEU 109 far 0 96 0 - 8.8-27.2 HG LEU 36 - QD2 LEU 109 far 0 99 0 - 9.2-26.5 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 5 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 2.1-2.6 3.1=68, 1.8/3029=61...(21) HG2 ARG 44 - QD2 LEU 109 far 0 61 0 - 7.9-28.2 HG3 ARG 44 - QD2 LEU 109 far 0 65 0 - 8.8-27.2 HG LEU 36 - QD2 LEU 109 far 0 75 0 - 9.2-26.5 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 9 assignments used, quality = 1.00: * QD1 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 17 - QD2 LEU 109 far 0 100 0 - 4.0-20.1 QD2 LEU 17 - QD2 LEU 109 far 0 100 0 - 4.3-20.7 HG LEU 15 - QD2 LEU 109 far 0 100 0 - 6.3-20.4 QG1 VAL 103 - QD2 LEU 109 far 0 77 0 - 7.1-16.0 QG2 ILE 23 - QD2 LEU 109 far 0 61 0 - 8.9-15.9 QG2 ILE 11 - QD2 LEU 109 far 0 99 0 - 9.1-19.6 QD1 LEU 51 - QD2 LEU 109 far 0 96 0 - 9.1-20.2 QG2 VAL 25 - QD2 LEU 109 far 0 100 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (8.13, 0.84, 24.66 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 109 + QD1 LEU 109 OK 100 100 100 100 1.8-3.4 4.7=100 H HIS 111 - QD1 LEU 109 far 15 99 15 - 5.0-7.5 HE3 TRP 42 - QD1 LEU 109 far 0 63 0 - 9.6-24.9 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 6 assignments used, quality = 1.00: * HA LEU 109 + QD1 LEU 109 OK 100 100 100 100 3.3-3.8 3001=100, 3028/2.1=83...(16) HA SER 38 - QD1 LEU 109 far 0 92 0 - 4.5-21.8 HA3 GLY 106 - QD1 LEU 109 far 0 84 0 - 4.8-10.3 HA ILE 28 - QD1 LEU 109 far 0 99 0 - 7.7-26.7 HA ALA 24 - QD1 LEU 109 far 0 100 0 - 8.3-20.5 HA VAL 29 - QD1 LEU 109 far 0 85 0 - 8.8-30.2 Violated in 3 structures by 0.02 A. Peak 3037 from cnoeabs.peaks (1.48, 0.84, 24.66 ppm; 2.67 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.0-2.2 3009=75, 1.8/3017=56...(23) HD2 LYS 13 - QD1 LEU 109 far 0 100 0 - 5.1-18.5 HD3 LYS 13 - QD1 LEU 109 far 0 100 0 - 5.6-19.6 QB ALA 45 - QD1 LEU 109 far 0 99 0 - 9.0-23.1 HB2 LEU 36 - QD1 LEU 109 far 0 93 0 - 9.7-25.8 Violated in 0 structures by 0.00 A. Peak 3038 from cnoeabs.peaks (1.55, 0.84, 24.66 ppm; 2.51 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 109 + QD1 LEU 109 OK 98 100 100 98 2.9-3.2 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 HG2 ARG 44 - QD1 LEU 109 far 0 94 0 - 9.5-27.4 HG3 ARG 44 - QD1 LEU 109 far 0 96 0 - 9.5-26.4 HG LEU 12 - QD1 LEU 109 far 0 82 0 - 9.5-20.2 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 5 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 2.9-3.2 3017=57, 1.8/3037=57...(21) HG2 ARG 44 - QD1 LEU 109 far 0 61 0 - 9.5-27.4 HG3 ARG 44 - QD1 LEU 109 far 0 65 0 - 9.5-26.4 HG LEU 12 - QD1 LEU 109 far 0 100 0 - 9.5-20.2 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 2.0-2.1 2.1=100 QG2 VAL 29 - QD1 LEU 109 far 0 79 0 - 5.8-23.9 QD1 ILE 11 - QD1 LEU 109 far 0 98 0 - 6.3-19.6 QG1 VAL 29 - QD1 LEU 109 far 0 100 0 - 6.5-25.6 QG2 ILE 28 - QD1 LEU 109 far 0 81 0 - 7.7-23.6 QD1 ILE 23 - QD1 LEU 109 far 0 100 0 - 9.2-17.9 QD2 LEU 36 - QD1 LEU 109 far 0 65 0 - 9.6-22.5 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 3.5-4.8 7358/3037=99...(7) H VAL 103 - QD1 LEU 109 far 0 94 0 - 9.4-19.1 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 100 100 100 100 2.4-3.0 3.0=82, 1.8/3046=50...(20) HB2 GLU 56 + HA ASP 53 OK 36 48 100 74 2.0-2.6 1.8/1718=25, 1710=24...(7) HG3 GLU 56 - HA ASP 53 far 6 57 10 - 3.5-5.2 HG3 PRO 35 - HA GLU 110 far 0 99 0 - 5.4-29.0 HB2 LEU 17 - HA GLU 110 far 0 73 0 - 7.9-33.4 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 2.3-3.0 3.0=89, 1.8/3045=50...(19) HB3 GLU 56 + HA ASP 53 OK 28 58 60 80 3.5-4.1 1.8/1710=28, 1718=27...(8) HB2 LEU 17 - HA GLU 110 far 0 77 0 - 7.9-33.4 Violated in 7 structures by 0.01 A. Peak 3047 from cnoeabs.peaks (2.17, 4.13, 56.71 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 110 + HA GLU 110 OK 100 100 100 100 2.1-3.6 3065=93, 1.8/3048=75...(15) HB2 PRO 35 - HA GLU 110 far 0 94 0 - 5.4-27.5 HB3 GLU 54 - HA ASP 53 far 0 46 0 - 5.5-5.6 Violated in 7 structures by 0.05 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 2.0-3.2 3072=81, 1.8/3047=64...(13) HG2 PRO 35 - HA GLU 110 far 0 77 0 - 5.7-28.7 HB2 GLN 49 - HA ASP 53 far 0 34 0 - 7.2-8.4 Violated in 7 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 2.1-3.6 3.6=100 H LEU 109 + HA GLU 110 OK 22 99 35 64 4.6-5.9 ~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 2.1-4.0 3.6=100 Violated in 2 structures by 0.03 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 2.4-3.0 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 - 5.8-35.0 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 2.2-2.7 3.0=99 HB2 PRO 35 - HB2 GLU 110 far 0 94 0 - 6.0-29.5 HB3 GLU 54 - HB2 GLU 110 far 0 90 0 - 8.0-32.7 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 3 assignments used, quality = 1.00: * HG3 GLU 110 + HB2 GLU 110 OK 100 100 100 100 2.8-3.0 3073=100, 1.8/3066=72...(14) HG2 PRO 35 - HB2 GLU 110 far 0 77 0 - 6.0-30.7 HG2 GLN 27 - HB2 GLU 110 far 0 91 0 - 9.7-30.3 Violated in 18 structures by 0.11 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 1.9-4.6 4.7=100 H LEU 109 - HB2 GLU 110 far 15 99 15 - 4.5-7.7 Violated in 0 structures by 0.00 A. Peak 3057 from cnoeabs.peaks (8.36, 1.83, 29.77 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.1-3.6 3.6=98, 7364/1.8=59...(12) H GLN 89 - HB3 GLN 86 far 0 72 0 - 4.6-6.5 Violated in 1 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 2.3-3.0 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 0 99 0 - 4.9-31.1 HB2 LEU 17 - HB3 GLU 110 far 0 73 0 - 5.6-34.0 HB2 GLN 89 - HB3 GLN 86 far 0 72 0 - 8.3-9.8 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 5 assignments used, quality = 1.00: * HG2 GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 PRO 35 - HB3 GLU 110 far 0 94 0 - 5.7-29.6 HG12 ILE 90 - HB3 GLN 86 far 0 75 0 - 6.2-10.8 HB3 GLU 54 - HB3 GLU 110 far 0 90 0 - 9.2-32.5 HB3 GLU 94 - HB3 GLN 86 far 0 95 0 - 9.8-12.9 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 3 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 - 5.9-30.9 HG2 GLN 27 - HB3 GLU 110 far 0 91 0 - 9.0-29.1 Violated in 5 structures by 0.01 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=88, 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 2.1-3.6 3047=100, 3048/1.8=78...(15) Violated in 4 structures by 0.03 A. Peak 3066 from cnoeabs.peaks (1.89, 2.17, 36.11 ppm; 2.58 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLU 110 + HG2 GLU 110 OK 99 100 100 99 2.2-2.7 3054=63, 3073/1.8=57...(15) HG3 PRO 35 - HG2 GLU 110 far 0 99 0 - 5.7-32.3 HB2 LEU 17 - HG2 GLU 110 far 0 73 0 - 6.6-36.0 HB3 ARG 44 - HG2 GLU 110 far 0 100 0 - 9.8-42.4 Violated in 10 structures by 0.06 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 2.8-3.0 3.0=88, 1.8/3066=75...(15) HB2 LEU 17 - HG2 GLU 110 far 0 77 0 - 6.6-36.0 Violated in 15 structures by 0.06 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 - 5.6-32.0 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 2.4-4.5 7367=94, 2.9/3048=79...(9) Violated in 4 structures by 0.08 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 2.0-3.2 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 2.8-3.0 3055=96, 3066/1.8=71...(15) HG3 PRO 35 - HG3 GLU 110 far 0 99 0 - 5.3-31.2 HB2 LEU 17 - HG3 GLU 110 far 0 73 0 - 7.0-34.5 Violated in 20 structures by 0.15 A. Peak 3074 from cnoeabs.peaks (1.83, 2.09, 36.11 ppm; 2.98 A): 1 out of 2 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 - 7.0-34.5 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 - 4.8-29.6 HB3 GLU 54 - HG3 GLU 110 far 0 90 0 - 9.6-33.6 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 - 7.8-13.8 HD2 ARG 44 - HA GLN 19 far 0 69 0 - 8.4-13.9 Violated in 20 structures by 6.94 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 6 assignments used, quality = 0.00: HA THR 5 - HB3 HIS 7 far 0 73 0 - 5.9-7.8 HA THR 5 - HB2 HIS 7 far 0 78 0 - 7.3-9.1 HA LYS 31 - HB2 HIS 7 far 0 59 0 - 7.8-12.0 HA ALA 3 - HB3 HIS 7 far 0 72 0 - 8.9-14.2 HA LYS 31 - HB3 HIS 7 far 0 54 0 - 9.4-13.1 HA ALA 3 - HB2 HIS 7 far 0 78 0 - 9.5-15.6 Violated in 20 structures by 3.73 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 1 assignment used, quality = 0.00: HB2 TRP 60 - HB3 HIS 7 far 0 69 0 - 10.0-14.4 Violated in 20 structures by 9.90 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 2.8-2.9 2.9=100 HE21 GLN 19 - HA LYS 84 far 0 82 0 - 7.4-12.4 QD PHE 79 - HA LYS 84 far 0 81 0 - 8.6-9.8 HE3 TRP 16 - HA LYS 84 far 0 90 0 - 8.9-12.6 HD21 ASN 20 - HA LYS 84 far 0 87 0 - 9.8-14.2 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 1 assignment used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 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 5 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 83 + HA LYS 84 OK 37 59 75 84 4.1-4.9 10558/2.9=27, ~10592=17...(19) HD3 LYS 88 - HA LYS 84 far 0 100 0 - 7.4-9.8 HD2 LYS 88 - HA LYS 84 far 0 100 0 - 7.4-10.2 HG2 PRO 43 - HA LYS 84 far 0 61 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (1.21, 3.81, 57.36 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-3.9 4.0=71, 1.8/3210=43...(21) HD2 LYS 84 + HA LYS 84 OK 84 100 85 98 2.1-4.8 3239=41, 3.0/3294=38...(19) HB2 LEU 83 - HA LYS 84 poor 18 73 25 - 4.1-4.9 HG2 LYS 88 - HA LYS 84 far 0 99 0 - 6.5-9.5 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, 1.8/3209=37...(23) HD3 LYS 84 + HA LYS 84 OK 73 100 75 98 2.0-4.6 3250=40, 3.0/3294=36...(18) HB2 LYS 88 - HA LYS 84 far 0 96 0 - 5.9-7.5 HG LEU 83 - HA LYS 84 far 0 87 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (1.20, 3.81, 57.36 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-3.9 4.0=75, 1.8/3210=44...(21) * HD2 LYS 84 + HA LYS 84 OK 84 100 85 99 2.1-4.8 3239=43, 3.0/3294=40...(19) HB2 LEU 83 - HA LYS 84 poor 16 63 25 - 4.1-4.9 HG2 LYS 88 - HA LYS 84 far 0 100 0 - 6.5-9.5 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, 1.8/3209=37...(23) * HD3 LYS 84 + HA LYS 84 OK 73 100 75 98 2.0-4.6 3250=40, 3.0/3294=36...(18) HB2 LYS 88 - HA LYS 84 far 0 92 0 - 5.9-7.5 HG LEU 83 - HA LYS 84 far 0 92 0 - 6.1-6.5 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 2.3-5.0 1.8/3294=89, ~3295=68...(18) HB2 ASN 87 - HA LYS 84 far 0 100 0 - 6.2-7.0 HB2 ASP 82 - HA LYS 84 far 0 95 0 - 7.2-8.1 Violated in 4 structures by 0.00 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 1.9-4.6 3294=100, 3295/3.0=92...(18) HG2 GLN 81 - HA LYS 84 far 0 93 0 - 6.2-8.6 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 3.5-3.6 3.6=100 H ILE 90 - HA LYS 84 far 0 92 0 - 6.7-9.7 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 2.3-3.6 4.0=100 HE21 GLN 19 - HB2 LYS 84 far 0 82 0 - 8.0-14.1 HD21 ASN 20 - HB2 LYS 84 far 0 87 0 - 8.4-13.1 QD PHE 79 - HB2 LYS 84 far 0 81 0 - 8.6-10.6 HE3 TRP 16 - HB2 LYS 84 far 0 90 0 - 9.1-13.7 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 2 assignments used, quality = 1.00: * HA LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 80 - HB2 LYS 84 poor 17 70 25 - 5.9-8.7 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 5 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 poor 12 59 20 - 4.2-7.0 HD2 LYS 88 - HB2 LYS 84 far 0 100 0 - 8.7-12.0 HD3 LYS 88 - HB2 LYS 84 far 0 100 0 - 8.9-11.5 HG2 PRO 43 - HB2 LYS 84 far 0 61 0 - 9.1-12.8 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 2.1-2.8 4.0=96, 7452/1.8=44...(19) H GLU 54 - HB3 LYS 58 far 0 40 0 - 7.9-9.4 QD PHE 79 - HB3 LYS 84 far 0 81 0 - 8.2-9.4 HE3 TRP 16 - HB3 LYS 84 far 0 90 0 - 9.3-13.1 HE21 GLN 19 - HB3 LYS 84 far 0 82 0 - 9.3-14.0 HD21 ASN 20 - HB3 LYS 84 far 0 87 0 - 9.4-13.4 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 2.5-3.0 3.0=100 HA TRP 80 - HB3 LYS 84 far 0 70 0 - 6.0-7.7 HB2 PHE 79 - HB3 LYS 84 far 0 96 0 - 9.1-11.2 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 - 6.4-12.8 QG2 VAL 6 - HB3 LYS 58 far 0 49 0 - 6.8-12.3 QD1 LEU 51 - HB3 LYS 58 far 0 41 0 - 7.4-11.3 QG2 VAL 25 - HB3 LYS 58 far 0 47 0 - 8.6-10.3 QD1 ILE 67 - HB3 LYS 58 far 0 25 0 - 9.7-11.7 QD1 LEU 17 - HB3 LYS 84 far 0 100 0 - 9.8-13.0 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): 2 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 2.4-4.2 3.8=100 HB2 LEU 83 - HB3 LYS 84 poor 15 73 20 - 4.4-6.7 HG2 LYS 88 - HB3 LYS 84 far 0 99 0 - 8.1-11.0 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 6 assignments used, quality = 1.00: * HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-4.2 3.8=100 HD3 LYS 58 + HB3 LYS 58 OK 45 45 100 100 2.3-2.7 3.6=100 HG LEU 83 + HB3 LYS 84 OK 38 87 50 87 5.8-7.0 10592/4.0=61, ~10554=28...(9) QB ALA 3 - HB3 LYS 58 far 0 47 0 - 6.8-21.7 HB2 LYS 88 - HB3 LYS 84 far 0 96 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (1.20, 1.52, 30.09 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-4.2 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 poor 20 63 35 88 4.4-6.7 4.2/3227=68, ~10554=27...(9) HG2 LYS 88 - HB3 LYS 84 far 0 100 0 - 8.1-11.0 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 6 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-4.2 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 58 + HB3 LYS 58 OK 47 47 100 100 2.3-2.7 3.6=100 HG LEU 83 + HB3 LYS 84 OK 41 92 50 89 5.8-7.0 10592/4.0=65, ~10554=28...(9) QB ALA 3 - HB3 LYS 58 far 0 45 0 - 6.8-21.7 HB2 LYS 88 - HB3 LYS 84 far 0 92 0 - 7.2-9.3 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 2.1-4.2 5.0=100 HG2 GLN 81 + HB3 LYS 84 OK 84 93 100 90 4.1-5.9 3.7/11173=89, ~10042=7 HD2 ARG 66 - HB3 LYS 58 far 0 49 0 - 7.1-10.3 HB2 PHE 10 - HB3 LYS 58 far 0 39 0 - 9.3-11.0 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 2.4-4.0 4.7=100 H ILE 90 - HB3 LYS 84 far 0 92 0 - 8.8-11.4 H GLU 63 - HB3 LYS 58 far 0 33 0 - 9.2-10.4 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 7 assignments used, quality = 1.00: * HA LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.9 4.0=77, 3210/1.8=45...(21) HA LYS 84 + HD2 LYS 84 OK 80 95 85 99 2.1-4.8 3211=46, 3294/3.0=41...(19) HA TRP 80 - HD2 LYS 84 far 0 62 0 - 5.4-9.6 HA TRP 80 - HG2 LYS 84 far 0 70 0 - 5.7-9.3 HB3 TRP 16 - HD2 LYS 84 far 0 74 0 - 9.2-15.2 HB2 PHE 79 - HG2 LYS 84 far 0 96 0 - 9.5-13.3 HB2 PHE 79 - HD2 LYS 84 far 0 88 0 - 9.7-14.3 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 7 assignments used, quality = 1.00: * HB2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 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 - 8.3-11.0 QD2 LEU 17 - HD2 LYS 84 far 0 94 0 - 8.4-11.9 QD1 LEU 17 - HG2 LYS 84 far 0 100 0 - 9.2-12.6 QD2 LEU 17 - HG2 LYS 84 far 0 100 0 - 9.3-12.9 QG2 ILE 23 - HD2 LYS 84 far 0 60 0 - 9.8-13.2 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 10 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 2.4-4.2 3.8=100 HB3 LEU 83 - HD2 LYS 84 poor 18 52 35 - 3.4-8.3 HB3 LEU 83 - HG2 LYS 84 poor 15 59 25 - 3.9-8.1 HG2 PRO 43 - HD2 LYS 84 far 0 54 0 - 6.9-12.7 HG2 PRO 43 - HG2 LYS 84 far 0 61 0 - 8.1-11.3 HD3 LYS 88 - HD2 LYS 84 far 0 95 0 - 8.2-13.5 HD3 LYS 88 - HG2 LYS 84 far 0 100 0 - 8.8-13.1 HD2 LYS 88 - HD2 LYS 84 far 0 95 0 - 8.9-13.8 HD2 LYS 88 - HG2 LYS 84 far 0 100 0 - 8.9-12.9 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, 3.0/3299=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 2.2-3.0 2.9=83, 3300/3.0=13...(13) HG LEU 83 - HG2 LYS 84 far 0 87 0 - 5.4-9.0 HG LEU 83 - HD2 LYS 84 far 0 78 0 - 5.5-9.5 HB2 LYS 88 - HG2 LYS 84 far 0 96 0 - 7.1-10.7 HB2 LYS 88 - HD2 LYS 84 far 0 88 0 - 7.5-10.7 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, 3.0/3299=19...(13) HG3 LYS 84 + HD2 LYS 84 OK 89 95 100 94 2.2-3.0 2.9=83, 3300/3.0=13...(13) HG LEU 83 - HG2 LYS 84 far 0 92 0 - 5.4-9.0 HG LEU 83 - HD2 LYS 84 far 0 84 0 - 5.5-9.5 HB2 LYS 88 - HG2 LYS 84 far 0 92 0 - 7.1-10.7 HB2 LYS 88 - HD2 LYS 84 far 0 84 0 - 7.5-10.7 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 2.3-4.2 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 - 6.7-9.4 HB2 ASP 82 - HD2 LYS 84 far 0 87 0 - 7.3-10.4 HB2 ASN 87 - HG2 LYS 84 far 0 100 0 - 8.0-10.4 HB2 ASN 87 - HD2 LYS 84 far 0 95 0 - 8.2-11.5 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 2.1-3.9 3.8=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 HG2 GLN 81 - HG2 LYS 84 far 14 93 15 - 4.0-8.0 HG2 GLN 81 - HD2 LYS 84 far 13 85 15 - 3.2-8.3 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 1.9-4.7 5.1=100 H LYS 84 + HD3 LYS 84 OK 95 95 100 100 1.9-5.9 6.2=92, 3227/3.8=91...(23) HE21 GLN 19 - HD3 LYS 84 far 11 74 15 - 5.8-13.0 HD21 ASN 20 - HD3 LYS 84 far 0 79 0 - 7.0-12.3 HE21 GLN 19 - HG3 LYS 84 far 0 82 0 - 7.5-13.5 HE3 TRP 16 - HD3 LYS 84 far 0 81 0 - 7.6-13.6 QD PHE 79 - HG3 LYS 84 far 0 81 0 - 7.6-11.1 QD PHE 79 - HD3 LYS 84 far 0 72 0 - 7.7-11.8 HE3 TRP 16 - HG3 LYS 84 far 0 90 0 - 8.1-14.2 HD21 ASN 20 - HG3 LYS 84 far 0 87 0 - 8.1-12.3 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 7 assignments used, quality = 1.00: * HA LYS 84 + HG3 LYS 84 OK 99 100 100 99 2.2-3.8 4.0=76, 3209/1.8=41...(24) HA LYS 84 + HD3 LYS 84 OK 89 95 95 99 2.0-4.6 3212=43, 3294/3.0=41...(18) HA TRP 80 - HG3 LYS 84 far 0 70 0 - 4.9-9.2 HA TRP 80 - HD3 LYS 84 far 0 62 0 - 5.3-9.7 HB2 PHE 79 - HG3 LYS 84 far 0 96 0 - 8.7-13.4 HB2 PHE 79 - HD3 LYS 84 far 0 88 0 - 9.4-14.1 HB3 TRP 16 - HD3 LYS 84 far 0 74 0 - 9.9-15.9 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 2.2-3.0 3.0=100 HB2 LYS 84 + HD3 LYS 84 OK 79 95 85 98 2.0-4.1 3.8=52, 3295/3.0=43...(31) QD2 LEU 17 - HD3 LYS 84 far 0 95 0 - 7.7-13.1 QD1 LEU 17 - HD3 LYS 84 far 0 95 0 - 8.6-12.1 QD1 LEU 17 - HG3 LYS 84 far 0 100 0 - 8.8-13.0 QD2 LEU 17 - HG3 LYS 84 far 0 100 0 - 9.4-13.6 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 2.2-2.9 3.0=100 HB3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.3-4.2 3.8=100 HB3 LEU 83 - HD3 LYS 84 poor 16 52 30 - 3.6-9.1 HB3 LEU 83 - HG3 LYS 84 poor 10 59 35 46 3.4-7.1 10558/5.1=21...(9) HG2 PRO 43 - HD3 LYS 84 far 0 54 0 - 6.3-13.3 HD3 LYS 88 - HG3 LYS 84 far 0 100 0 - 7.8-12.0 HG2 PRO 43 - HG3 LYS 84 far 0 61 0 - 7.9-12.7 HD2 LYS 88 - HG3 LYS 84 far 0 100 0 - 8.2-12.3 HD2 LYS 88 - HD3 LYS 84 far 0 95 0 - 8.4-14.1 HD3 LYS 88 - HD3 LYS 84 far 0 95 0 - 8.7-14.1 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 2.2-3.0 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, 3299/3.0=20...(15) HB2 LEU 83 - HG3 LYS 84 far 0 73 0 - 4.2-8.2 HB2 LEU 83 - HD3 LYS 84 far 0 65 0 - 4.9-8.6 HG2 LYS 88 - HG3 LYS 84 far 0 99 0 - 8.1-12.5 HG2 LYS 88 - HD3 LYS 84 far 0 93 0 - 8.4-13.4 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 2.2-3.0 2.9=93, 3.0/3300=14...(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, 3299/3.0=21...(15) HB2 LEU 83 - HG3 LYS 84 far 0 63 0 - 4.2-8.2 HB2 LEU 83 - HD3 LYS 84 far 0 56 0 - 4.9-8.6 HG2 LYS 88 - HG3 LYS 84 far 0 100 0 - 8.1-12.5 HG2 LYS 88 - HD3 LYS 84 far 0 95 0 - 8.4-13.4 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 - HD3 LYS 84 far 0 87 0 - 5.9-10.4 HB2 ASP 82 - HG3 LYS 84 far 0 95 0 - 5.9-9.4 HB2 ASN 87 - HD3 LYS 84 far 0 95 0 - 7.3-11.0 HB2 ASN 87 - HG3 LYS 84 far 0 100 0 - 7.5-10.4 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 2.5-3.9 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 poor 19 93 20 - 2.5-7.6 HG2 GLN 81 - HD3 LYS 84 far 9 85 10 - 3.6-8.3 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 7 assignments used, quality = 1.00: HA LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.2-3.9 4.0=91, 3210/1.8=49...(21) * HA LYS 84 + HD2 LYS 84 OK 94 100 95 99 2.1-4.8 3294/3.0=46, 3211=46...(19) HA TRP 80 - HD2 LYS 84 far 0 70 0 - 5.4-9.6 HA TRP 80 - HG2 LYS 84 far 0 62 0 - 5.7-9.3 HB3 TRP 16 - HD2 LYS 84 far 0 82 0 - 9.2-15.2 HB2 PHE 79 - HG2 LYS 84 far 0 88 0 - 9.5-13.3 HB2 PHE 79 - HD2 LYS 84 far 0 96 0 - 9.7-14.3 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 7 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 2.2-3.0 3.0=100 QD1 LEU 17 - HD2 LYS 84 far 0 100 0 - 8.3-11.0 QD2 LEU 17 - HD2 LYS 84 far 0 100 0 - 8.4-11.9 QD1 LEU 17 - HG2 LYS 84 far 0 95 0 - 9.2-12.6 QD2 LEU 17 - HG2 LYS 84 far 0 94 0 - 9.3-12.9 QG2 ILE 23 - HD2 LYS 84 far 0 68 0 - 9.8-13.2 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 10 assignments used, quality = 1.00: * HB3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.4-4.2 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 18 52 35 - 3.9-8.1 HB3 LEU 83 - HD2 LYS 84 poor 7 59 35 34 3.4-8.3 10558/6.2=20...(4) HG2 PRO 43 - HD2 LYS 84 far 0 61 0 - 6.9-12.7 HG2 PRO 43 - HG2 LYS 84 far 0 54 0 - 8.1-11.3 HD3 LYS 88 - HD2 LYS 84 far 0 100 0 - 8.2-13.5 HD3 LYS 88 - HG2 LYS 84 far 0 95 0 - 8.8-13.1 HD2 LYS 88 - HD2 LYS 84 far 0 100 0 - 8.9-13.8 HD2 LYS 88 - HG2 LYS 84 far 0 95 0 - 8.9-12.9 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 2.2-3.0 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, 3.0/3299=22...(13) HG LEU 83 - HG2 LYS 84 far 0 78 0 - 5.4-9.0 HG LEU 83 - HD2 LYS 84 far 0 87 0 - 5.5-9.5 HB2 LYS 88 - HG2 LYS 84 far 0 88 0 - 7.1-10.7 HB2 LYS 88 - HD2 LYS 84 far 0 96 0 - 7.5-10.7 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 2.2-3.0 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, 3.0/3299=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 - 5.4-9.0 HG LEU 83 - HD2 LYS 84 far 0 92 0 - 5.5-9.5 HB2 LYS 88 - HG2 LYS 84 far 0 84 0 - 7.1-10.7 HB2 LYS 88 - HD2 LYS 84 far 0 92 0 - 7.5-10.7 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 1.9-5.9 6.2=92, 3227/3.8=91...(23) H LYS 84 + HG3 LYS 84 OK 95 95 100 100 1.9-4.7 5.1=100 HE21 GLN 19 - HD3 LYS 84 far 12 82 15 - 5.8-13.0 HD21 ASN 20 - HD3 LYS 84 far 0 87 0 - 7.0-12.3 HE21 GLN 19 - HG3 LYS 84 far 0 74 0 - 7.5-13.5 HE3 TRP 16 - HD3 LYS 84 far 0 90 0 - 7.6-13.6 QD PHE 79 - HG3 LYS 84 far 0 72 0 - 7.6-11.1 QD PHE 79 - HD3 LYS 84 far 0 81 0 - 7.7-11.8 HE3 TRP 16 - HG3 LYS 84 far 0 81 0 - 8.1-14.2 HD21 ASN 20 - HG3 LYS 84 far 0 79 0 - 8.1-12.3 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 7 assignments used, quality = 1.00: * HA LYS 84 + HD3 LYS 84 OK 99 100 100 99 2.0-4.6 3294/3.0=43, 3212=43...(18) HA LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-3.8 4.0=84, 3209/1.8=43...(24) HA TRP 80 - HG3 LYS 84 far 0 62 0 - 4.9-9.2 HA TRP 80 - HD3 LYS 84 far 0 70 0 - 5.3-9.7 HB2 PHE 79 - HG3 LYS 84 far 0 88 0 - 8.7-13.4 HB2 PHE 79 - HD3 LYS 84 far 0 96 0 - 9.4-14.1 HB3 TRP 16 - HD3 LYS 84 far 0 82 0 - 9.9-15.9 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 2.0-4.1 3.8=100 HB2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 QD2 LEU 17 - HD3 LYS 84 far 0 100 0 - 7.7-13.1 QD1 LEU 17 - HD3 LYS 84 far 0 100 0 - 8.6-12.1 QD1 LEU 17 - HG3 LYS 84 far 0 95 0 - 8.8-13.0 QD2 LEU 17 - HG3 LYS 84 far 0 95 0 - 9.4-13.6 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 2.3-4.2 3.8=100 HB3 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-2.9 3.0=100 HB3 LEU 83 - HG3 LYS 84 poor 18 52 35 - 3.4-7.1 HB3 LEU 83 - HD3 LYS 84 poor 18 59 30 - 3.6-9.1 HG2 PRO 43 - HD3 LYS 84 far 0 61 0 - 6.3-13.3 HD3 LYS 88 - HG3 LYS 84 far 0 95 0 - 7.8-12.0 HG2 PRO 43 - HG3 LYS 84 far 0 54 0 - 7.9-12.7 HD2 LYS 88 - HG3 LYS 84 far 0 95 0 - 8.2-12.3 HD2 LYS 88 - HD3 LYS 84 far 0 100 0 - 8.4-14.1 HD3 LYS 88 - HD3 LYS 84 far 0 100 0 - 8.7-14.1 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 2.2-3.0 2.9=100 HB2 LEU 83 - HG3 LYS 84 far 0 65 0 - 4.2-8.2 HB2 LEU 83 - HD3 LYS 84 far 0 73 0 - 4.9-8.6 HG2 LYS 88 - HG3 LYS 84 far 0 93 0 - 8.1-12.5 HG2 LYS 88 - HD3 LYS 84 far 0 99 0 - 8.4-13.4 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 2.2-3.0 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 far 0 56 0 - 4.2-8.2 HB2 LEU 83 - HD3 LYS 84 far 0 63 0 - 4.9-8.6 HG2 LYS 88 - HG3 LYS 84 far 0 95 0 - 8.1-12.5 HG2 LYS 88 - HD3 LYS 84 far 0 100 0 - 8.4-13.4 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 - HD3 LYS 84 far 0 95 0 - 5.9-10.4 HB2 ASP 82 - HG3 LYS 84 far 0 87 0 - 5.9-9.4 HB2 ASN 87 - HD3 LYS 84 far 0 100 0 - 7.3-11.0 HB2 ASN 87 - HG3 LYS 84 far 0 95 0 - 7.5-10.4 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 2.5-3.9 3.8=100 HG2 GLN 81 - HG3 LYS 84 poor 17 85 20 - 2.5-7.6 HG2 GLN 81 - HD3 LYS 84 far 9 93 10 - 3.6-8.3 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 2.3-5.0 3213=100, 3294/1.8=100...(18) HA TRP 80 - HE2 LYS 84 far 7 70 10 - 4.7-9.7 HB2 PHE 79 - HE2 LYS 84 far 0 96 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (0.84, 2.69, 41.89 ppm; 4.47 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.1-4.8 5.0=70, ~3296=62...(27) QG2 VAL 25 + HB3 PHE 10 OK 54 54 100 100 4.0-4.3 8723/2.5=74, ~8154=70...(14) QD1 LEU 51 - HB3 PHE 10 far 7 48 15 - 5.2-8.6 QG2 ILE 11 - HB3 PHE 10 far 3 52 5 - 5.4-5.6 QD1 LEU 12 - HB3 PHE 10 far 0 55 0 - 6.5-6.9 QD2 LEU 17 - HE2 LYS 84 far 0 100 0 - 6.8-12.8 QG1 VAL 103 - HB3 PHE 10 far 0 33 0 - 6.9-10.2 QG2 VAL 6 - HB3 PHE 10 far 0 56 0 - 7.2-10.4 QD1 LEU 17 - HE2 LYS 84 far 0 100 0 - 8.1-12.4 QG1 VAL 6 - HB3 PHE 10 far 0 56 0 - 8.5-12.7 QD1 ILE 67 - HB3 PHE 10 far 0 29 0 - 9.0-10.3 QG2 VAL 102 - HB3 PHE 10 far 0 56 0 - 9.4-10.2 QG2 ILE 23 - HE2 LYS 84 far 0 68 0 - 10.0-13.1 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 9 assignments used, quality = 1.00: * HB3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.7-5.1 5.0=100 HB3 LEU 83 - HE2 LYS 84 poor 15 59 25 - 2.1-8.1 HG2 PRO 43 - HE2 LYS 84 far 3 61 5 - 5.9-11.7 HD3 LYS 88 - HE2 LYS 84 far 0 100 0 - 7.6-13.3 HD2 LYS 88 - HE2 LYS 84 far 0 100 0 - 7.6-14.4 QB ALA 73 - HB3 PHE 10 far 0 55 0 - 8.0-9.2 HB3 LEU 51 - HB3 PHE 10 far 0 32 0 - 8.4-10.8 HG LEU 12 - HB3 PHE 10 far 0 54 0 - 8.6-9.0 HB3 LYS 58 - HB3 PHE 10 far 0 31 0 - 8.7-10.2 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 5 assignments used, quality = 1.00: * HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-4.2 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 - 3.5-9.1 HB2 LEU 12 - HB3 PHE 10 far 0 42 0 - 6.3-6.5 HG2 LYS 88 - HE2 LYS 84 far 0 99 0 - 8.4-13.7 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 4 87 5 - 4.2-9.5 HB2 LYS 88 - HE2 LYS 84 far 0 96 0 - 5.4-12.1 HD3 LYS 58 - HB3 PHE 10 far 0 51 0 - 7.1-9.4 QB ALA 64 - HB3 PHE 10 far 0 56 0 - 8.7-9.4 HG LEU 17 - HE2 LYS 84 far 0 99 0 - 9.5-15.6 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 5 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 2.3-4.2 3.8=100 HB2 LEU 83 - HE2 LYS 84 far 3 63 5 - 3.5-9.1 HB2 LEU 12 - HB3 PHE 10 far 0 47 0 - 6.3-6.5 HG2 LYS 88 - HE2 LYS 84 far 0 100 0 - 8.4-13.7 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 5 92 5 - 4.2-9.5 HB2 LYS 88 - HE2 LYS 84 far 0 92 0 - 5.4-12.1 HD3 LYS 58 - HB3 PHE 10 far 0 54 0 - 7.1-9.4 QB ALA 64 - HB3 PHE 10 far 0 56 0 - 8.7-9.4 HG LEU 17 - HE2 LYS 84 far 0 98 0 - 9.5-15.6 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 0 93 0 - 4.8-8.6 HD2 ARG 66 - HB3 PHE 10 far 0 56 0 - 8.8-10.6 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 3.1-5.5 4.0/3295=87, 2.9/3294=83...(18) H VAL 69 + HB2 PHE 10 OK 59 61 100 97 4.2-5.4 4.0/8453=84, 4.0/9806=72...(4) HE21 GLN 19 - HE3 LYS 84 far 4 82 5 - 5.9-13.7 HD21 ASN 20 - HE3 LYS 84 far 0 87 0 - 6.9-10.1 H GLU 54 - HE3 LYS 52 far 0 88 0 - 7.3-8.7 H LEU 51 - HE3 LYS 52 far 0 61 0 - 7.4-8.5 HE3 TRP 16 - HE3 LYS 84 far 0 90 0 - 8.3-13.9 QD PHE 79 - HE3 LYS 84 far 0 81 0 - 9.0-11.5 H VAL 69 - HE3 LYS 52 far 0 83 0 - 9.2-11.8 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 3 assignments used, quality = 1.00: * HA LYS 84 + HE3 LYS 84 OK 100 100 100 100 1.9-4.6 3.0/3295=85, 3214=81...(18) HA TRP 80 - HE3 LYS 84 far 0 70 0 - 6.5-8.9 HB2 PHE 79 - HE3 LYS 84 far 0 96 0 - 9.8-13.5 Violated in 3 structures by 0.01 A. Peak 3295 from cnoeabs.peaks (0.84, 2.80, 41.89 ppm; 3.27 A): 1 out of 17 assignments used, quality = 0.97: * HB2 LYS 84 + HE3 LYS 84 OK 97 100 100 97 2.0-3.8 1.8/3296=46, 3.0/3294=32...(26) QD1 ILE 67 - HE3 LYS 52 far 0 61 0 - 4.5-6.2 QG2 VAL 25 - HB2 PHE 10 far 0 77 0 - 4.7-4.9 QG2 ILE 11 - HB2 PHE 10 far 0 74 0 - 5.3-5.7 QD1 LEU 51 - HB2 PHE 10 far 0 69 0 - 5.9-9.3 QD1 LEU 51 - HE3 LYS 52 far 0 91 0 - 6.1-8.8 QD1 LEU 12 - HB2 PHE 10 far 0 77 0 - 6.9-7.4 QG2 VAL 6 - HB2 PHE 10 far 0 79 0 - 6.9-10.2 QG1 VAL 103 - HB2 PHE 10 far 0 49 0 - 7.3-10.7 QG1 VAL 6 - HB2 PHE 10 far 0 79 0 - 7.8-12.6 QD2 LEU 17 - HE3 LYS 84 far 0 100 0 - 7.9-13.0 QG2 VAL 25 - HE3 LYS 52 far 0 98 0 - 8.0-9.8 QD1 ILE 67 - HB2 PHE 10 far 0 43 0 - 8.3-9.6 QD1 LEU 17 - HE3 LYS 84 far 0 100 0 - 8.6-13.1 QD1 LEU 12 - HE3 LYS 52 far 0 98 0 - 8.6-11.0 QG2 VAL 102 - HB2 PHE 10 far 0 79 0 - 9.1-10.2 QG2 ILE 23 - HE3 LYS 84 far 0 68 0 - 10.0-12.6 Violated in 5 structures by 0.04 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 2.1-4.2 1.8/3295=95, 5.0=57...(25) HB3 LEU 83 - HE3 LYS 84 far 6 59 10 - 3.5-8.3 HG2 PRO 43 - HE3 LYS 84 far 0 61 0 - 6.1-11.5 HB3 LEU 51 - HE3 LYS 52 far 0 67 0 - 6.1-9.5 QB ALA 73 - HE3 LYS 52 far 0 98 0 - 6.5-9.2 QB ALA 73 - HB2 PHE 10 far 0 78 0 - 8.1-9.3 HD2 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.4-13.2 HD3 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.6-12.9 HB3 LEU 51 - HB2 PHE 10 far 0 48 0 - 8.9-11.4 HG LEU 12 - HB2 PHE 10 far 0 76 0 - 9.1-9.5 HB3 LYS 58 - HB2 PHE 10 far 0 46 0 - 9.3-11.0 Violated in 2 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 2.3-3.0 3.0=100 * HG2 LYS 84 + HE3 LYS 84 OK 95 100 100 95 2.1-3.9 3.8=52, 3.0/3295=44...(17) HD2 LYS 52 + HE3 LYS 52 OK 59 59 100 100 2.4-3.0 3.0=100 HB2 LEU 83 - HE3 LYS 84 far 0 73 0 - 4.4-8.9 HB2 LEU 12 - HB2 PHE 10 far 0 61 0 - 6.4-6.8 HG2 LYS 88 - HE3 LYS 84 far 0 99 0 - 8.9-13.0 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 7 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 2.5-3.9 3.8=68, 3.0/3295=53...(15) HB3 LYS 52 + HE3 LYS 52 OK 78 89 90 97 2.8-4.5 1.8/1585=39, 2.9/1588=35...(14) HG LEU 83 - HE3 LYS 84 far 0 87 0 - 5.8-9.2 HB2 LYS 88 - HE3 LYS 84 far 0 96 0 - 6.1-11.8 QB ALA 64 - HB2 PHE 10 far 0 79 0 - 7.3-8.2 HD3 LYS 58 - HB2 PHE 10 far 0 73 0 - 8.1-10.5 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 2.3-3.0 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 95 100 100 95 2.1-3.9 3.8=51, 3.0/3295=43...(17) HB2 LEU 83 - HE3 LYS 84 far 0 63 0 - 4.4-8.9 HB2 LEU 12 - HB2 PHE 10 far 0 67 0 - 6.4-6.8 HG2 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.9-13.0 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 7 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 2.5-3.9 3.8=68, 3.0/3295=53...(15) HB3 LYS 52 + HE3 LYS 52 OK 73 84 90 97 2.8-4.5 1.8/1585=39, 2.9/1588=35...(14) HG LEU 83 - HE3 LYS 84 far 0 92 0 - 5.8-9.2 HB2 LYS 88 - HE3 LYS 84 far 0 92 0 - 6.1-11.8 QB ALA 64 - HB2 PHE 10 far 0 79 0 - 7.3-8.2 HD3 LYS 58 - HB2 PHE 10 far 0 76 0 - 8.1-10.5 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 - 8.0-10.1 HB2 ASN 87 - HE3 LYS 84 far 0 100 0 - 8.2-11.1 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 2.3-3.0 3.0=100 HE2 LYS 88 - HA ASN 85 far 0 92 0 - 8.1-11.4 HE3 LYS 88 - HA ASN 85 far 0 96 0 - 8.9-11.4 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 2.3-3.0 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 4.0-4.5 4.4=100 Violated in 1 structures by 0.00 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 3.3-3.6 3.6=100 HD22 ASN 87 - HA ASN 85 far 0 99 0 - 5.4-7.0 H LEU 83 - HA ASN 85 far 0 65 0 - 7.1-7.5 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 2.2-3.7 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 3 assignments used, quality = 1.00: * HA ASN 85 + HB2 ASN 85 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 78 + HB3 ASN 78 OK 65 65 100 100 2.6-3.0 3.0=100 HA ASN 78 - HB2 ASN 85 far 0 90 0 - 8.7-12.2 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 2 assignments used, quality = 1.00: * HB3 ASN 85 + HB2 ASN 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TRP 42 - HB3 ASN 78 far 0 69 0 - 9.9-12.6 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 2.6-4.0 3.5=100 HD21 ASN 85 - HB3 ASN 78 far 0 79 0 - 8.2-12.4 HZ3 TRP 80 - HB2 ASN 85 far 0 100 0 - 8.4-12.3 HZ3 TRP 80 - HB3 ASN 78 far 0 78 0 - 8.8-12.1 HZ PHE 79 - HB3 ASN 78 far 0 42 0 - 9.5-11.4 HZ PHE 79 - HB2 ASN 85 far 0 61 0 - 9.8-13.5 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 2.1-3.6 3.5=100 H VAL 76 - HB3 ASN 78 far 0 49 0 - 4.8-6.6 HD22 ASN 85 - HB3 ASN 78 far 0 79 0 - 8.2-11.3 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 2.4-4.3 7493=69, 7494/1.8=63...(8) HD21 ASN 78 + HB3 ASN 78 OK 79 79 100 100 2.1-3.1 3.5=100 H GLU 75 - HB3 ASN 78 far 3 58 5 - 4.6-6.4 H LEU 83 - HB2 ASN 85 far 0 65 0 - 5.5-7.8 HD22 ASN 87 - HB2 ASN 85 far 0 99 0 - 7.1-9.1 H LEU 83 - HB3 ASN 78 far 0 45 0 - 7.8-9.7 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 2.5-3.7 4.0=100 H ALA 45 - HB3 ASP 46 far 0 42 0 - 5.7-7.1 H ILE 23 - HB3 ASP 46 far 0 39 0 - 9.6-11.3 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 2 assignments used, quality = 1.00: * HA ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 78 - HB3 ASN 85 far 0 90 0 - 9.6-12.7 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 - 8.4-11.8 HE3 LYS 88 - HB3 ASN 85 far 0 96 0 - 8.5-12.1 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 - 8.5-12.1 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 2.9-4.3 4.4=100 H GLN 49 + HB3 ASP 46 OK 61 68 100 90 2.6-4.7 9367/9373=49...(5) H LEU 83 - HB3 ASN 85 far 0 65 0 - 6.1-8.0 HD22 ASN 87 - HB3 ASN 85 far 0 99 0 - 6.7-9.2 H ARG 44 - HB3 ASP 46 far 0 42 0 - 8.0-9.7 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 - 4.9-6.8 H LEU 83 - HA GLN 86 far 0 65 0 - 6.9-7.5 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 2.3-3.0 3.0=89, 3.0/3330=39...(18) HG2 GLN 86 + HA GLN 86 OK 90 92 100 98 2.3-2.8 3353=58, 1.8/3330=55...(18) HG2 GLN 89 - HA GLN 86 far 0 93 0 - 7.4-10.2 HG3 GLN 89 - HA GLN 86 far 0 79 0 - 7.7-11.3 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 2.5-3.0 3.0=100 HB2 GLN 89 - HA GLN 86 far 0 82 0 - 10.0-11.5 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 2.3-2.8 3353=58, 1.8/3330=52...(18) HB2 GLN 86 + HA GLN 86 OK 91 92 100 99 2.3-3.0 3.0=82, 3.0/3330=37...(18) HG2 GLN 89 - HA GLN 86 far 0 59 0 - 7.4-10.2 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 3.2-3.6 3362=88, 1.8/3353=68...(17) HG3 GLN 81 - HA GLN 86 far 0 99 0 - 9.0-12.8 Violated in 17 structures by 0.14 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 3.2-3.4 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 8 assignments used, quality = 1.00: * H GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.3-3.7 7499/1.8=72, 4.0=61...(16) H GLU 75 + HB2 GLU 75 OK 63 64 100 99 2.6-2.8 4.0=62, 7063/3.0=40...(20) H GLU 75 + HB3 GLU 75 OK 62 63 100 99 3.6-3.6 4.0=62, 7063/3.0=40...(16) H LEU 83 - HB2 GLN 86 far 3 65 5 - 4.2-7.1 HD21 ASN 78 - HB3 GLU 75 far 0 84 0 - 4.4-5.8 HD21 ASN 78 - HB2 GLU 75 far 0 85 0 - 5.0-6.5 HD22 ASN 87 - HB2 GLN 86 far 0 99 0 - 6.5-7.7 H ARG 44 - HB2 GLN 19 far 0 69 0 - 7.8-11.1 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 2 assignments used, quality = 1.00: * HA GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 87 - HB2 GLN 86 far 0 82 0 - 5.0-6.1 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 HB VAL 76 - HB2 GLU 75 far 0 79 0 - 4.4-4.6 HB2 LEU 17 - HB2 GLN 19 far 0 82 0 - 4.4-5.9 HB VAL 76 - HB3 GLU 75 far 0 79 0 - 5.7-5.9 HB3 LEU 12 - HB2 GLU 75 far 0 57 0 - 7.2-9.1 HB3 GLU 110 - HB2 GLN 19 far 0 100 0 - 8.1-38.7 HB2 GLN 89 - HB2 GLN 19 far 0 82 0 - 8.6-13.1 HB3 LEU 12 - HB3 GLU 75 far 0 57 0 - 8.9-10.9 HB2 GLN 89 - HB2 GLN 86 far 0 82 0 - 9.5-10.8 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 2 assignments used, quality = 1.00: * HG3 GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 81 - HB2 GLN 86 far 0 99 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (6.76, 2.27, 29.86 ppm; 5.35 A): 1 out of 6 assignments used, quality = 1.00: * HE21 GLN 86 + HB2 GLN 86 OK 100 100 100 100 3.9-4.5 4.6=100 HD22 ASN 78 - HB2 GLU 75 poor 19 77 25 - 4.8-7.7 HD22 ASN 78 - HB3 GLU 75 poor 19 77 25 - 3.8-7.2 HE21 GLN 89 - HB2 GLN 19 far 0 86 0 - 7.4-16.8 HE21 GLN 89 - HB2 GLN 86 far 0 87 0 - 8.4-11.9 HE21 GLN 86 - HB3 GLU 75 far 0 85 0 - 9.3-12.7 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 1 assignment used, quality = 1.00: * H ASN 87 + HB2 GLN 86 OK 100 100 100 100 3.2-4.4 4.6=85, 7525/1.8=79...(8) Violated in 9 structures by 0.01 A. Peak 3343 from cnoeabs.peaks (7.56, 1.83, 29.86 ppm; 3.71 A): 1 out of 3 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...(15) H LEU 83 - HB3 GLN 86 far 10 65 15 - 4.4-5.9 HD22 ASN 87 - HB3 GLN 86 far 0 99 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (4.31, 1.83, 29.86 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 86 + HB3 GLN 86 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 87 - HB3 GLN 86 far 0 82 0 - 4.9-5.5 HA LYS 31 - HB3 GLU 110 far 0 99 0 - 10.0-34.1 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 2.6-3.0 3.0=91, 3353/3.0=35...(18) HG2 GLN 89 - HB3 GLN 86 far 0 93 0 - 6.1-8.7 HG3 GLN 89 - HB3 GLN 86 far 0 79 0 - 6.7-9.3 HG3 GLU 54 - HB3 GLU 110 far 0 99 0 - 8.1-35.0 HB2 GLN 19 - HB3 GLU 110 far 0 99 0 - 8.1-38.7 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 5 assignments used, quality = 1.00: * HG2 GLN 86 + HB3 GLN 86 OK 99 100 100 99 2.6-3.0 3.0=89, 3353/3.0=38...(18) 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 - 6.1-8.7 HG3 GLU 54 - HB3 GLU 110 far 0 85 0 - 8.1-35.0 HB2 GLN 19 - HB3 GLU 110 far 0 86 0 - 8.1-38.7 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 2.3-3.0 3.0=100 HB3 TYR 39 - HB3 GLU 110 far 0 99 0 - 6.7-31.3 HG3 GLN 81 - HB3 GLN 86 far 0 99 0 - 8.4-11.6 HE3 LYS 13 - HB3 GLU 110 far 0 89 0 - 8.5-25.7 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 3.2-4.0 4.6=100 H LEU 109 - HB3 GLU 110 far 7 66 10 - 4.6-7.0 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 2.7-3.5 7501/1.8=80, 3.0/3353=63...(16) H ALA 95 - HG2 GLN 96 far 0 71 0 - 5.0-6.8 HD22 ASN 87 - HG2 GLN 89 far 0 55 0 - 5.1-10.0 H GLN 86 - HG2 GLN 89 far 0 59 0 - 5.5-9.8 H LEU 83 - HG2 GLN 89 far 0 31 0 - 5.7-9.8 H LEU 83 - HG2 GLN 86 far 0 65 0 - 5.8-6.6 H ASN 68 - HG2 GLN 72 far 0 45 0 - 5.9-8.3 H GLU 75 - HG2 GLN 72 far 0 55 0 - 6.1-7.3 HD22 ASN 87 - HG2 GLN 86 far 0 99 0 - 7.3-9.0 H ALA 95 - HG2 GLN 89 far 0 46 0 - 9.8-12.7 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 2.3-2.8 3330/1.8=73, 4.1=52...(19) HA ASN 87 - HG2 GLN 89 far 6 42 15 - 3.5-7.1 HA ASN 87 - HG2 GLN 86 far 0 82 0 - 6.9-7.2 HA GLN 86 - HG2 GLN 89 far 0 59 0 - 7.4-10.2 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 9 assignments used, quality = 1.00: * HB3 GLN 86 + HG2 GLN 86 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 42 42 100 100 2.4-3.0 3.0=100 HB3 LEU 12 + HG2 GLN 72 OK 24 49 55 89 2.2-4.7 3.1/8775=22, 3.1/8076=20...(23) HB VAL 103 - HG2 GLN 96 far 0 47 0 - 5.5-11.5 HB VAL 76 - HG2 GLN 72 far 0 69 0 - 6.0-8.9 HB3 GLN 86 - HG2 GLN 89 far 0 59 0 - 6.1-8.7 HB VAL 103 - HG2 GLN 72 far 0 39 0 - 7.2-12.0 HB ILE 67 - HG2 GLN 72 far 0 63 0 - 8.0-10.4 HB2 LEU 17 - HG2 GLN 89 far 0 42 0 - 8.3-14.0 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 5 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 - 7.6-10.6 HG3 GLN 81 - HG2 GLN 86 far 0 99 0 - 8.5-11.7 HG3 GLN 81 - HG2 GLN 89 far 0 57 0 - 8.7-16.6 HE3 LYS 13 - HG2 GLN 96 far 0 74 0 - 9.4-13.9 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 - 8.9-11.2 HE21 GLN 89 - HG2 GLN 86 far 0 87 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (7.27, 2.29, 34.08 ppm; 3.64 A): 1 out of 17 assignments used, quality = 1.00: * HE22 GLN 86 + HG2 GLN 86 OK 100 100 100 100 3.4-3.5 3.5=100 QE PHE 104 - HG2 GLN 96 far 7 46 15 - 3.6-6.1 H PHE 99 - HG2 GLN 96 far 0 80 0 - 5.1-8.7 QE PHE 79 - HG2 GLN 86 far 0 70 0 - 6.2-8.7 QD PHE 99 - HG2 GLN 72 far 0 52 0 - 6.3-9.0 QD PHE 99 - HG2 GLN 96 far 0 62 0 - 6.3-10.0 HE3 TRP 80 - HG2 GLN 89 far 0 39 0 - 7.0-14.2 QE PHE 104 - HG2 GLN 72 far 0 37 0 - 7.4-10.7 HZ PHE 79 - HG2 GLN 86 far 0 88 0 - 7.6-10.3 HE22 GLN 86 - HG2 GLN 89 far 0 59 0 - 7.6-10.2 QE PHE 79 - HG2 GLN 89 far 0 34 0 - 7.7-9.9 H ASN 20 - HG2 GLN 89 far 0 28 0 - 8.1-14.7 HZ PHE 79 - HG2 GLN 89 far 0 46 0 - 8.3-11.6 QE PHE 79 - HG2 GLN 96 far 0 54 0 - 8.5-12.7 H PHE 99 - HG2 GLN 72 far 0 68 0 - 9.1-11.9 HZ PHE 79 - HG2 GLN 96 far 0 71 0 - 9.7-14.4 QE PHE 10 - HG2 GLN 72 far 0 61 0 - 9.8-11.7 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 4.7-5.1 4.9=79, 3369/1.8=77...(8) H ASN 87 - HG2 GLN 89 far 9 59 15 - 4.2-8.3 Violated in 20 structures by 0.44 A. Peak 3361 from cnoeabs.peaks (7.56, 2.50, 34.08 ppm; 3.71 A): 2 out of 7 assignments used, quality = 1.00: * H GLN 86 + HG3 GLN 86 OK 100 100 100 100 1.9-2.8 7501=100, 3352/1.8=74...(16) H LEU 83 + HG3 GLN 86 OK 32 65 60 81 4.1-4.9 3.0/10026=35, ~10025=20...(10) H LEU 83 - HG3 GLN 81 far 0 59 0 - 5.5-7.4 H GLN 86 - HG3 GLN 81 far 0 96 0 - 6.5-10.0 HD21 ASN 78 - HG3 GLN 81 far 0 96 0 - 7.5-10.6 HD22 ASN 87 - HG3 GLN 86 far 0 99 0 - 7.7-8.4 H ARG 44 - HG3 GLN 81 far 0 63 0 - 9.4-13.3 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 4 assignments used, quality = 1.00: * HA GLN 86 + HG3 GLN 86 OK 100 100 100 100 3.2-3.6 3330=100, 3353/1.8=73...(17) HA ASN 87 - HG3 GLN 86 far 0 82 0 - 6.2-6.9 HA GLN 86 - HG3 GLN 81 far 0 96 0 - 9.0-12.8 HA ASN 87 - HG3 GLN 81 far 0 76 0 - 9.3-12.3 Violated in 8 structures by 0.04 A. Peak 3363 from cnoeabs.peaks (2.27, 2.50, 34.08 ppm; 2.66 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLN 86 + HG3 GLN 86 OK 96 100 100 96 2.3-3.0 3.0=73, 3.0/3330=34...(13) HG2 GLN 86 + HG3 GLN 86 OK 92 92 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HG3 GLN 86 far 0 93 0 - 7.6-10.6 HB2 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.1-13.0 HG2 GLN 86 - HG3 GLN 81 far 0 85 0 - 8.5-11.7 HG3 GLN 89 - HG3 GLN 86 far 0 79 0 - 8.6-11.7 HG3 GLN 89 - HG3 GLN 81 far 0 72 0 - 8.6-17.4 HG2 GLN 89 - HG3 GLN 81 far 0 87 0 - 8.7-16.6 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 3 assignments used, quality = 1.00: * HB3 GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.4-11.6 HB2 GLN 89 - HG3 GLN 86 far 0 82 0 - 9.9-11.7 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 6 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 92 2.3-3.0 3.0=60, 3.0/3330=29...(13) HG2 GLN 89 - HG3 GLN 86 far 0 59 0 - 7.6-10.6 HB2 GLN 86 - HG3 GLN 81 far 0 85 0 - 8.1-13.0 HG2 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.5-11.7 HG2 GLN 89 - HG3 GLN 81 far 0 54 0 - 8.7-16.6 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 3.5-3.6 3.5=100 HD22 ASN 78 - HG3 GLN 81 far 0 90 0 - 7.0-11.1 HE21 GLN 89 - HG3 GLN 81 far 0 80 0 - 7.9-18.5 HE21 GLN 89 - HG3 GLN 86 far 0 87 0 - 8.5-13.3 HE21 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.6-11.8 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 2.2-2.4 7519=100, 1.7/7511=79...(14) HE3 TRP 80 - HG3 GLN 81 poor 18 72 45 54 3.0-8.1 10659/3.7=16...(6) HH2 TRP 42 - HG3 GLN 81 far 5 96 5 - 4.3-11.7 QE PHE 79 - HG3 GLN 86 far 0 70 0 - 5.9-7.6 HZ PHE 79 - HG3 GLN 86 far 0 88 0 - 7.1-9.0 HE22 GLN 86 - HG3 GLN 81 far 0 96 0 - 7.4-10.6 H ASN 20 - HG3 GLN 81 far 0 54 0 - 8.6-14.1 HE3 TRP 80 - HG3 GLN 86 far 0 79 0 - 9.1-10.7 QE PHE 79 - HG3 GLN 81 far 0 63 0 - 9.5-10.7 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 4.1-4.8 4.9=81, 7522/7501=81...(8) H ASN 87 - HG3 GLN 81 far 0 96 0 - 7.8-11.2 Violated in 8 structures by 0.04 A. Peak 3370 from cnoeabs.peaks (8.09, 4.28, 53.92 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.99: * H ASN 87 + HA ASN 87 OK 99 100 100 99 2.3-2.3 2.9=83, 7549/7550=41...(13) 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 2.9-3.0 3.0=100 HE2 LYS 84 - HA ASN 87 far 0 100 0 - 5.7-9.2 HB2 ASP 82 - HA ASN 87 far 0 98 0 - 8.3-10.4 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 1 assignment used, quality = 1.00: * HB3 ASN 87 + HA ASN 87 OK 100 100 100 100 2.7-2.8 3.0=100 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 2.0-4.2 7545/3378=77, 4.4=76...(7) H GLN 86 + HA ASN 87 OK 88 99 100 90 4.3-4.8 7522/3370=78...(4) H LEU 83 - HA ASN 87 far 0 85 0 - 7.0-7.6 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 = 0.97: * H LYS 88 + HA ASN 87 OK 97 100 100 97 3.1-3.2 7550=70, 7549/2.9=51...(8) Violated in 20 structures by 0.25 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 3.2-3.3 7531=87, 3384/1.8=65...(7) Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (4.28, 2.69, 36.95 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 87 + HB2 ASN 87 OK 99 100 100 99 2.9-3.0 3372=81, 3385/1.8=61...(13) HA GLN 86 - HB2 ASN 87 far 0 82 0 - 3.9-4.0 Violated in 20 structures by 0.15 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 3.4-4.1 3.5=100 Violated in 1 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 2.1-3.5 7545=100, 7546/1.8=76...(6) H GLN 86 - HB2 ASN 87 far 0 99 0 - 4.9-5.3 H LEU 83 - HB2 ASN 87 far 0 85 0 - 8.8-9.2 Violated in 1 structures by 0.01 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 3.9-4.0 3376/3378=67...(7) Violated in 20 structures by 0.51 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 4.1-4.1 7532=87, 3377/1.8=76...(8) Violated in 20 structures by 0.66 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 2.7-2.8 3.0=95, 3378/1.8=71...(14) HA GLN 86 - HB3 ASN 87 far 0 82 0 - 5.3-5.5 HA VAL 102 - HB3 ASN 71 far 0 58 0 - 9.0-10.6 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 3 assignments used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASN 87 far 0 100 0 - 8.4-11.9 HB2 ASP 82 - HB3 ASN 87 far 0 98 0 - 10.0-12.2 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 3.7-3.9 3.5=100 HD21 ASN 71 + HB3 ASN 71 OK 91 91 100 100 2.2-3.9 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 2.7-3.2 3.5=100 H GLU 75 - HB3 ASN 71 far 0 92 0 - 5.5-6.9 H GLN 86 - HB3 ASN 87 far 0 99 0 - 6.0-6.4 HD21 ASN 78 - HB3 ASN 71 far 0 93 0 - 8.8-10.9 H LEU 83 - HB3 ASN 87 far 0 85 0 - 9.1-9.7 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 4.0-4.2 3383/1.8=78...(6) Violated in 20 structures by 0.48 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 2.8-2.9 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 2.5-3.0 3.0=100 HD3 LYS 84 - HA LYS 88 far 0 92 0 - 8.0-12.4 HG3 LYS 84 - HA LYS 88 far 0 96 0 - 8.6-11.1 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 2.4-3.0 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 2.3-3.2 3425=98, 1.8/3396=70...(31) HD2 LYS 84 - HA LYS 88 far 0 100 0 - 8.3-12.3 HG2 LYS 84 - HA LYS 88 far 0 99 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (1.32, 4.50, 54.47 ppm; 3.55 A): 1 out of 3 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 - 6.7-7.4 QB ALA 93 - HA LYS 88 far 0 99 0 - 9.9-12.9 Violated in 3 structures by 0.04 A. Peak 3397 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.1-4.8 3.0/3395=71, 3.0/3396=70...(40) * HD2 LYS 88 + HA LYS 88 OK 100 100 100 100 3.3-4.9 3.0/3395=71, 3.0/3396=70...(39) HB3 LEU 83 - HA LYS 88 poor 16 65 25 - 4.0-6.9 HB3 LYS 84 - HA LYS 88 far 0 100 0 - 9.0-10.1 Violated in 12 structures by 0.03 A. Peak 3398 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.1-4.8 3.0/3395=71, 3.0/3396=70...(40) HD2 LYS 88 + HA LYS 88 OK 100 100 100 100 3.3-4.9 3.0/3395=71, 3.0/3396=70...(39) HB3 LEU 83 - HA LYS 88 poor 16 65 25 - 4.0-6.9 HB3 LYS 84 - HA LYS 88 far 0 100 0 - 9.0-10.1 Violated in 12 structures by 0.03 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 3.8-5.8 5.8=100 HE3 LYS 88 + HA LYS 88 OK 100 100 100 100 4.1-5.4 5.8=100 HB2 ASN 85 - HA LYS 88 far 0 92 0 - 8.7-10.5 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 4.1-5.4 5.8=100 HE2 LYS 88 + HA LYS 88 OK 100 100 100 100 3.8-5.8 5.8=100 HB2 ASN 85 - HA LYS 88 far 0 96 0 - 8.7-10.5 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 = 0.98: * H GLN 89 + HA LYS 88 OK 98 100 100 98 2.3-3.6 3.6=84, 7569/3.0=42...(11) Violated in 3 structures by 0.02 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 2.3-3.6 7556=100, 3413/1.8=81...(19) 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 2.5-3.0 3.0=100 HA GLN 89 + HB2 LYS 88 OK 66 100 70 95 3.9-5.0 ~7569=32, ~3423=32...(14) 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 1 assignment used, quality = 1.00: * HB3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: * HG2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 84 - HB2 LYS 88 far 0 99 0 - 7.1-10.7 HD2 LYS 84 - HB2 LYS 88 far 0 100 0 - 7.5-10.7 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 2.2-3.0 3.0=100 HG LEU 83 - HB2 LYS 88 poor 15 77 20 - 4.0-5.5 QB ALA 93 - HB2 LYS 88 far 0 99 0 - 8.8-12.9 HB3 LYS 98 - HB2 LYS 88 far 0 99 0 - 9.5-12.4 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 2.2-4.1 3.7=89, 3.0/3437=73...(51) * HD2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.9-3.9 3.7=89, 3.0/3437=73...(51) HB3 LEU 83 + HB2 LYS 88 OK 39 65 60 99 1.9-5.3 3.1/10072=55...(24) HB3 LYS 84 - HB2 LYS 88 far 0 100 0 - 7.2-9.3 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 2.2-4.1 3.7=89, 3.0/3437=73...(51) HD2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.9-3.9 3.7=89, 3.0/3437=73...(51) HB3 LEU 83 + HB2 LYS 88 OK 39 65 60 99 1.9-5.3 3.1/10072=55...(24) HB3 LYS 84 - HB2 LYS 88 far 0 100 0 - 7.2-9.3 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 2.1-4.9 4.8=100 HE3 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 92 0 - 7.1-10.4 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 2.4-4.5 4.8=100 HE2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.1-4.9 4.8=100 HB2 ASN 85 - HB2 LYS 88 far 0 96 0 - 7.1-10.4 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 2.2-4.0 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 2.2-3.6 7557=85, 7556/1.8=74...(20) H GLN 50 - HB VAL 25 far 0 93 0 - 9.4-10.2 Violated in 14 structures by 0.03 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 2.4-3.0 3.0=100 HA GLN 89 + HB3 LYS 88 OK 22 100 25 87 4.1-4.8 2.9/7569=40, 3403/1.8=23...(13) HA TYR 39 - HB VAL 25 far 0 74 0 - 7.1-7.7 HA GLN 19 - HB3 LYS 88 far 0 100 0 - 9.3-14.6 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 - 6.2-8.2 HG3 LYS 84 - HB3 LYS 88 far 0 96 0 - 6.5-11.7 HD3 LYS 84 - HB3 LYS 88 far 0 92 0 - 6.8-12.9 HG13 ILE 11 - HB VAL 25 far 0 65 0 - 7.1-8.4 HD3 LYS 58 - HB VAL 25 far 0 67 0 - 7.5-9.5 QB ALA 47 - HB VAL 25 far 0 56 0 - 7.6-8.7 HB3 LYS 52 - HB VAL 25 far 0 93 0 - 8.2-10.0 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 2.3-3.0 3.0=100 HB2 LEU 12 - HB VAL 25 far 0 86 0 - 5.3-6.0 HD2 LYS 84 - HB3 LYS 88 far 0 100 0 - 6.6-12.3 HG2 LYS 84 - HB3 LYS 88 far 0 99 0 - 7.1-11.4 HG13 ILE 23 - HB VAL 25 far 0 63 0 - 8.4-9.0 HD3 LYS 52 - HB VAL 25 far 0 51 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3418 from cnoeabs.peaks (1.32, 1.69, 35.33 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.99: * HG3 LYS 88 + HB3 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=99 HG LEU 83 - HB3 LYS 88 far 0 77 0 - 4.0-5.9 HB2 LYS 13 - HB VAL 25 far 0 89 0 - 6.4-6.8 QB ALA 93 - HB3 LYS 88 far 0 99 0 - 8.8-12.9 HG2 ARG 66 - HB VAL 25 far 0 67 0 - 8.9-10.4 HB3 LYS 98 - HB3 LYS 88 far 0 99 0 - 9.8-12.0 Violated in 14 structures by 0.03 A. Peak 3419 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 3 out of 9 assignments used, quality = 1.00: * HD2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.0-3.9 3.7=63, 3.0/3418=54...(50) HD3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.1-3.7 3.7=63, 3.0/3418=54...(51) HB3 LEU 83 + HB3 LYS 88 OK 25 65 40 97 3.3-6.2 3.1/10565=50...(20) HB3 LEU 51 - HB VAL 25 far 0 54 0 - 4.2-6.2 QB ALA 73 - HB VAL 25 far 0 93 0 - 5.9-6.6 HG LEU 12 - HB VAL 25 far 0 92 0 - 6.2-7.1 HB3 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.2-10.2 HB3 LYS 58 - HB VAL 25 far 0 63 0 - 9.4-10.8 HB3 LEU 109 - HB VAL 25 far 0 60 0 - 9.5-26.9 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 9 assignments used, quality = 1.00: HD2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.0-3.9 3.7=63, 3.0/3418=54...(50) * HD3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.1-3.7 3.7=63, 3.0/3418=54...(51) HB3 LEU 83 + HB3 LYS 88 OK 25 65 40 97 3.3-6.2 3.1/10565=50...(20) HB3 LEU 51 - HB VAL 25 far 0 54 0 - 4.2-6.2 QB ALA 73 - HB VAL 25 far 0 93 0 - 5.9-6.6 HG LEU 12 - HB VAL 25 far 0 92 0 - 6.2-7.1 HB3 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.2-10.2 HB3 LYS 58 - HB VAL 25 far 0 63 0 - 9.4-10.8 HB3 LEU 109 - HB VAL 25 far 0 60 0 - 9.5-26.9 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 2.6-4.7 4.8=76, 3.8/3418=74...(44) HE3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.0-4.3 4.8=76, 3.8/3418=74...(44) HB2 ASN 85 - HB3 LYS 88 far 0 92 0 - 6.6-10.9 HE2 LYS 58 - HB VAL 25 far 0 86 0 - 7.4-8.1 HD3 ARG 66 - HB VAL 25 far 0 75 0 - 9.0-11.0 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 2.0-4.3 4.8=76, 3.8/3418=74...(44) HE2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.6-4.7 4.8=76, 3.8/3418=74...(44) HB2 ASN 85 - HB3 LYS 88 far 0 96 0 - 6.6-10.9 HE2 LYS 58 - HB VAL 25 far 0 82 0 - 7.4-8.1 HD3 ARG 66 - HB VAL 25 far 0 81 0 - 9.0-11.0 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 2 assignments used, quality = 1.00: * H GLN 89 + HB3 LYS 88 OK 100 100 100 100 2.0-3.9 7569=100, 3401/3.0=73...(12) H GLU 110 - HB VAL 25 far 0 63 0 - 9.0-26.6 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 2.1-4.2 7558=100, 7559/1.8=85...(22) H GLN 50 - HG13 ILE 23 far 0 45 0 - 6.6-7.8 Violated in 1 structures by 0.01 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 2.3-3.2 3395=100, 3396/1.8=71...(30) HA TYR 39 - HG13 ILE 23 far 0 32 0 - 5.8-6.0 HA GLN 89 - HG2 LYS 88 far 0 100 0 - 6.0-6.6 HA ALA 45 - HG13 ILE 23 far 0 41 0 - 9.2-10.7 Violated in 0 structures by 0.00 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 2.3-3.0 3.0=94, 3437/1.8=76...(34) QB ALA 47 - HG13 ILE 23 poor 16 23 100 67 1.9-2.1 8303/2.1=34, 8305=22...(10) HG3 LYS 84 - HG2 LYS 88 far 0 96 0 - 8.1-12.5 HD3 LYS 84 - HG2 LYS 88 far 0 92 0 - 8.4-13.4 HG LEU 17 - HG13 ILE 23 far 0 44 0 - 9.3-11.8 HB3 LYS 52 - HG13 ILE 23 far 0 45 0 - 9.6-12.5 HG LEU 70 - HG13 ILE 23 far 0 23 0 - 9.6-11.7 Violated in 14 structures by 0.06 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 2.3-3.0 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 - 8.4-9.0 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 - 5.9-7.8 HB2 LYS 13 - HG13 ILE 23 far 0 42 0 - 7.4-8.5 HB3 LYS 98 - HG2 LYS 88 far 0 99 0 - 9.7-13.5 QB ALA 93 - HG2 LYS 88 far 0 99 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=97, 3462/1.8=37...(49) * HD2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=97, 3462/1.8=37...(49) QB ALA 73 - HG13 ILE 23 far 0 45 0 - 4.1-5.2 HB3 LEU 83 - HG2 LYS 88 far 0 65 0 - 4.4-7.9 HB3 LEU 51 - HG13 ILE 23 far 0 23 0 - 5.0-8.0 HG LEU 12 - HG13 ILE 23 far 0 44 0 - 6.6-7.4 HB3 LYS 84 - HG2 LYS 88 far 0 100 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=97, 3462/1.8=37...(49) HD2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=97, 3462/1.8=37...(49) QB ALA 73 - HG13 ILE 23 far 0 45 0 - 4.1-5.2 HB3 LEU 83 - HG2 LYS 88 far 0 65 0 - 4.4-7.9 HB3 LEU 51 - HG13 ILE 23 far 0 23 0 - 5.0-8.0 HG LEU 12 - HG13 ILE 23 far 0 44 0 - 6.6-7.4 HB3 LYS 84 - HG2 LYS 88 far 0 100 0 - 8.1-11.0 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 2.0-3.6 3.8=63, 3473/1.8=52...(44) HE3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.0-4.0 3.8=63, 1.8/3472=49...(44) HB2 ASN 85 - HG2 LYS 88 far 0 92 0 - 6.9-10.3 Violated in 2 structures by 0.01 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 2.0-4.0 3.8=63, 1.8/3472=49...(44) HE2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.0-3.6 3.8=63, 3484/1.8=52...(44) HB2 ASN 85 - HG2 LYS 88 far 0 96 0 - 6.9-10.3 Violated in 2 structures by 0.01 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 3.6-4.7 7570=100, 7571/1.8=79...(10) H ILE 77 - HG13 ILE 23 far 0 35 0 - 6.1-7.4 Violated in 1 structures by 0.00 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 2.2-3.8 7559=100, 7556/3437=73...(23) 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...(31) HA GLN 89 - HG3 LYS 88 far 0 100 0 - 6.2-6.9 Violated in 3 structures by 0.02 A. Peak 3437 from cnoeabs.peaks (1.39, 1.32, 24.94 ppm; 2.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=65, 1.8/3418=51...(36) HG3 LYS 84 - HG3 LYS 88 far 0 96 0 - 7.8-11.2 HD3 LYS 84 - HG3 LYS 88 far 0 92 0 - 8.4-12.1 Violated in 4 structures by 0.06 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 3 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 - 8.1-12.0 HD2 LYS 84 - HG3 LYS 88 far 0 100 0 - 9.4-12.2 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): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=80, 3.7/3437=33...(49) * HD2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=80, 3.7/3437=33...(50) HB3 LEU 83 - HG3 LYS 88 far 7 65 10 - 3.5-7.3 HB3 LYS 84 - HG3 LYS 88 far 0 100 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 3442 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=80, 3.7/3437=33...(49) HD2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=80, 3.7/3437=33...(50) HB3 LEU 83 - HG3 LYS 88 far 7 65 10 - 3.5-7.3 HB3 LYS 84 - HG3 LYS 88 far 0 100 0 - 7.5-10.2 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 2.0-4.0 3.8=63, 3472/1.8=49...(44) HE3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.4-4.0 3.8=63, 1.8/3473=52...(45) HB2 ASN 85 - HG3 LYS 88 far 0 92 0 - 6.8-9.3 Violated in 2 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 2.4-4.0 3.8=63, 1.8/3473=52...(44) HE2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.0-4.0 3.8=63, 3483/1.8=49...(44) HB2 ASN 85 - HG3 LYS 88 far 0 96 0 - 6.8-9.3 Violated in 2 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 3.8-5.0 7571=100, 7570/1.8=87...(10) Violated in 1 structures by 0.01 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 3.5-5.1 7559/3.0=86, 7558/3.0=81...(27) * H LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.9-5.0 7559/3.0=86, 7558/3.0=81...(26) 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 + HD3 LYS 88 OK 100 100 100 100 3.1-4.8 3395/3.0=70, 3396/3.0=69...(40) * HA LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.3-4.9 3395/3.0=70, 3396/3.0=69...(39) HA GLN 89 - HD3 LYS 88 far 0 100 0 - 6.1-7.7 HA GLN 89 - HD2 LYS 88 far 0 100 0 - 6.3-8.0 Violated in 12 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 2.9-3.9 3437/3.0=56, 3.7=55...(51) HB2 LYS 88 + HD3 LYS 88 OK 90 100 90 100 2.2-4.1 3437/3.0=56, 3.7=55...(51) HG3 LYS 84 - HD3 LYS 88 far 0 96 0 - 7.8-12.0 HG3 LYS 84 - HD2 LYS 88 far 0 96 0 - 8.2-12.3 HD3 LYS 84 - HD2 LYS 88 far 0 92 0 - 8.4-14.1 HD3 LYS 84 - HD3 LYS 88 far 0 92 0 - 8.7-14.1 Violated in 4 structures by 0.02 A. Peak 3449 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.0-3.9 3.7=70, 3418/3.0=57...(50) HB3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.1-3.7 3.7=70, 3418/3.0=57...(51) 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 6 assignments used, quality = 1.00: HG2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=95, 1.8/3451=36...(49) * HG2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=95, 1.8/3451=36...(49) HD2 LYS 84 - HD3 LYS 88 far 0 100 0 - 8.2-13.5 HG2 LYS 84 - HD3 LYS 88 far 0 99 0 - 8.8-13.1 HD2 LYS 84 - HD2 LYS 88 far 0 100 0 - 8.9-13.8 HG2 LYS 84 - HD2 LYS 88 far 0 99 0 - 8.9-12.9 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 6 assignments used, quality = 1.00: HG3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=77, 3437/3.7=32...(49) * HG3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=77, 3437/3.7=32...(50) HG LEU 83 - HD3 LYS 88 far 0 77 0 - 4.4-7.4 HG LEU 83 - HD2 LYS 88 far 0 77 0 - 4.9-7.6 QB ALA 93 - HD3 LYS 88 far 0 99 0 - 8.9-13.1 HB3 LYS 98 - HD3 LYS 88 far 0 99 0 - 9.0-12.4 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 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3473/3.0=27...(35) * HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3473/3.0=27...(35) HE3 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 1.8/3475=19...(35) HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/3475=19...(35) HB2 ASN 85 - HD2 LYS 88 far 0 92 0 - 6.6-11.0 HB2 ASN 85 - HD3 LYS 88 far 0 92 0 - 7.0-11.4 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 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 1.8/3475=19...(35) * HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/3475=19...(35) HE2 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3484/3.0=27...(35) HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3484/3.0=27...(35) HB2 ASN 85 - HD2 LYS 88 far 0 96 0 - 6.6-11.0 HB2 ASN 85 - HD3 LYS 88 far 0 96 0 - 7.0-11.4 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 + HD3 LYS 88 OK 100 100 100 100 4.1-5.9 7570/3.0=77, 7569/3.7=76...(8) * H GLN 89 + HD2 LYS 88 OK 75 100 75 100 3.8-6.5 7570/3.0=77, 7569/3.7=76...(8) Violated in 2 structures by 0.01 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 3.5-5.1 7559/3.0=86, 7558/3.0=81...(27) H LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.9-5.0 7559/3.0=86, 7558/3.0=81...(26) 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 + HD3 LYS 88 OK 100 100 100 100 3.1-4.8 3395/3.0=70, 3396/3.0=69...(40) HA LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.3-4.9 3395/3.0=70, 3396/3.0=69...(39) HA GLN 89 - HD3 LYS 88 far 0 100 0 - 6.1-7.7 HA GLN 89 - HD2 LYS 88 far 0 100 0 - 6.3-8.0 Violated in 12 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 2.9-3.9 3437/3.0=56, 3.7=55...(51) * HB2 LYS 88 + HD3 LYS 88 OK 90 100 90 100 2.2-4.1 3437/3.0=56, 3.7=55...(51) HG3 LYS 84 - HD3 LYS 88 far 0 96 0 - 7.8-12.0 HG3 LYS 84 - HD2 LYS 88 far 0 96 0 - 8.2-12.3 HD3 LYS 84 - HD2 LYS 88 far 0 92 0 - 8.4-14.1 HD3 LYS 84 - HD3 LYS 88 far 0 92 0 - 8.7-14.1 Violated in 4 structures by 0.02 A. Peak 3460 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.0-3.9 3.7=70, 3418/3.0=57...(50) * HB3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.1-3.7 3.7=70, 3418/3.0=57...(51) 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 6 assignments used, quality = 1.00: * HG2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=95, 1.8/3451=36...(49) HG2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=95, 1.8/3451=36...(49) HD2 LYS 84 - HD3 LYS 88 far 0 100 0 - 8.2-13.5 HG2 LYS 84 - HD3 LYS 88 far 0 99 0 - 8.8-13.1 HD2 LYS 84 - HD2 LYS 88 far 0 100 0 - 8.9-13.8 HG2 LYS 84 - HD2 LYS 88 far 0 99 0 - 8.9-12.9 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 6 assignments used, quality = 1.00: * HG3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=77, 3437/3.7=32...(49) HG3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-3.0 3.0=77, 3437/3.7=32...(50) HG LEU 83 - HD3 LYS 88 far 0 77 0 - 4.4-7.4 HG LEU 83 - HD2 LYS 88 far 0 77 0 - 4.9-7.6 QB ALA 93 - HD3 LYS 88 far 0 99 0 - 8.9-13.1 HB3 LYS 98 - HD3 LYS 88 far 0 99 0 - 9.0-12.4 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 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3473/3.0=27...(35) HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3473/3.0=27...(35) HE3 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 1.8/3475=19...(35) HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/3475=19...(35) HB2 ASN 85 - HD2 LYS 88 far 0 92 0 - 6.6-11.0 HB2 ASN 85 - HD3 LYS 88 far 0 92 0 - 7.0-11.4 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 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 1.8/3475=19...(35) HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 1.8/3475=19...(35) HE2 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3484/3.0=27...(35) HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.2-3.0 3.0=79, 3484/3.0=27...(35) HB2 ASN 85 - HD2 LYS 88 far 0 96 0 - 6.6-11.0 HB2 ASN 85 - HD3 LYS 88 far 0 96 0 - 7.0-11.4 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 + HD3 LYS 88 OK 100 100 100 100 4.1-5.9 7570/3.0=77, 7569/3.7=76...(8) H GLN 89 + HD2 LYS 88 OK 75 100 75 100 3.8-6.5 7570/3.0=77, 7569/3.7=76...(8) Violated in 2 structures by 0.01 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 3.8-5.9 7559/3.8=76, 7558/3.8=71...(19) H LYS 88 + HE3 LYS 88 OK 95 100 95 100 4.7-5.9 7559/3.8=76, 7558/3.8=71...(19) Violated in 5 structures by 0.02 A. Peak 3469 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.95: HA LYS 88 + HE3 LYS 88 OK 80 100 80 100 4.1-5.4 3395/3.8=62, 3396/3.8=61...(30) * HA LYS 88 + HE2 LYS 88 OK 75 100 75 100 3.8-5.8 3395/3.8=62, 3396/3.8=61...(30) HA GLN 89 - HE3 LYS 88 far 0 100 0 - 5.7-8.5 HA GLN 89 - HE2 LYS 88 far 0 100 0 - 6.1-8.9 HA TRP 60 - HE2 LYS 58 far 0 58 0 - 9.3-10.1 Violated in 15 structures by 0.13 A. Peak 3470 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 3 out of 8 assignments used, quality = 0.92: HB2 LYS 88 + HE3 LYS 88 OK 70 100 70 100 2.4-4.5 3437/3.8=43, 3426/3.8=34...(41) * HB2 LYS 88 + HE2 LYS 88 OK 55 100 55 100 2.1-4.9 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 HG3 LYS 84 - HE2 LYS 88 far 0 96 0 - 8.2-13.5 HD3 LYS 84 - HE2 LYS 88 far 0 92 0 - 8.8-14.4 HG3 LYS 84 - HE3 LYS 88 far 0 95 0 - 9.0-13.4 QB ALA 3 - HE2 LYS 58 far 0 60 0 - 9.2-22.9 HD3 LYS 84 - HE3 LYS 88 far 0 91 0 - 9.5-14.4 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 4 assignments used, quality = 1.00: HB3 LYS 88 + HE3 LYS 88 OK 100 100 100 100 2.0-4.3 3418/3.8=53, 4.8=43...(44) * HB3 LYS 88 + HE2 LYS 88 OK 95 100 95 100 2.6-4.7 3418/3.8=53, 4.8=43...(44) HB VAL 25 - HE2 LYS 58 far 0 53 0 - 7.4-8.1 HB3 ARG 66 - HE2 LYS 58 far 0 46 0 - 8.2-11.3 Violated in 6 structures by 0.03 A. Peak 3472 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 88 + HE2 LYS 88 OK 99 100 100 99 2.0-3.6 1.8/3473=42, 3.8=41...(43) HG2 LYS 88 + HE3 LYS 88 OK 65 100 65 99 2.0-4.0 3.8=41, 3432/1.8=27...(43) HG2 LYS 84 - HE2 LYS 88 far 0 99 0 - 9.2-13.5 HD2 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.4-14.2 HD2 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.9-13.7 Violated in 7 structures by 0.13 A. Peak 3473 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.95: * HG3 LYS 88 + HE2 LYS 88 OK 89 100 90 99 2.0-4.0 1.8/3472=37, 3.8=37...(40) HG3 LYS 88 + HE3 LYS 88 OK 54 100 55 99 2.4-4.0 3.8=37, 1.8/3433=25...(40) HG LEU 83 - HE3 LYS 88 far 0 77 0 - 4.7-7.5 HG LEU 83 - HE2 LYS 88 far 0 77 0 - 4.7-7.9 HB3 LYS 98 - HE2 LYS 88 far 0 99 0 - 7.4-13.3 HB3 LYS 98 - HE3 LYS 88 far 0 98 0 - 8.3-12.0 QB ALA 93 - HE3 LYS 88 far 0 99 0 - 9.1-13.8 QB ALA 93 - HE2 LYS 88 far 0 99 0 - 10.0-14.1 Violated in 12 structures by 0.19 A. Peak 3474 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3473=21...(34) * HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3473=21...(34) HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3433=14...(35) HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3433=14...(35) HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.1-8.4 HB3 LYS 58 - HE2 LYS 58 far 0 38 0 - 4.3-4.6 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.4 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 8.7-12.0 HB3 LEU 51 - HE2 LYS 58 far 0 32 0 - 9.3-11.8 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.8-11.7 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 10 assignments used, quality = 1.00: * HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3473=21...(34) HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3473=21...(34) HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3433=14...(35) HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3433=14...(35) HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.1-8.4 HB3 LYS 58 - HE2 LYS 58 far 0 38 0 - 4.3-4.6 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.4 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 8.7-12.0 HB3 LEU 51 - HE2 LYS 58 far 0 32 0 - 9.3-11.8 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.8-11.7 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 = 0.95: * HA LYS 88 + HE3 LYS 88 OK 80 100 80 100 4.1-5.4 3395/3.8=62, 3396/3.8=61...(30) HA LYS 88 + HE2 LYS 88 OK 75 100 75 100 3.8-5.8 3395/3.8=62, 3396/3.8=61...(30) HA GLN 89 - HE3 LYS 88 far 0 100 0 - 5.7-8.5 HA GLN 89 - HE2 LYS 88 far 0 100 0 - 6.1-8.9 HA TRP 60 - HE2 LYS 58 far 0 54 0 - 9.3-10.1 Violated in 15 structures by 0.13 A. Peak 3481 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 3 out of 8 assignments used, quality = 0.91: * HB2 LYS 88 + HE3 LYS 88 OK 70 100 70 100 2.4-4.5 3437/3.8=43, 3426/3.8=34...(41) HB2 LYS 88 + HE2 LYS 88 OK 55 100 55 100 2.1-4.9 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 HG3 LYS 84 - HE2 LYS 88 far 0 95 0 - 8.2-13.5 HD3 LYS 84 - HE2 LYS 88 far 0 91 0 - 8.8-14.4 HG3 LYS 84 - HE3 LYS 88 far 0 96 0 - 9.0-13.4 QB ALA 3 - HE2 LYS 58 far 0 57 0 - 9.2-22.9 HD3 LYS 84 - HE3 LYS 88 far 0 92 0 - 9.5-14.4 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 4 assignments used, quality = 1.00: * HB3 LYS 88 + HE3 LYS 88 OK 100 100 100 100 2.0-4.3 3418/3.8=53, 4.8=43...(44) HB3 LYS 88 + HE2 LYS 88 OK 95 100 95 100 2.6-4.7 3418/3.8=53, 4.8=43...(44) HB VAL 25 - HE2 LYS 58 far 0 50 0 - 7.4-8.1 HB3 ARG 66 - HE2 LYS 58 far 0 43 0 - 8.2-11.3 Violated in 6 structures by 0.03 A. Peak 3483 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 88 + HE2 LYS 88 OK 99 100 100 99 2.0-3.6 1.8/3484=42, 3.8=41...(43) * HG2 LYS 88 + HE3 LYS 88 OK 65 100 65 99 2.0-4.0 3.8=41, 3432/1.8=27...(43) HG2 LYS 84 - HE2 LYS 88 far 0 99 0 - 9.2-13.5 HD2 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.4-14.2 HD2 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.9-13.7 Violated in 7 structures by 0.13 A. Peak 3484 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.95: HG3 LYS 88 + HE2 LYS 88 OK 89 100 90 99 2.0-4.0 1.8/3483=37, 3.8=37...(40) * HG3 LYS 88 + HE3 LYS 88 OK 54 100 55 99 2.4-4.0 3.8=37, 1.8/3433=25...(40) HG LEU 83 - HE3 LYS 88 far 0 77 0 - 4.7-7.5 HG LEU 83 - HE2 LYS 88 far 0 77 0 - 4.7-7.9 HB3 LYS 98 - HE2 LYS 88 far 0 98 0 - 7.4-13.3 HB3 LYS 98 - HE3 LYS 88 far 0 99 0 - 8.3-12.0 QB ALA 93 - HE3 LYS 88 far 0 99 0 - 9.1-13.8 QB ALA 93 - HE2 LYS 88 far 0 99 0 - 10.0-14.1 Violated in 12 structures by 0.19 A. Peak 3485 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3433=14...(35) HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3484=21...(34) HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3484=21...(34) * HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3433=14...(35) HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.1-8.4 HB3 LYS 58 - HE2 LYS 58 far 0 35 0 - 4.3-4.6 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.4 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 8.7-12.0 HB3 LEU 51 - HE2 LYS 58 far 0 30 0 - 9.3-11.8 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.8-11.7 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 10 assignments used, quality = 1.00: * HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3433=14...(35) HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3484=21...(34) HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.2-3.0 3.0=54, 3.0/3484=21...(34) HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3433=14...(35) HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.1-8.4 HB3 LYS 58 - HE2 LYS 58 far 0 35 0 - 4.3-4.6 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.4 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 8.7-12.0 HB3 LEU 51 - HE2 LYS 58 far 0 30 0 - 9.3-11.8 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.8-11.7 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 2.3-2.7 3.0=100 HB3 GLN 86 - HA GLN 89 far 0 82 0 - 6.8-7.7 HB2 LEU 17 - HA GLN 89 far 0 100 0 - 8.3-11.2 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 6 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 far 10 100 10 - 3.8-7.5 HB ILE 90 - HA GLN 89 far 0 71 0 - 4.4-6.3 HB2 GLU 94 - HA GLN 89 far 0 84 0 - 7.5-10.6 HB3 GLN 19 - HA GLN 89 far 0 84 0 - 8.9-13.4 HB2 GLN 27 - HA TRP 60 far 0 63 0 - 9.9-10.9 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 6 assignments used, quality = 1.00: * HG2 GLN 89 + HA GLN 89 OK 100 100 100 100 2.1-3.9 4.0=76, 3512/3.0=35...(22) HG3 GLN 89 + HA GLN 89 OK 99 99 100 100 2.6-3.9 4.0=76, 3512/3.0=35...(21) HB2 GLN 86 - HA GLN 89 far 0 93 0 - 7.3-9.1 HG3 GLU 94 - HA GLN 89 far 0 100 0 - 8.6-12.2 HB2 GLN 19 - HA GLN 89 far 0 96 0 - 9.3-13.0 HG2 GLN 86 - HA GLN 89 far 0 59 0 - 9.6-10.6 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 5 assignments used, quality = 1.00: * HG3 GLN 89 + HA GLN 89 OK 100 100 100 100 2.6-3.9 4.0=74, 3513/3.0=35...(21) HG2 GLN 89 + HA GLN 89 OK 99 99 100 100 2.1-3.9 4.0=74, 3513/3.0=35...(22) HB2 GLN 86 - HA GLN 89 far 0 79 0 - 7.3-9.1 HG3 GLU 94 - HA GLN 89 far 0 95 0 - 8.6-12.2 HB2 GLN 19 - HA GLN 89 far 0 84 0 - 9.3-13.0 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 2.1-3.5 3.6=100 H ASN 85 - HA GLN 89 far 0 91 0 - 7.2-9.6 H GLU 63 - HA TRP 60 far 0 73 0 - 8.2-9.2 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 3.5-4.0 4.0=99, 7578/1.8=83...(8) Violated in 8 structures by 0.01 A. Peak 3500 from cnoeabs.peaks (4.50, 1.86, 30.41 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 89 + HB2 GLN 89 OK 100 100 100 100 2.3-2.7 3.0=100 HA LYS 88 - HB2 GLN 89 far 0 100 0 - 4.7-6.3 HA ALA 45 - HB3 ARG 44 far 0 81 0 - 4.9-5.9 HA GLN 19 - HB2 GLN 89 far 0 100 0 - 6.2-11.2 HA GLN 19 - HB3 ARG 44 far 0 82 0 - 8.7-12.8 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 - 5.3-7.2 HG3 PRO 43 - HB3 ARG 44 far 0 61 0 - 5.3-7.7 HG13 ILE 90 - HB2 GLN 89 far 0 100 0 - 5.4-8.9 HB3 GLN 19 - HB3 ARG 44 far 0 64 0 - 7.5-12.0 HB2 GLU 94 - HB2 GLN 89 far 0 84 0 - 7.6-12.6 HB3 GLN 19 - HB2 GLN 89 far 0 84 0 - 8.2-13.2 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 7 assignments used, quality = 1.00: * HG2 GLN 89 + HB2 GLN 89 OK 99 100 100 99 2.4-3.0 3.0=92, 3512/1.8=34...(11) HG3 GLN 89 + HB2 GLN 89 OK 97 99 100 98 2.4-3.0 3.0=92, 3512/1.8=34...(11) HB2 ASN 20 - HB3 ARG 44 far 2 48 5 - 3.8-8.2 HB2 GLN 19 - HB3 ARG 44 far 0 76 0 - 7.1-11.4 HG3 GLU 94 - HB2 GLN 89 far 0 100 0 - 8.0-12.2 HB2 GLN 19 - HB2 GLN 89 far 0 96 0 - 8.6-13.1 HB2 GLN 86 - HB2 GLN 89 far 0 93 0 - 9.5-10.8 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 7 assignments used, quality = 1.00: * HG3 GLN 89 + HB2 GLN 89 OK 99 100 100 99 2.4-3.0 3.0=96, 3513/1.8=35...(11) HG2 GLN 89 + HB2 GLN 89 OK 98 99 100 99 2.4-3.0 3.0=96, 3513/1.8=35...(11) HB2 ASN 20 - HB3 ARG 44 far 3 64 5 - 3.8-8.2 HB2 GLN 19 - HB3 ARG 44 far 0 64 0 - 7.1-11.4 HG3 GLU 94 - HB2 GLN 89 far 0 95 0 - 8.0-12.2 HB2 GLN 19 - HB2 GLN 89 far 0 84 0 - 8.6-13.1 HB2 GLN 86 - HB2 GLN 89 far 0 79 0 - 9.5-10.8 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 3.2-4.6 4.7=100 H ILE 23 - HB3 ARG 44 far 0 76 0 - 8.3-11.3 H ASN 85 - HB2 GLN 89 far 0 91 0 - 8.6-11.9 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 2.7-3.8 7578=100, 3499/1.8=73...(9) Violated in 0 structures by 0.00 A. Peak 3509 from cnoeabs.peaks (4.50, 1.95, 30.41 ppm; 3.30 A): 1 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 far 15 100 15 - 3.9-5.6 HA GLN 19 - HB3 GLN 89 far 0 100 0 - 6.0-11.0 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 3 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 - 6.8-9.5 HB2 LEU 17 - HB3 GLN 89 far 0 100 0 - 8.4-13.3 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 2.2-3.0 3.0=89, 3503/1.8=33...(11) HG3 GLN 89 + HB3 GLN 89 OK 97 99 100 98 2.2-3.0 3.0=89, 3503/1.8=32...(11) HB2 GLN 19 - HB3 GLN 89 far 0 96 0 - 8.2-13.7 HB2 GLN 86 - HB3 GLN 89 far 0 93 0 - 8.3-10.6 HG3 GLU 94 - HB3 GLN 89 far 0 100 0 - 9.2-12.9 HG2 GLN 86 - HB3 GLN 89 far 0 59 0 - 9.6-12.5 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...(11) HG2 GLN 89 + HB3 GLN 89 OK 96 99 100 97 2.2-3.0 3.0=88, 3503/1.8=32...(11) HB2 GLN 19 - HB3 GLN 89 far 0 84 0 - 8.2-13.7 HB2 GLN 86 - HB3 GLN 89 far 0 79 0 - 8.3-10.6 HG3 GLU 94 - HB3 GLN 89 far 0 95 0 - 9.2-12.9 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 = 0.95: * H ILE 90 + HB3 GLN 89 OK 95 100 100 95 4.0-4.7 4.7=88, 4.6/7578=53...(4) H ASN 85 - HB3 GLN 89 far 0 91 0 - 7.1-11.9 Violated in 9 structures by 0.06 A. Peak 3517 from cnoeabs.peaks (8.32, 2.25, 34.01 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.1-4.4 7578/3.0=76, 4.9=71...(14) H GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.7-4.6 7578/3.0=76, 4.9=71...(13) H GLN 89 - HG2 GLN 86 far 0 59 0 - 7.6-9.4 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 10 assignments used, quality = 1.00: * HA GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.1-3.9 4.0=77, 3495/1.8=38...(22) HA GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.6-3.9 4.0=77, 3495/1.8=37...(21) HA LYS 88 + HG2 GLN 89 OK 41 100 70 59 3.2-5.6 3401/4.9=34...(7) HA LYS 88 + HG3 GLN 89 OK 35 98 60 59 3.6-6.8 3401/4.9=34, ~10079=10...(8) HA PRO 100 - HG2 GLN 96 far 0 83 0 - 5.7-11.2 HA GLN 19 - HG3 GLN 89 far 0 98 0 - 6.2-13.5 HA GLN 19 - HG2 GLN 89 far 0 100 0 - 7.0-13.2 HA LYS 88 - HG2 GLN 86 far 0 58 0 - 7.2-7.6 HA SER 107 - HG2 GLN 96 far 0 69 0 - 9.4-17.9 HA GLN 89 - HG2 GLN 86 far 0 59 0 - 9.6-10.6 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 9 assignments used, quality = 1.00: * HB2 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 77 77 100 100 2.2-3.0 3.0=100 HB3 GLN 86 + HG2 GLN 86 OK 42 42 100 100 2.6-3.0 3.0=100 HB VAL 103 - HG2 GLN 96 far 0 80 0 - 5.5-11.5 HB3 GLN 86 - HG2 GLN 89 far 0 82 0 - 6.1-8.7 HB3 GLN 86 - HG3 GLN 89 far 0 79 0 - 6.7-9.3 HB2 LEU 17 - HG2 GLN 89 far 0 100 0 - 8.3-14.0 HB2 LEU 17 - HG3 GLN 89 far 0 99 0 - 8.9-14.0 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 18 assignments used, quality = 1.00: * HB3 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.2-3.0 3.0=100 HB ILE 90 - HG3 GLN 89 far 0 69 0 - 5.1-9.0 HB ILE 90 - HG2 GLN 89 far 0 71 0 - 5.9-8.4 HG13 ILE 90 - HG2 GLN 89 far 0 100 0 - 5.9-8.6 HG13 ILE 90 - HG3 GLN 89 far 0 99 0 - 6.0-9.6 HB2 GLU 94 - HG3 GLN 89 far 0 81 0 - 6.7-12.6 HB2 GLU 94 - HG2 GLN 89 far 0 84 0 - 7.6-12.2 HB2 GLU 94 - HG2 GLN 96 far 0 63 0 - 7.8-9.6 HB3 GLN 19 - HG3 GLN 89 far 0 81 0 - 8.3-15.7 HG13 ILE 90 - HG2 GLN 86 far 0 59 0 - 8.3-13.7 HG13 ILE 90 - HG2 GLN 96 far 0 83 0 - 8.3-12.4 HB ILE 90 - HG2 GLN 96 far 0 52 0 - 8.3-12.6 HB3 GLN 19 - HG2 GLN 89 far 0 84 0 - 8.9-15.5 HG3 PRO 100 - HG2 GLN 96 far 0 81 0 - 9.0-14.1 HG2 PRO 100 - HG2 GLN 96 far 0 81 0 - 9.3-14.3 HB3 GLN 89 - HG2 GLN 86 far 0 59 0 - 9.6-12.5 HB3 GLU 101 - HG2 GLN 96 far 0 82 0 - 9.7-14.9 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 2.1-3.4 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 - 8.9-11.2 HE21 GLN 89 - HG2 GLN 86 far 0 59 0 - 9.7-14.0 HE21 GLN 86 - HG3 GLN 89 far 0 84 0 - 9.8-11.8 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 9 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 3.4-4.0 3.5=100 H GLY 97 + HG2 GLN 96 OK 52 82 70 90 2.7-5.4 4.9=63, 7213/7209=49...(6) HZ2 TRP 16 - HG2 GLN 89 far 3 59 5 - 4.9-11.1 HZ2 TRP 16 - HG3 GLN 89 far 3 57 5 - 4.4-10.9 HZ3 TRP 16 - HG2 GLN 89 far 0 99 0 - 6.8-12.4 HZ3 TRP 16 - HG3 GLN 89 far 0 97 0 - 6.9-12.3 HZ2 TRP 16 - HG2 GLN 96 far 0 43 0 - 8.3-12.7 HZ3 TRP 16 - HG2 GLN 96 far 0 80 0 - 8.9-14.5 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 2 assignments used, quality = 1.00: * H GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.7-4.6 7578/3.0=77, 4.9=73...(13) H GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.1-4.4 7578/3.0=77, 4.9=73...(14) 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 9 assignments used, quality = 1.00: * HA GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.6-3.9 4.0=73, 3495/1.8=36...(21) HA GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.1-3.9 4.0=73, 3495/1.8=37...(22) HA LYS 88 + HG2 GLN 89 OK 39 98 70 57 3.2-5.6 3401/4.9=33...(7) HA LYS 88 + HG3 GLN 89 OK 29 100 50 58 3.6-6.8 3401/4.9=33, ~10079=10...(8) HA PRO 100 - HG2 GLN 96 far 0 69 0 - 5.7-11.2 HA GLN 19 - HG3 GLN 89 far 0 100 0 - 6.2-13.5 HA PRO 100 - HG3 GLN 96 far 0 56 0 - 6.5-10.6 HA GLN 19 - HG2 GLN 89 far 0 98 0 - 7.0-13.2 HA SER 107 - HG2 GLN 96 far 0 56 0 - 9.4-17.9 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 10 assignments used, quality = 1.00: * HB2 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 63 63 100 100 2.2-3.0 3.0=100 HB3 GLN 96 + HG3 GLN 96 OK 51 51 100 100 2.3-3.0 3.0=100 HB VAL 103 - HG2 GLN 96 far 0 65 0 - 5.5-11.5 HB VAL 103 - HG3 GLN 96 far 0 53 0 - 6.0-10.1 HB3 GLN 86 - HG2 GLN 89 far 0 79 0 - 6.1-8.7 HB3 GLN 86 - HG3 GLN 89 far 0 82 0 - 6.7-9.3 HB2 LEU 17 - HG2 GLN 89 far 0 99 0 - 8.3-14.0 HB2 LEU 17 - HG3 GLN 89 far 0 100 0 - 8.9-14.0 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 20 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 2.2-3.0 3.0=100 HB ILE 90 - HG3 GLN 89 far 0 71 0 - 5.1-9.0 HB ILE 90 - HG2 GLN 89 far 0 69 0 - 5.9-8.4 HG13 ILE 90 - HG2 GLN 89 far 0 99 0 - 5.9-8.6 HG13 ILE 90 - HG3 GLN 89 far 0 100 0 - 6.0-9.6 HB2 GLU 94 - HG3 GLN 89 far 0 84 0 - 6.7-12.6 HB2 GLU 94 - HG3 GLN 96 far 0 41 0 - 7.0-9.3 HB2 GLU 94 - HG2 GLN 89 far 0 81 0 - 7.6-12.2 HG13 ILE 90 - HG3 GLN 96 far 0 56 0 - 7.7-12.9 HB2 GLU 94 - HG2 GLN 96 far 0 51 0 - 7.8-9.6 HB ILE 90 - HG3 GLN 96 far 0 33 0 - 7.9-12.9 HB3 GLN 19 - HG3 GLN 89 far 0 84 0 - 8.3-15.7 HG13 ILE 90 - HG2 GLN 96 far 0 69 0 - 8.3-12.4 HB ILE 90 - HG2 GLN 96 far 0 42 0 - 8.3-12.6 HB3 GLN 19 - HG2 GLN 89 far 0 81 0 - 8.9-15.5 HG3 PRO 100 - HG2 GLN 96 far 0 67 0 - 9.0-14.1 HG2 PRO 100 - HG2 GLN 96 far 0 67 0 - 9.3-14.3 HB3 GLU 101 - HG2 GLN 96 far 0 67 0 - 9.7-14.9 HG3 PRO 100 - HG3 GLN 96 far 0 55 0 - 9.9-13.3 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 2.1-3.4 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 - 8.9-11.2 HE21 GLN 86 - HG3 GLN 89 far 0 87 0 - 9.8-11.8 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 3.4-4.0 3.5=100 HE22 GLN 89 + HG2 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 H GLY 97 + HG3 GLN 96 OK 46 55 95 88 3.4-5.1 4.9=63, 7213/4.8=43...(5) H GLY 97 + HG2 GLN 96 OK 42 68 70 88 2.7-5.4 4.9=63, 7213/4.8=43...(6) HZ2 TRP 16 - HG3 GLN 89 far 3 59 5 - 4.4-10.9 HZ2 TRP 16 - HG2 GLN 89 far 3 57 5 - 4.9-11.1 HZ3 TRP 16 - HG2 GLN 89 far 0 97 0 - 6.8-12.4 HZ3 TRP 16 - HG3 GLN 89 far 0 99 0 - 6.9-12.3 HZ2 TRP 16 - HG3 GLN 96 far 0 27 0 - 7.4-11.8 HZ3 TRP 16 - HG3 GLN 96 far 0 54 0 - 7.8-14.7 HZ2 TRP 16 - HG2 GLN 96 far 0 34 0 - 8.3-12.7 HZ3 TRP 16 - HG2 GLN 96 far 0 66 0 - 8.9-14.5 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 2.3-2.9 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): 3 out of 4 assignments used, quality = 1.00: * HB ILE 90 + HA ILE 90 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 90 + HA ILE 90 OK 71 71 100 100 2.5-4.2 3.8=100 HB2 GLU 94 + HA ILE 90 OK 58 100 60 97 3.3-8.7 ~10117=35, ~10114=35...(18) HB3 GLN 89 - HA ILE 90 poor 18 71 40 62 4.7-6.1 3516/3.0=50, ~9612=15, ~9036=8 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 2.0-3.2 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 2.4-4.1 3.8=100 HG2 GLU 94 + HA ILE 90 OK 94 99 95 100 3.8-8.1 10114/3.2=92...(22) HB3 GLU 94 + HA ILE 90 OK 91 96 95 100 2.6-9.6 ~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 2.5-4.2 3.8=100 HB ILE 90 + HA ILE 90 OK 71 71 100 100 2.4-3.0 3.0=100 HB2 GLU 94 + HA ILE 90 OK 53 84 65 97 3.3-8.7 ~10117=39, ~10114=39...(18) HB3 GLN 89 + HA ILE 90 OK 36 100 45 81 4.7-6.1 3516/3.0=74, ~9612=17, ~9036=9 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 2.2-3.9 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 3 assignments used, quality = 1.00: * HA ILE 90 + HB ILE 90 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 16 - HB ILE 90 far 0 79 0 - 5.6-11.1 HA LEU 12 - HB3 LEU 70 far 0 49 0 - 9.4-10.3 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 3.6-4.0 11285/2.9=68...(14) QD1 ILE 67 + HB3 LEU 70 OK 38 41 100 92 3.4-4.1 8429/3.1=51, 8432=31...(9) HG2 LYS 52 - HB3 LEU 70 far 0 46 0 - 4.8-8.1 QD1 ILE 23 - HB3 LEU 70 far 0 35 0 - 6.9-7.8 HB3 LEU 55 - HB3 LEU 70 far 0 46 0 - 7.5-9.3 QG2 ILE 23 - HB3 LEU 70 far 0 39 0 - 8.9-9.7 QD2 LEU 36 - HB3 LEU 70 far 0 47 0 - 8.9-9.9 QG2 ILE 23 - HB ILE 90 far 0 90 0 - 9.5-14.8 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 2.4-3.0 3.0=100 HB3 GLU 94 + HB ILE 90 OK 82 96 85 100 2.0-7.9 ~10117=33, ~10114=33...(34) HG2 GLU 94 + HB ILE 90 OK 79 99 80 100 2.4-8.0 10114/2.1=64...(35) HG3 GLU 63 - HB3 LEU 70 far 0 25 0 - 7.7-8.7 HG2 GLU 63 - HB3 LEU 70 far 0 24 0 - 7.7-8.8 HB2 GLU 63 - HB3 LEU 70 far 0 24 0 - 9.8-10.8 HB3 GLU 54 - HB3 LEU 70 far 0 48 0 - 9.9-10.8 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 QG2 VAL 21 - HB ILE 90 far 0 65 0 - 6.5-11.4 QD2 LEU 12 - HB3 LEU 70 far 0 29 0 - 6.8-7.9 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 1.9-4.0 4.0=81, 3570/3.2=38...(10) H ILE 23 + QG2 ILE 23 OK 80 80 100 100 2.9-3.3 4.0=79, 3.0/620=53...(11) H ASN 85 - QG2 ILE 90 far 0 91 0 - 8.9-11.3 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 8 assignments used, quality = 1.00: * HA ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.0-3.2 3.2=100 HA TRP 16 - QG2 ILE 90 far 0 79 0 - 5.3-10.3 HA TRP 16 - QG2 ILE 23 far 0 63 0 - 6.1-7.0 HA LEU 12 - QG2 ILE 23 far 0 87 0 - 6.1-6.6 HA HIS 7 - QG2 ILE 28 far 0 100 0 - 6.6-7.4 HA SER 105 - QG2 ILE 23 far 0 84 0 - 8.9-14.0 HA LEU 36 - QG2 ILE 28 far 0 68 0 - 9.4-10.1 HA LEU 12 - QG2 ILE 28 far 0 100 0 - 9.8-10.1 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 13 assignments used, quality = 1.00: * HB ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QG2 ILE 90 OK 79 100 90 88 2.1-4.3 3.0/10117=29...(20) HG13 ILE 90 + QG2 ILE 90 OK 69 71 100 97 2.3-3.2 3.2=89, 2.1/2564=32...(15) HB3 GLN 89 - QG2 ILE 90 far 0 71 0 - 4.6-7.0 HB2 LYS 31 - QG2 ILE 28 far 0 99 0 - 5.2-7.3 HB2 GLN 72 - QG2 ILE 23 far 0 87 0 - 6.1-7.3 HB2 GLN 27 - QG2 ILE 28 far 0 97 0 - 6.3-6.9 HB3 GLN 27 - QG2 ILE 28 far 0 98 0 - 6.8-7.0 HB VAL 6 - QG2 ILE 28 far 0 99 0 - 7.1-10.0 HB VAL 69 - QG2 ILE 23 far 0 81 0 - 7.3-8.4 HB3 LEU 70 - QG2 ILE 23 far 0 48 0 - 8.9-9.7 HB ILE 90 - QG2 ILE 23 far 0 88 0 - 9.5-14.8 HB VAL 69 - QG2 ILE 28 far 0 95 0 - 9.8-11.0 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 2.0-3.2 3.2=100 HG2 GLU 94 + QG2 ILE 90 OK 93 99 95 100 2.5-4.9 10114=78, 1.8/10117=66...(29) HB3 GLU 94 + QG2 ILE 90 OK 91 96 95 99 1.9-5.3 3.0/10117=52...(26) HG2 GLU 110 - QG2 ILE 23 far 0 62 0 - 9.4-25.2 HB3 GLU 54 - QG2 ILE 23 far 0 86 0 - 9.4-10.4 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 14 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 100 99 2.3-3.2 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 68 84 90 91 2.1-4.3 3.0/10117=32...(20) HB3 GLN 89 - QG2 ILE 90 far 0 100 0 - 4.6-7.0 HB2 LYS 31 - QG2 ILE 28 far 0 84 0 - 5.2-7.3 HB2 GLN 72 - QG2 ILE 23 far 0 48 0 - 6.1-7.3 HB2 GLN 27 - QG2 ILE 28 far 0 90 0 - 6.3-6.9 HB3 GLN 27 - QG2 ILE 28 far 0 86 0 - 6.8-7.0 HB VAL 69 - QG2 ILE 23 far 0 78 0 - 7.3-8.4 HB3 GLU 101 - QG2 ILE 23 far 0 86 0 - 8.5-9.8 HB3 LEU 70 - QG2 ILE 23 far 0 87 0 - 8.9-9.7 HG3 PRO 43 - QG2 ILE 23 far 0 65 0 - 9.3-11.8 HB ILE 90 - QG2 ILE 23 far 0 57 0 - 9.5-14.8 HB VAL 69 - QG2 ILE 28 far 0 93 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3555 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.98: QD1 ILE 28 + QG2 ILE 28 OK 86 88 100 98 1.7-1.8 2.1/763=42, 3.2=41...(29) * QD1 ILE 90 + QG2 ILE 90 OK 76 100 100 76 1.8-3.3 3.2=42, 2.1/3554=15...(17) QG2 VAL 21 + QG2 ILE 23 OK 24 51 90 52 2.8-3.4 11149=34, 2.1/11148=10...(7) QD2 LEU 12 - QG2 ILE 23 far 0 57 0 - 3.5-4.2 QG2 VAL 21 - QG2 ILE 90 far 0 65 0 - 6.2-9.7 QD1 ILE 90 - QG2 ILE 23 far 0 88 0 - 8.5-13.3 QD2 LEU 12 - QG2 ILE 90 far 0 71 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (8.79, 2.13, 29.27 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.99: * H ILE 90 + HG12 ILE 90 OK 98 100 100 98 1.9-4.7 4.7=76, 3570/2.1=61...(7) H GLU 63 + HB2 GLU 63 OK 58 58 100 100 2.4-2.6 4.0=100 H ILE 90 - HB3 GLU 94 far 0 95 0 - 5.2-9.1 H ASN 85 - HG12 ILE 90 far 0 91 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (1.99, 2.13, 29.27 ppm; 2.59 A): 5 out of 14 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 85 100 100 85 2.4-3.0 3.0=64, 4.0/3556=10...(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 HB ILE 90 + HB3 GLU 94 OK 47 95 60 84 2.0-7.9 2611/3.0=13, ~10117=11...(32) HG13 ILE 90 - HB3 GLU 94 poor 16 63 25 - 2.0-8.1 HB2 GLU 94 - HG12 ILE 90 far 0 100 0 - 4.1-6.5 HB3 GLN 89 - HG12 ILE 90 far 0 71 0 - 5.8-9.1 HB VAL 69 - HB3 GLU 54 far 0 94 0 - 8.1-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 63 0 - 8.2-13.7 HB3 GLN 27 - HB3 GLU 54 far 0 98 0 - 9.2-10.7 HB2 GLN 27 - HB3 GLU 54 far 0 96 0 - 9.3-10.5 HB3 LEU 70 - HB2 GLU 63 far 0 30 0 - 9.8-10.8 HB3 LEU 70 - HB3 GLU 54 far 0 59 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 4 out of 12 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 ILE 90 + HB3 GLU 94 OK 95 95 100 100 1.9-5.3 10117/3.0=60...(27) QD1 ILE 67 + HB2 GLU 63 OK 50 50 100 100 4.6-5.2 9750/3.0=67, ~9756=52...(18) QD2 LEU 36 + HB3 GLU 54 OK 36 98 55 68 4.7-6.0 8247/9189=35...(5) HB3 LEU 55 - HB3 GLU 54 far 5 96 5 - 5.3-6.2 QG2 VAL 69 - HB3 GLU 54 far 0 99 0 - 5.9-6.9 HG2 LYS 52 - HB3 GLU 54 far 0 96 0 - 6.1-7.4 QD1 ILE 23 - HB3 GLU 54 far 0 80 0 - 6.8-7.9 QG2 VAL 69 - HB2 GLU 63 far 0 60 0 - 8.3-9.1 HB3 LEU 55 - HB2 GLU 63 far 0 56 0 - 8.4-9.6 QD1 ILE 67 - HB3 GLU 54 far 0 89 0 - 9.0-10.6 QG2 ILE 23 - HB3 GLU 54 far 0 87 0 - 9.4-10.4 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): 6 out of 15 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 57 71 100 80 2.4-3.0 3.0=56, 4.0/3556=9...(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 OK 29 63 60 77 2.0-7.9 ~10117=10, ~10114=10...(31) HG13 ILE 90 - HB3 GLU 94 poor 19 95 20 - 2.0-8.1 HB2 GLU 94 - HG12 ILE 90 far 0 84 0 - 4.1-6.5 HB3 GLN 89 - HG12 ILE 90 far 0 100 0 - 5.8-9.1 HB VAL 69 - HB3 GLU 54 far 0 92 0 - 8.1-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 95 0 - 8.2-13.7 HB3 GLN 27 - HB3 GLU 54 far 0 84 0 - 9.2-10.7 HB2 GLN 27 - HB3 GLU 54 far 0 88 0 - 9.3-10.5 HB3 LEU 70 - HB2 GLU 63 far 0 59 0 - 9.8-10.8 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.9-10.8 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 5 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 94 95 100 100 1.9-4.8 10115/3.0=63...(25) QG2 VAL 21 - HG12 ILE 90 far 0 65 0 - 7.1-12.3 QG2 VAL 21 - HB3 GLU 94 far 0 57 0 - 9.1-13.5 QD2 LEU 12 - HB3 GLU 54 far 0 69 0 - 9.9-11.3 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 2.4-2.6 6823=98, 6822/1.8=80...(12) * H ILE 90 + HG13 ILE 90 OK 73 100 85 86 1.9-4.5 4.7=45, 3570/2.1=40...(5) H ILE 90 - HB2 GLU 94 far 0 82 0 - 5.7-8.1 H ASN 85 - HG13 ILE 90 far 0 91 0 - 9.5-14.6 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): 3 out of 21 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 90 + HB2 GLU 94 OK 81 82 100 99 2.1-4.3 10117/3.0=54...(21) QD2 LEU 36 + HB2 GLU 54 OK 75 99 100 76 3.6-4.8 8247/9192=34, 9169=23...(9) QD1 ILE 67 - HB3 GLU 63 far 13 87 15 - 5.0-5.4 HB3 LEU 55 - HB2 GLU 54 far 5 97 5 - 5.1-5.7 QG2 VAL 69 - HB2 GLN 72 far 3 61 5 - 5.1-7.3 QD1 ILE 23 - HB2 GLN 72 far 0 44 0 - 5.9-8.0 QG2 ILE 23 - HB2 GLN 72 far 0 49 0 - 6.1-7.3 QG2 VAL 69 - HB2 GLU 54 far 0 100 0 - 6.1-7.0 QG2 VAL 69 - HB3 GLU 101 far 0 99 0 - 7.4-9.0 QD1 ILE 11 - HB3 GLU 101 far 0 94 0 - 7.5-9.8 HG2 LYS 52 - HB2 GLU 54 far 0 97 0 - 7.6-8.7 QD1 ILE 23 - HB2 GLU 54 far 0 81 0 - 7.9-9.0 QG2 VAL 69 - HB3 GLU 63 far 0 97 0 - 8.2-9.0 QG2 ILE 23 - HB3 GLU 101 far 0 87 0 - 8.5-9.8 QD1 ILE 11 - HB2 GLN 72 far 0 55 0 - 8.7-10.4 HB3 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.1-10.2 QD1 ILE 23 - HB3 GLU 101 far 0 79 0 - 9.2-10.5 QD1 ILE 67 - HB2 GLN 72 far 0 51 0 - 9.2-10.6 QD2 LEU 36 - HB2 GLN 72 far 0 59 0 - 9.3-11.8 QD1 ILE 67 - HB2 GLU 54 far 0 91 0 - 9.5-11.2 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 11 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 3.0-3.0 3.0=51, 2610/3.0=27...(20) 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 53 58 100 91 2.9-3.0 3.0=52, 1.8/1982=26...(18) HG2 GLU 63 + HB3 GLU 63 OK 53 56 100 93 2.2-2.5 3.0=52, 1.8/1989=25...(20) HB3 GLU 94 - HG13 ILE 90 poor 19 96 20 - 2.0-8.1 HG2 GLU 94 - HG13 ILE 90 far 15 99 15 - 2.3-7.7 HG12 ILE 90 - HB2 GLU 94 far 0 82 0 - 4.1-6.5 HG2 GLU 110 - HB2 GLU 54 far 0 76 0 - 7.4-34.2 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 9 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 78 82 95 100 1.9-5.5 10115/3.0=76...(22) QD2 LEU 12 + HB3 GLU 101 OK 45 69 100 65 3.7-5.2 8780/9673=32...(8) QD2 LEU 12 + HB2 GLN 72 OK 37 37 100 100 1.9-2.9 8075=48, 8776/3.0=46...(26) QG2 VAL 21 - HG13 ILE 90 far 0 65 0 - 7.0-12.0 QD1 ILE 28 - HB3 GLU 101 far 0 87 0 - 8.4-10.1 QG2 VAL 21 - HB2 GLN 72 far 0 33 0 - 9.1-10.2 QD1 ILE 28 - HB2 GLN 72 far 0 49 0 - 9.7-11.3 QG2 VAL 21 - HB2 GLU 94 far 0 47 0 - 9.8-12.3 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 1.9-4.4 4.9=92, 3556/2.1=54...(5) H ASN 85 - QD1 ILE 90 far 0 91 0 - 8.4-12.4 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 6 assignments used, quality = 1.00: * HA ILE 90 + QD1 ILE 90 OK 100 100 100 100 1.9-4.2 4.2=100 HA TRP 16 - QD1 ILE 90 poor 12 79 30 51 6.0-10.1 7.6/10686=29...(4) HA LEU 12 - QD1 ILE 28 far 0 64 0 - 7.7-8.4 HA HIS 7 - QD1 ILE 28 far 0 64 0 - 8.2-9.2 HA SER 105 - QD1 ILE 90 far 0 99 0 - 9.3-14.8 HA LEU 36 - QD1 ILE 28 far 0 37 0 - 9.7-10.6 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 12 assignments used, quality = 1.00: * HB ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 93 100 95 98 1.9-5.5 3.0/10115=53...(22) HG13 ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB3 GLN 89 - QD1 ILE 90 far 0 71 0 - 5.1-8.1 HB2 LYS 31 - QD1 ILE 28 far 0 62 0 - 6.4-9.4 HB2 GLN 27 - QD1 ILE 28 far 0 60 0 - 6.9-7.4 HB3 GLN 27 - QD1 ILE 28 far 0 62 0 - 7.0-7.6 HB VAL 69 - QD1 ILE 28 far 0 58 0 - 8.2-9.7 HB3 PRO 100 - QD1 ILE 28 far 0 62 0 - 8.6-10.8 HB VAL 6 - QD1 ILE 28 far 0 63 0 - 9.5-11.8 HB2 GLN 72 - QD1 ILE 28 far 0 64 0 - 9.7-11.3 HG2 PRO 100 - QD1 ILE 28 far 0 48 0 - 9.8-11.8 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 8 assignments used, quality = 0.97: * QG2 ILE 90 + QD1 ILE 90 OK 82 100 100 82 1.8-3.3 3.2=50, 3554/2.1=17...(17) QG2 ILE 28 + QD1 ILE 28 OK 63 64 100 99 1.7-1.8 3.2=49, 763/2.1=47...(29) QD1 ILE 11 + QD1 ILE 28 OK 53 58 95 95 1.8-3.5 167/8762=36, 2.1/8763=33...(16) QG1 VAL 29 - QD1 ILE 28 far 0 44 0 - 6.3-6.6 QD2 LEU 36 - QD1 ILE 28 far 0 62 0 - 7.0-7.8 QG2 VAL 69 - QD1 ILE 28 far 0 64 0 - 7.7-8.9 QG2 ILE 23 - QD1 ILE 90 far 0 90 0 - 8.5-13.3 QD2 LEU 109 - QD1 ILE 28 far 0 46 0 - 8.9-22.3 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 96 96 100 100 1.9-4.8 3.0/10115=64...(25) HG2 GLU 94 + QD1 ILE 90 OK 89 99 90 100 1.9-6.4 10115=98, 1.8/10118=70...(26) 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 11 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QD1 ILE 90 OK 79 84 95 99 1.9-5.5 3.0/10115=57...(22) HB ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-3.2 3.2=100 HB3 GLN 89 - QD1 ILE 90 far 0 100 0 - 5.1-8.1 HB2 LYS 31 - QD1 ILE 28 far 0 48 0 - 6.4-9.4 HB2 GLN 27 - QD1 ILE 28 far 0 53 0 - 6.9-7.4 HB3 GLN 27 - QD1 ILE 28 far 0 49 0 - 7.0-7.6 HB VAL 69 - QD1 ILE 28 far 0 56 0 - 8.2-9.7 HB3 GLU 101 - QD1 ILE 28 far 0 63 0 - 8.4-10.1 HB2 GLN 72 - QD1 ILE 28 far 0 32 0 - 9.7-11.3 HG2 PRO 100 - QD1 ILE 28 far 0 62 0 - 9.8-11.8 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 - 8.7-10.5 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 3.0-3.0 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 2.4-2.5 3.0=100 HB3 ASN 71 - HA PHE 99 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3789 from cnoeabs.peaks (7.31, 5.11, 54.68 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HA PHE 99 OK 100 100 100 100 1.9-2.9 3.0=100 QE PHE 104 - HA PHE 99 far 0 100 0 - 4.8-6.0 QE PHE 79 - HA PHE 99 far 0 100 0 - 7.0-9.0 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 2.5-2.7 3.3=100 HZ PHE 79 - HB2 PHE 99 far 0 99 0 - 8.3-10.1 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 3.0-3.0 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 3 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 - 9.1-12.2 HB3 ASN 71 - HB2 PHE 99 far 0 99 0 - 9.8-12.2 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 2.3-2.4 2.7=100 QE PHE 104 + HB2 PHE 99 OK 99 100 100 99 2.0-4.2 ~10845=38, 2.2/11117=38...(17) QE PHE 79 - HB2 PHE 99 far 0 100 0 - 6.6-8.3 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 3.7-3.8 3.3=100 HZ PHE 79 - HB3 PHE 99 far 0 99 0 - 9.3-10.8 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 2.4-2.5 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 2.4-2.8 2.7=100 QE PHE 104 + HB3 PHE 99 OK 44 100 45 98 3.3-5.6 2.2/11116=37...(17) QE PHE 79 - HB3 PHE 99 far 0 100 0 - 7.5-9.1 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 2.4-2.6 2776=100, 1.8/2778=81...(12) 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 1.9-1.9 2778=100, 1.8/2776=76...(13) 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 2 assignments used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-3.9 4.0=100 HB3 ASN 68 - HD2 HIS 7 far 0 59 0 - 9.5-16.3 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): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 100 100 3.2-3.2 3.7=100 HA ASP 26 - QD PHE 10 far 10 99 10 - 5.3-5.9 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 - 7.7-9.2 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 90 99 100 91 3.8-4.9 1.8/10728=45...(6) HG3 GLN 72 - QD PHE 10 far 0 84 0 - 8.4-10.0 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 27 100 35 78 3.7-4.7 9587/8241=25...(13) HZ3 TRP 60 - QD PHE 10 far 4 71 5 - 3.9-4.9 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 5 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 - 6.3-7.5 H LYS 58 - QE PHE 10 far 0 66 0 - 6.5-7.5 HE22 GLN 72 - QE PHE 10 far 0 95 0 - 9.4-13.4 QE PHE 40 - QE PHE 10 far 0 91 0 - 9.5-10.6 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 far 4 88 5 - 3.7-4.7 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 70 100 95 74 3.3-5.1 5664/2.2=28, 5512/3.8=22...(9) HZ3 TRP 60 + HZ PHE 10 OK 51 71 100 72 1.9-3.4 5656/2.2=21, ~5664=14...(11) 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 2.5-3.8 3.9=100 HB3 PHE 99 - HD1 TRP 16 far 0 95 0 - 8.5-14.9 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 8 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 0 69 0 - 6.4-13.5 HB2 SER 105 - HD1 TRP 16 far 0 71 0 - 6.6-13.3 HA TRP 80 - HD1 TRP 16 far 0 100 0 - 7.9-9.7 HA LYS 98 - HD1 TRP 16 far 0 71 0 - 9.3-14.0 HA3 GLY 97 - HD1 TRP 16 far 0 99 0 - 9.4-13.8 HA ALA 73 - HD1 TRP 16 far 0 71 0 - 9.8-15.2 HB2 PHE 79 - HD1 TRP 16 far 0 98 0 - 9.9-13.8 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 - 8.3-14.9 H GLY 97 - HE3 TRP 16 far 0 98 0 - 8.5-12.0 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 2.5-5.2 9920/10880=49, ~11093=46...(12) H LYS 84 - HZ3 TRP 16 far 9 89 10 - 6.2-9.1 H GLU 94 - HZ3 TRP 16 far 0 69 0 - 8.2-12.0 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 3 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 - 9.1-12.7 HZ3 TRP 42 - HZ3 TRP 16 far 0 95 0 - 10.0-14.9 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 1 assignment used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 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 - 8.8-12.5 H GLY 97 - HH2 TRP 16 far 0 97 0 - 9.1-10.8 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 - 8.8-12.5 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 - 8.0-11.7 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 2.1-2.9 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 2.3-2.7 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 2.3-2.6 2.5=100 HB3 TRP 48 - QD PHE 40 far 0 99 0 - 6.4-7.6 HA ILE 77 - QD PHE 40 far 0 100 0 - 9.4-10.3 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, 10768/9220=12...(12) 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 - 5.4-6.7 HD1 TRP 16 - QE PHE 99 far 0 60 0 - 5.4-11.5 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): 1 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 far 14 91 15 - 4.7-6.7 HG2 GLN 50 - QD PHE 41 far 0 100 0 - 7.2-9.8 HG3 GLN 19 - QD PHE 41 far 0 99 0 - 7.5-11.3 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 HD22 ASN 108 - QD PHE 41 far 0 95 0 - 7.6-29.3 HE22 GLN 19 - QD PHE 41 far 0 67 0 - 7.6-12.6 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 H LEU 17 - QE PHE 41 far 0 88 0 - 4.8-7.8 HE22 GLN 19 - QE PHE 41 far 0 63 0 - 6.2-11.9 HH2 TRP 80 - QE PHE 41 far 0 88 0 - 8.3-10.8 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 0 100 0 - 6.6-8.8 HZ2 TRP 80 - QE PHE 41 far 0 89 0 - 7.1-10.2 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 HD22 ASN 108 - HZ PHE 41 far 4 87 5 - 5.1-32.6 HE22 GLN 19 - HZ PHE 41 far 0 59 0 - 6.9-14.0 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: * HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.6-3.9 3.9=100 HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.7-3.8 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 5 100 5 - 6.3-10.7 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: HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.6-3.9 3.9=100 * HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.7-3.8 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 5 100 5 - 6.3-10.7 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 HE3 TRP 80 - HE3 TRP 42 far 0 68 0 - 7.2-12.7 HE22 GLN 50 - HE3 TRP 42 far 0 96 0 - 7.5-12.1 HE22 GLN 81 - HE3 TRP 42 far 0 100 0 - 8.2-12.9 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 2 assignments used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H PHE 79 - HZ3 TRP 42 far 0 100 0 - 8.5-12.7 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 - 5.9-10.4 HE3 TRP 80 - HZ3 TRP 42 far 0 84 0 - 6.8-13.0 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 7 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 40 38 2.7-13.8 ~10777=13, ~10723=12...(5) HE3 TRP 48 - HZ2 TRP 42 far 0 100 0 - 6.2-11.8 H ASN 20 - HZ2 TRP 42 far 0 65 0 - 8.2-14.7 QE PHE 79 - HZ2 TRP 42 far 0 75 0 - 8.9-16.6 QE PHE 104 - HZ2 TRP 42 far 0 65 0 - 9.1-16.2 QD PHE 99 - HZ2 TRP 42 far 0 84 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.68 ppm; 3.35 A): 1 out of 11 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 poor 18 46 70 56 3.3-5.1 5518=18, 3.8/5512=14...(9) HE3 TRP 60 - HH2 TRP 60 far 0 27 0 - 4.3-4.3 HE3 TRP 80 - HH2 TRP 42 far 0 67 0 - 4.9-12.9 HE22 GLN 81 - HH2 TRP 42 far 0 100 0 - 6.2-12.9 QE PHE 104 - HH2 TRP 42 far 0 85 0 - 8.4-16.0 HZ2 TRP 48 - HH2 TRP 42 far 0 95 0 - 9.2-12.8 H ASN 20 - HH2 TRP 42 far 0 85 0 - 9.3-14.8 QD PHE 99 - HH2 TRP 42 far 0 67 0 - 9.4-15.3 HH2 TRP 16 - HH2 TRP 42 far 0 91 0 - 9.7-15.3 QE PHE 79 - HH2 TRP 42 far 0 77 0 - 9.8-15.2 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 3 assignments used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H GLU 75 - HH2 TRP 42 far 0 85 0 - 9.1-12.3 H LEU 83 - HH2 TRP 42 far 0 95 0 - 9.5-14.9 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 28 30 100 95 4.0-4.7 3.6/1874=40, 4.3/1884=32...(13) HD2 HIS 7 - HE3 TRP 60 far 0 45 0 - 7.9-12.3 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 - 7.2-13.5 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 1 assignment used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 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 - 9.2-11.2 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 - 9.7-13.7 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 - 8.5-10.7 Violated in 1 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 2.8-4.0 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 2.8-4.0 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 2 assignments used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 100 100 4.2-4.5 4.5=100 HA SER 4 - HD1 TRP 60 far 0 93 0 - 8.0-20.8 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 0 65 0 - 6.3-7.9 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 3.8-3.9 3.9=100 HA GLU 56 - HD1 TRP 60 far 0 73 0 - 9.1-9.7 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): 2 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 21 84 45 54 3.7-4.7 5516=17, 5664/4.3=12...(9) HH2 TRP 60 - HE3 TRP 60 far 0 70 0 - 4.3-4.3 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): 1 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 far 15 99 15 - 3.8-5.1 HZ3 TRP 60 - HZ2 TRP 60 far 0 61 0 - 4.3-4.3 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 - 9.6-10.4 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 2.0-3.0 3.7=100 HA TRP 16 - QD PHE 79 far 0 77 0 - 6.7-8.7 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 2.3-2.7 2.4=100 HA TRP 80 + QD PHE 79 OK 94 94 100 100 2.8-4.4 10006=72, 2.9/7160=70...(27) HA LYS 98 - QD PHE 79 far 0 89 0 - 6.5-8.2 HB3 TRP 16 - QD PHE 79 far 0 98 0 - 7.3-9.5 HA ALA 73 - QD PHE 79 far 0 89 0 - 8.2-9.3 HA LYS 84 - QD PHE 79 far 0 95 0 - 8.6-9.8 HA3 GLY 97 - QD PHE 79 far 0 90 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (3.67, 7.68, 132.28 ppm; 5.13 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 14 92 15 - 5.2-6.8 HA GLN 96 - QD PHE 79 far 0 79 0 - 7.6-10.8 HA2 GLY 97 - QD PHE 79 far 0 100 0 - 9.3-11.3 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 8 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 30 100 30 99 3.6-5.5 10846=71, 2.2/10841=44...(22) QE PHE 104 - QD PHE 79 far 10 100 10 - 4.2-7.0 HE22 GLN 86 - QD PHE 79 far 3 67 5 - 4.1-6.2 HE3 TRP 80 - QD PHE 79 far 0 100 0 - 5.9-7.6 HH2 TRP 42 - QD PHE 79 far 0 75 0 - 8.3-13.5 HE22 GLN 81 - QD PHE 79 far 0 84 0 - 9.3-10.7 H ASN 20 - QD PHE 79 far 0 100 0 - 9.9-12.8 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 33 92 55 66 2.4-7.5 4.2/8838=30...(9) HE3 TRP 16 - QE PHE 79 far 15 100 15 - 4.4-8.1 QD PHE 79 - QE PHE 104 far 14 92 15 - 4.2-7.0 H GLU 94 - QE PHE 79 far 0 63 0 - 6.1-9.0 H GLU 94 - QE PHE 104 far 0 53 0 - 6.8-8.8 H LYS 84 - QE PHE 79 far 0 85 0 - 7.1-8.1 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 9 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 35 91 85 45 2.8-4.4 3.3/3796=12, ~11116=10...(7) HE22 GLN 86 - QE PHE 79 far 0 91 0 - 3.9-5.7 H PHE 99 - QE PHE 79 far 0 100 0 - 5.9-7.8 HZ PHE 79 - QE PHE 104 far 0 92 0 - 6.6-9.8 HZ3 TRP 80 - QE PHE 79 far 0 67 0 - 8.4-11.3 HZ3 TRP 80 - QE PHE 104 far 0 57 0 - 8.4-13.2 HH2 TRP 42 - QE PHE 104 far 0 73 0 - 8.4-16.0 HH2 TRP 42 - QE PHE 79 far 0 85 0 - 9.8-15.2 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 0 67 0 - 4.8-6.8 QD PHE 99 - HZ PHE 79 far 0 100 0 - 6.0-7.6 QE PHE 104 - HZ PHE 79 far 0 100 0 - 6.6-9.8 HE3 TRP 80 - HZ PHE 79 far 0 100 0 - 8.3-11.7 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 8 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HZ3 TRP 80 poor 10 71 35 40 1.9-8.3 3.5/10650=21...(4) H ASN 20 - HZ3 TRP 80 far 10 99 10 - 4.2-8.4 HH2 TRP 42 - HZ3 TRP 80 far 9 87 10 - 4.3-13.1 HZ3 TRP 42 - HZ3 TRP 80 far 0 65 0 - 5.8-14.6 QE PHE 79 - HZ3 TRP 80 far 0 100 0 - 8.4-11.3 QE PHE 104 - HZ3 TRP 80 far 0 99 0 - 8.4-13.2 HE22 GLN 86 - HZ3 TRP 80 far 0 81 0 - 9.6-12.1 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 2 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 69 94 75 98 3.0-11.4 10712=75, 2.6/10777=64...(8) 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 - 7.9-12.0 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 6 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=28...(6) H ASN 20 + HZ2 TRP 80 OK 78 98 80 100 2.6-8.1 8114=92, 3.6/10513=59...(8) HE22 GLN 81 - HZ2 TRP 80 poor 13 71 30 61 4.7-10.4 9446/11007=51...(4) HH2 TRP 42 - HZ2 TRP 80 far 4 86 5 - 5.2-12.6 HZ3 TRP 42 - HZ2 TRP 80 far 0 65 0 - 6.4-13.1 QE PHE 79 - HZ2 TRP 80 far 0 100 0 - 9.6-11.7 Violated in 4 structures by 0.08 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 - 9.1-13.5 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 - 6.5-9.4 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 49 98 50 99 4.2-6.8 8114/2.5=91...(5) HE22 GLN 81 - HH2 TRP 80 poor 17 71 45 52 2.8-8.7 9446/11242=23...(5) HH2 TRP 42 - HH2 TRP 80 far 0 87 0 - 6.4-12.6 HZ3 TRP 42 - HH2 TRP 80 far 0 65 0 - 7.4-14.1 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 - 8.8-12.7 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 far 14 94 15 - 3.9-9.5 HZ PHE 41 - HH2 TRP 80 far 0 90 0 - 9.9-13.1 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 1.9-2.9 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 2 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 5 99 5 - 4.5-8.4 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 9 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 52 100 60 87 3.2-5.2 2.2/10841=38, ~10846=30...(14) QE PHE 104 - QE PHE 99 poor 20 100 25 80 3.9-5.6 ~10845=30, ~11106=26...(12) HZ3 TRP 42 - QE PHE 40 far 0 67 0 - 6.9-13.1 HE22 GLN 86 - QE PHE 99 far 0 65 0 - 7.9-10.4 HE3 TRP 80 - QE PHE 99 far 0 99 0 - 8.3-10.3 HH2 TRP 42 - QE PHE 40 far 0 60 0 - 8.6-14.0 HE3 TRP 48 - QE PHE 40 far 0 53 0 - 8.6-9.9 HH2 TRP 42 - QE PHE 99 far 0 73 0 - 9.1-14.1 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 HE21 GLN 72 - QE PHE 99 far 0 85 0 - 6.0-9.9 QD PHE 41 - QE PHE 40 far 0 62 0 - 7.1-8.4 QE PHE 41 - QE PHE 40 far 0 55 0 - 8.4-9.8 H LEU 17 - QE PHE 99 far 0 99 0 - 9.0-11.8 HD22 ASN 108 - QE PHE 40 far 0 74 0 - 9.4-26.0 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 84 100 85 99 3.6-6.2 4.4/9992=51...(12) QE PHE 104 - HZ PHE 99 far 0 100 0 - 5.5-7.5 HE22 GLN 86 - HZ PHE 99 far 0 65 0 - 7.6-11.2 HE3 TRP 80 - HZ PHE 99 far 0 100 0 - 8.8-12.0 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 - 6.6-12.1 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 2.1-3.2 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 2.3-2.5 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 2.3-2.5 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): 1 out of 5 assignments used, quality = 0.97: * QE PHE 104 + QD PHE 104 OK 97 97 100 100 2.2-2.2 2.2=100 QD PHE 99 - QD PHE 104 far 15 97 15 - 3.5-6.2 QE PHE 79 - QD PHE 104 far 0 98 0 - 5.7-9.2 HE3 TRP 80 - QD PHE 104 far 0 97 0 - 7.9-12.7 HH2 TRP 42 - QD PHE 104 far 0 74 0 - 9.1-18.0 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 11 82 25 52 2.5-8.2 3.9/8838=31, 3.9/10928=8...(7) QD PHE 104 - QE PHE 79 far 0 100 0 - 5.7-9.2 HD1 TRP 16 - QE PHE 79 far 0 94 0 - 6.6-9.9 HD21 ASN 85 - QE PHE 79 far 0 61 0 - 7.5-11.0 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): 1 out of 3 assignments used, quality = 0.91: * HZ PHE 104 + QE PHE 104 OK 91 91 100 100 2.2-2.2 2.2=100 HZ PHE 104 - QE PHE 79 far 15 100 15 - 4.7-7.7 HD1 TRP 42 - QE PHE 104 far 0 75 0 - 10.0-15.7 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 11 83 25 51 4.6-10.3 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 2.0-3.3 10845=70, 10168/10504=33...(15) QE PHE 79 - HZ PHE 104 far 0 93 0 - 4.7-7.7 HE3 TRP 80 - HZ PHE 104 far 0 92 0 - 8.5-13.0 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 = 0.77: QE PHE 10 + HB THR 8 OK 56 93 65 93 3.6-5.4 2.2/8694=57, ~8025=47...(7) HZ3 TRP 60 + HB THR 8 OK 48 99 100 49 3.3-4.3 8024/2.1=31, ~8023=13...(4) HH2 TRP 60 - HB THR 8 far 0 82 0 - 5.3-6.5 HD1 TRP 60 - HB THR 8 far 0 65 0 - 8.4-9.6 Violated in 2 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (8.18, 1.08, 21.11 ppm; 3.44 A): 0 out of 3 assignments used, quality = 0.00: H VAL 29 - QG2 THR 8 far 0 96 0 - 4.4-4.8 H PHE 10 - QG2 THR 8 far 0 100 0 - 4.5-5.4 H VAL 6 - QG2 THR 8 far 0 63 0 - 6.7-7.6 Violated in 20 structures by 0.75 A. Peak 8023 from cnoeabs.peaks (7.33, 1.08, 21.11 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.80: HZ PHE 10 + QG2 THR 8 OK 71 98 95 76 2.9-4.6 3.8/8025=44, 2.2/8024=29...(7) HE3 TRP 60 + QG2 THR 8 OK 31 71 95 45 3.3-4.6 2.5/8024=25, ~8021=15...(4) Violated in 4 structures by 0.02 A. Peak 8024 from cnoeabs.peaks (7.23, 1.08, 21.11 ppm; 3.29 A): 3 out of 4 assignments used, quality = 0.95: QE PHE 10 + QG2 THR 8 OK 73 90 90 91 3.0-4.2 2.2/8025=55, 2.2/8023=39...(13) HZ3 TRP 60 + QG2 THR 8 OK 67 99 100 67 1.9-3.1 8021/2.1=22, 2.5/8023=16...(10) HH2 TRP 60 + QG2 THR 8 OK 45 77 85 68 3.2-4.5 10811/8168=19...(11) HD1 TRP 60 - QG2 THR 8 far 0 71 0 - 7.1-8.3 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 = 0.87: QD PHE 10 + QG2 THR 8 OK 87 100 90 97 3.7-4.7 8694/2.1=41...(14) HD21 ASN 68 - QG2 THR 8 far 0 100 0 - 7.7-9.5 H LYS 58 - QG2 THR 8 far 0 63 0 - 9.2-10.1 Violated in 20 structures by 0.49 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 1.9-4.5 10325=87, 1.7/8168=76...(12) Violated in 0 structures by 0.00 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 4.0-5.1 3.0/10280=73...(10) HB3 SER 9 + QG2 THR 8 OK 88 100 90 98 4.5-5.5 3.0/10280=73...(8) HB3 SER 34 + QG2 THR 8 OK 84 99 85 100 4.6-5.9 10350/8030=90...(9) HA2 GLY 30 - QG2 THR 8 far 0 75 0 - 6.0-7.1 HA GLU 63 - QG2 THR 8 far 0 77 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 8030 from cnoeabs.peaks (0.72, 1.08, 21.11 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 29 + QG2 THR 8 OK 99 100 100 99 2.6-3.3 8196=70, 2.1/9061=41...(16) QG1 VAL 29 - QG2 THR 8 far 4 79 5 - 3.8-4.8 Violated in 14 structures by 0.14 A. Peak 8031 from cnoeabs.peaks (1.96, 1.08, 21.11 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.93: HB2 GLN 27 + QG2 THR 8 OK 93 99 95 98 3.1-4.5 3.0/8032=51, 3.0/8693=44...(15) HB3 GLN 27 - QG2 THR 8 far 10 98 10 - 4.4-5.2 HB VAL 6 - QG2 THR 8 far 0 81 0 - 4.6-6.5 HB2 LYS 31 - QG2 THR 8 far 0 98 0 - 7.4-10.5 HB VAL 69 - QG2 THR 8 far 0 100 0 - 9.1-10.6 HB2 GLU 54 - QG2 THR 8 far 0 99 0 - 9.5-11.0 Violated in 17 structures by 0.35 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 2.2-3.6 8194/8030=65...(16) HG2 PRO 35 - QG2 THR 8 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 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 + HB2 SER 9 OK 99 100 100 100 2.0-3.5 8704/3.0=49...(24) HB ILE 28 + HB3 SER 9 OK 99 100 100 99 1.9-3.6 8704/3.0=49, 8171=45...(23) QB ALA 62 - HB3 SER 9 far 0 63 0 - 6.7-8.4 HB ILE 11 - HB2 SER 9 far 0 94 0 - 7.2-9.0 QB ALA 62 - HB2 SER 9 far 0 63 0 - 7.2-9.2 HB ILE 11 - HB3 SER 9 far 0 94 0 - 7.3-9.4 HD3 LYS 31 - HB2 SER 9 far 0 98 0 - 8.6-15.9 HD3 LYS 31 - HB3 SER 9 far 0 99 0 - 9.3-16.9 HD2 LYS 31 - HB2 SER 9 far 0 98 0 - 9.6-15.8 HD2 LYS 31 - HB3 SER 9 far 0 99 0 - 9.7-16.7 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 100 100 100 100 2.1-3.6 6360/9049=42, 8174=38...(23) QG2 ILE 28 + HB3 SER 9 OK 99 100 100 99 2.2-4.0 8174=38, 2.1/8036=33...(22) QD1 ILE 11 - HB2 SER 9 far 0 97 0 - 4.8-6.3 QD1 ILE 11 - HB3 SER 9 far 0 98 0 - 4.9-7.2 QD2 LEU 36 - HB2 SER 9 far 0 98 0 - 7.1-8.3 QG1 VAL 29 - HB3 SER 9 far 0 82 0 - 7.2-9.1 QG1 VAL 29 - HB2 SER 9 far 0 82 0 - 7.2-8.4 QD2 LEU 36 - HB3 SER 9 far 0 99 0 - 7.3-8.8 QG2 VAL 69 - HB3 SER 9 far 0 100 0 - 7.4-9.3 QG2 VAL 69 - HB2 SER 9 far 0 100 0 - 7.9-9.3 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 2.0-3.5 8704/3.0=51, 8171=47...(24) HB ILE 28 + HB3 SER 9 OK 99 100 100 100 1.9-3.6 8704/3.0=51, 8171=47...(23) QB ALA 62 - HB3 SER 9 far 0 63 0 - 6.7-8.4 HB ILE 11 - HB2 SER 9 far 0 94 0 - 7.2-9.0 QB ALA 62 - HB2 SER 9 far 0 63 0 - 7.2-9.2 HB ILE 11 - HB3 SER 9 far 0 94 0 - 7.3-9.4 HD3 LYS 31 - HB2 SER 9 far 0 99 0 - 8.6-15.9 HD3 LYS 31 - HB3 SER 9 far 0 98 0 - 9.3-16.9 HD2 LYS 31 - HB2 SER 9 far 0 99 0 - 9.6-15.8 HD2 LYS 31 - HB3 SER 9 far 0 98 0 - 9.7-16.7 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 = 1.00: QD1 ILE 28 + HB2 SER 9 OK 97 98 100 99 2.0-3.5 8170=40, 6363/9049=36...(24) QD1 ILE 28 + HB3 SER 9 OK 96 97 100 98 2.5-3.9 8170=40, 8170/1.8=32...(22) QG2 VAL 29 - HB3 SER 9 far 0 77 0 - 6.2-7.8 QG2 VAL 29 - HB2 SER 9 far 0 77 0 - 6.2-7.4 Violated in 0 structures by 0.00 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 2.3-2.7 8950=100, 8154/1.8=85...(12) HG13 ILE 28 - HB3 PHE 10 far 0 94 0 - 4.9-6.2 QG2 THR 37 - HB3 PHE 10 far 0 85 0 - 5.6-6.2 QG1 VAL 25 - HB3 ASP 65 far 0 72 0 - 7.1-8.2 QG1 VAL 76 - HE2 LYS 84 far 0 35 0 - 8.4-12.2 QG2 THR 37 - HB3 ASP 65 far 0 55 0 - 9.2-10.5 HG13 ILE 28 - HB3 ASP 65 far 0 63 0 - 9.3-11.2 QG1 VAL 14 - HE2 LYS 84 far 0 43 0 - 9.6-13.2 Violated in 0 structures by 0.00 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 2.0-2.3 6351/8176=57...(17) 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 3 assignments used, quality = 0.99: HB2 ASP 26 + HB ILE 11 OK 92 93 100 99 2.0-3.6 11205/2.1=67...(26) HB3 ASP 26 + HB ILE 11 OK 91 97 95 99 2.2-4.5 ~11205=41, ~8050=39...(26) HB2 GLU 101 - HB ILE 11 far 0 96 0 - 7.3-9.4 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 7 assignments used, quality = 0.57: HB2 ASP 26 + QG2 ILE 11 OK 57 61 95 98 3.6-4.5 11209/2.1=35...(26) HG2 GLN 72 - QG2 ILE 11 far 0 99 0 - 5.2-7.0 HB3 GLN 72 - QG2 ILE 11 far 0 100 0 - 5.9-8.0 HG2 GLU 101 - QG2 ILE 11 far 0 100 0 - 6.2-8.1 HG3 GLU 101 - QG2 ILE 11 far 0 100 0 - 6.6-8.5 HG2 GLN 96 - QG2 ILE 11 far 0 94 0 - 7.7-12.7 HB2 GLU 75 - QG2 ILE 11 far 0 98 0 - 9.8-11.6 Violated in 20 structures by 0.37 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 2.3-4.7 ~11205=41, 8052/2.1=41...(25) HB2 ASP 26 + HG12 ILE 11 OK 93 93 100 100 2.0-4.3 11205/165=76...(25) HB2 GLU 101 - HG12 ILE 11 far 0 96 0 - 7.4-11.1 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 1.9-3.4 8217/8213=35, ~11205=35...(32) HB2 ASP 26 + QD1 ILE 11 OK 93 93 100 100 2.0-3.2 11205/167=67...(30) HB2 GLU 101 - QD1 ILE 11 far 0 96 0 - 6.7-9.5 HG2 GLU 54 - QD1 ILE 23 far 0 94 0 - 7.1-8.5 HG2 GLU 75 - QD1 ILE 23 far 0 62 0 - 7.6-9.1 HB2 GLN 81 - QD1 ILE 23 far 0 88 0 - 8.4-10.7 HB3 LEU 17 - QD1 ILE 23 far 0 80 0 - 9.2-10.6 HB3 ASP 26 - QD1 ILE 23 far 0 90 0 - 9.7-11.5 HB2 ASP 26 - QD1 ILE 23 far 0 85 0 - 9.7-10.9 HB2 PRO 100 - QD1 ILE 11 far 0 77 0 - 9.8-12.0 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 2 assignments used, quality = 0.88: HG12 ILE 28 + QG2 ILE 11 OK 88 99 90 99 3.6-4.6 2.1/8762=76, 8766/165=38...(16) HB2 LYS 13 - QG2 ILE 11 far 0 81 0 - 6.4-7.2 Violated in 20 structures by 0.59 A. Peak 8055 from cnoeabs.peaks (1.85, 0.85, 17.61 ppm; 3.40 A): 2 out of 4 assignments used, quality = 0.67: HB3 LEU 12 + QG2 ILE 11 OK 52 99 60 87 3.9-4.5 6104/6098=47...(8) HB VAL 103 + QG2 ILE 11 OK 32 96 50 67 3.6-6.3 4.0/8736=31, ~10720=23...(8) HB VAL 76 - QG2 ILE 11 far 0 99 0 - 9.4-10.5 HB3 GLN 96 - QG2 ILE 11 far 0 93 0 - 9.9-12.7 Violated in 20 structures by 0.35 A. Peak 8057 from cnoeabs.peaks (1.52, 0.77, 13.56 ppm; 2.72 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 73 + QD1 ILE 23 OK 92 95 100 97 1.9-2.8 8493=56, 8931/625=47...(16) HB3 LEU 51 + QD1 ILE 23 OK 34 55 80 79 2.3-5.0 1.8/9398=27, 3.1/8144=23...(13) HG LEU 12 - QD1 ILE 23 far 0 95 0 - 4.7-5.4 HG LEU 109 - QD1 ILE 11 far 0 98 0 - 7.1-22.3 HG LEU 12 - QD1 ILE 11 far 0 100 0 - 7.4-7.7 HB3 LEU 109 - QD1 ILE 11 far 0 71 0 - 7.9-23.2 QB ALA 73 - QD1 ILE 11 far 0 100 0 - 8.9-9.7 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 95 100 100 2.0-2.8 9318=99, 3.0/8744=43...(17) HA THR 74 - QD1 ILE 23 far 0 62 0 - 5.0-5.6 HA ILE 67 - QD1 ILE 23 far 0 89 0 - 9.0-9.9 HA2 GLY 30 - QD1 ILE 11 far 0 70 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 8059 from cnoeabs.peaks (5.33, 1.63, 42.55 ppm; 3.95 A): 0 out of 4 assignments used, quality = 0.00: HA ASP 26 - HB ILE 11 far 15 98 15 - 4.8-5.7 HA PHE 10 - HB ILE 11 far 0 100 0 - 5.1-5.4 HG1 THR 37 - HB ILE 11 far 0 63 0 - 7.8-9.6 HA VAL 14 - HB ILE 11 far 0 59 0 - 9.0-9.7 Violated in 20 structures by 0.61 A. Peak 8060 from cnoeabs.peaks (5.32, 0.85, 17.61 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 10 - QG2 ILE 11 far 10 100 10 - 4.6-5.0 HA ASP 26 - QG2 ILE 11 far 0 100 0 - 5.9-6.4 Violated in 20 structures by 0.91 A. Peak 8061 from cnoeabs.peaks (4.25, 0.85, 17.61 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.49: HA VAL 102 + QG2 ILE 11 OK 49 98 70 72 3.9-5.2 3.5/8736=44, 8067/168=34...(5) HA ILE 28 - QG2 ILE 11 far 0 100 0 - 5.0-6.3 HA ALA 24 - QG2 ILE 11 far 0 100 0 - 8.6-9.1 HA VAL 29 - QG2 ILE 11 far 0 92 0 - 8.6-9.8 HA3 GLY 106 - QG2 ILE 11 far 0 91 0 - 9.4-14.8 Violated in 20 structures by 0.68 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 3.2-3.8 3.0/8743=59...(15) HA ALA 24 + QD1 ILE 23 OK 94 95 100 99 4.2-4.8 3.0/650=56, 8956/4.2=37...(17) HA ALA 47 + QD1 ILE 23 OK 85 85 100 100 3.2-4.2 2.1/8303=87, ~8305=52...(12) HA VAL 102 - QD1 ILE 11 far 0 100 0 - 6.5-7.6 HB THR 74 - QD1 ILE 23 far 0 84 0 - 6.8-7.5 HA VAL 29 - QD1 ILE 11 far 0 98 0 - 6.9-7.6 HA VAL 102 - QD1 ILE 23 far 0 95 0 - 7.8-8.6 HA SER 38 - QD1 ILE 23 far 0 94 0 - 8.2-9.1 HA LEU 109 - QD1 ILE 11 far 0 98 0 - 8.4-21.2 HA3 GLY 106 - QD1 ILE 11 far 0 98 0 - 8.6-15.1 HA ALA 24 - QD1 ILE 11 far 0 100 0 - 8.8-9.6 HA SER 38 - QD1 ILE 11 far 0 100 0 - 9.0-10.9 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 4.3-4.4 8176/8743=64...(16) HA ASP 26 + QD1 ILE 11 OK 99 99 100 100 4.2-5.3 3.0/10322=48...(29) HA ASP 26 - QD1 ILE 23 far 0 94 0 - 9.6-10.2 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 7 assignments used, quality = 1.00: HA ALA 73 + QD1 LEU 12 OK 100 100 100 100 2.1-3.4 8078/2.1=82, 3.0/8487=60...(22) HA ALA 73 - QG2 VAL 25 far 0 98 0 - 5.5-6.3 HA ALA 73 - QD1 LEU 51 far 0 93 0 - 6.0-7.6 HB2 PHE 79 - QD1 LEU 12 far 0 81 0 - 9.0-10.9 HB2 SER 105 - QD1 LEU 12 far 0 100 0 - 9.1-13.2 HB2 SER 105 - QG2 VAL 25 far 0 98 0 - 9.8-14.8 HB3 SER 105 - QD1 LEU 12 far 0 100 0 - 10.0-14.2 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 = 0.91: QG2 VAL 14 + HG LEU 12 OK 87 93 100 94 2.3-3.2 8090=58, 8812/2.1=24...(12) QD2 LEU 51 + HG LEU 12 OK 34 100 45 75 4.0-5.4 1480/2.1=28...(9) QD2 LEU 51 - HG LEU 36 far 0 47 0 - 7.1-8.2 HG12 ILE 77 - HG LEU 12 far 0 95 0 - 7.7-9.1 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 = 0.87: QD2 LEU 55 + QD1 LEU 51 OK 72 91 90 88 2.4-5.3 9510=34, 2.1/10289=29...(16) QD2 LEU 55 + QG2 VAL 25 OK 53 97 65 84 2.9-3.9 9510=32, 8947/2.1=31...(12) QG2 VAL 76 - QD1 LEU 12 far 0 82 0 - 3.9-4.9 QG2 ILE 61 - QD1 LEU 51 far 0 86 0 - 5.3-8.6 QD2 LEU 55 - QD1 LEU 12 far 0 99 0 - 5.7-6.7 QG2 ILE 61 - QG2 VAL 25 far 0 92 0 - 5.8-6.7 QG1 VAL 21 - QD1 LEU 12 far 0 98 0 - 6.7-7.6 QG2 VAL 76 - QG2 VAL 25 far 0 79 0 - 6.8-7.3 QG1 VAL 21 - QD1 LEU 51 far 0 90 0 - 7.1-10.0 QG2 VAL 76 - QD1 LEU 51 far 0 72 0 - 7.6-8.9 HB2 LYS 58 - QD1 LEU 51 far 0 67 0 - 7.9-11.6 QG2 ILE 61 - QD1 LEU 12 far 0 95 0 - 8.0-9.1 QG1 VAL 21 - QG2 VAL 25 far 0 96 0 - 9.0-9.6 HB2 LYS 58 - QG2 VAL 25 far 0 74 0 - 9.1-10.8 Violated in 6 structures by 0.04 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 2.2-3.1 8504=95, 10211/10212=46...(15) QG1 VAL 21 - QD2 LEU 12 far 0 97 0 - 6.8-7.6 QD2 LEU 55 - QD2 LEU 12 far 0 65 0 - 7.6-8.7 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 1.8-2.8 8526=90, 2.1/10212=81...(24) QB ALA 24 - QD2 LEU 12 far 0 96 0 - 5.7-6.1 HG2 LYS 98 - QD2 LEU 12 far 0 63 0 - 8.1-10.5 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 = 0.98: QG1 VAL 76 + QD2 LEU 12 OK 97 98 100 99 3.6-4.1 2.1/8072=75, 9956=65...(12) QG1 VAL 14 + QD2 LEU 12 OK 29 100 35 83 4.0-4.9 10853/8526=31, ~8070=24...(12) QG1 VAL 25 - QD2 LEU 12 far 0 90 0 - 5.9-6.3 QG2 THR 74 - QD2 LEU 12 far 0 99 0 - 6.4-7.3 HB2 LEU 15 - QD2 LEU 12 far 0 100 0 - 8.0-9.3 HG3 LYS 52 - QD2 LEU 12 far 0 98 0 - 9.0-12.5 HG13 ILE 28 - QD2 LEU 12 far 0 100 0 - 9.6-10.2 Violated in 20 structures by 0.20 A. Peak 8075 from cnoeabs.peaks (1.98, 0.63, 25.54 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.99: HB2 GLN 72 + QD2 LEU 12 OK 99 99 100 100 1.9-2.9 1.8/8476=62...(26) HB3 GLU 101 - QD2 LEU 12 poor 19 68 55 51 3.7-5.2 9673/9878=19...(8) HB VAL 69 - QD2 LEU 12 far 15 99 15 - 4.2-5.8 HB3 LEU 70 - QD2 LEU 12 far 0 71 0 - 6.8-7.9 HG2 PRO 100 - QD2 LEU 12 far 0 92 0 - 7.5-8.7 HB3 PRO 100 - QD2 LEU 12 far 0 98 0 - 8.2-9.2 HG3 PRO 100 - QD2 LEU 12 far 0 92 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8076 from cnoeabs.peaks (2.27, 0.63, 25.54 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 72 + QD2 LEU 12 OK 100 100 100 100 1.9-4.0 8476=73, 1.8/8075=59...(32) HG2 GLN 72 + QD2 LEU 12 OK 88 93 95 100 1.8-4.3 9880=55, 1.8/9881=49...(27) HB2 GLU 75 - QD2 LEU 12 far 0 100 0 - 4.4-5.7 HG3 GLU 101 - QD2 LEU 12 far 0 99 0 - 5.4-6.7 HB3 GLU 75 - QD2 LEU 12 far 0 100 0 - 5.8-7.2 HG2 GLU 101 - QD2 LEU 12 far 0 100 0 - 6.2-7.6 HG2 GLN 96 - QD2 LEU 12 far 0 99 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 8077 from cnoeabs.peaks (1.96, 0.85, 23.88 ppm; 3.16 A): 5 out of 22 assignments used, quality = 1.00: HB VAL 69 + QD1 LEU 12 OK 83 100 95 88 2.8-4.1 11167=26, ~11219=20...(14) HB VAL 69 + QD1 LEU 51 OK 73 93 90 88 2.8-5.6 ~11169=35, 11167=27...(12) HB VAL 69 + QG2 VAL 25 OK 72 98 100 73 1.8-2.0 11167=24, 2.1/9402=16...(14) HB2 GLU 54 + QD1 LEU 51 OK 47 92 55 93 3.3-5.2 1.8/10683=49...(12) HB2 GLN 72 + QD1 LEU 12 OK 33 84 40 98 2.4-5.1 8075/2.1=43, ~8476=32...(24) HB2 GLN 72 - QG2 VAL 25 far 0 81 0 - 4.6-7.0 HB3 LEU 70 - QD1 LEU 51 far 0 86 0 - 5.2-7.9 HB2 GLU 54 - QG2 VAL 25 far 0 97 0 - 5.3-6.4 HB3 LEU 70 - QG2 VAL 25 far 0 92 0 - 5.8-6.8 HB3 LEU 70 - QD1 LEU 12 far 0 95 0 - 5.9-6.6 HB3 GLU 101 - QD1 LEU 12 far 0 93 0 - 5.9-7.2 HB2 GLN 72 - QD1 LEU 51 far 0 74 0 - 6.6-8.9 HB2 GLN 27 - QG2 VAL 25 far 0 97 0 - 6.6-7.3 HB3 GLN 27 - QG2 VAL 25 far 0 96 0 - 6.8-7.7 HB3 GLU 101 - QG2 VAL 25 far 0 90 0 - 7.1-8.6 HB2 GLN 27 - QD1 LEU 51 far 0 92 0 - 7.3-10.5 HB3 GLN 27 - QD1 LEU 51 far 0 90 0 - 7.6-9.7 HB2 GLU 54 - QD1 LEU 12 far 0 99 0 - 7.9-9.2 HB3 GLU 101 - QD1 LEU 51 far 0 83 0 - 8.9-11.8 HB3 GLN 27 - QD1 LEU 12 far 0 98 0 - 9.5-10.3 HB2 GLN 27 - QD1 LEU 12 far 0 99 0 - 9.5-10.1 HG2 PRO 100 - QD1 LEU 12 far 0 100 0 - 9.9-11.0 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 1.9-3.0 8490=54, 8069/2.1=48...(23) HB2 PHE 79 - QD2 LEU 12 far 0 91 0 - 7.2-9.2 HB3 TRP 16 - QD2 LEU 12 far 0 73 0 - 8.7-11.2 HB2 SER 105 - QD2 LEU 12 far 0 100 0 - 8.8-12.0 HA TRP 80 - QD2 LEU 12 far 0 59 0 - 9.4-10.4 HB3 SER 105 - QD2 LEU 12 far 0 100 0 - 9.5-12.7 HA LYS 98 - QD2 LEU 12 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8080 from cnoeabs.peaks (8.38, 0.63, 25.54 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: H ALA 73 + QD2 LEU 12 OK 100 100 100 100 2.6-3.5 8488=99, 8487/2.1=71...(23) H VAL 103 + QD2 LEU 12 OK 79 99 100 80 3.2-4.4 4.3/10212=43...(5) H ILE 77 - QD2 LEU 12 far 0 63 0 - 4.7-5.7 H TRP 48 - QD2 LEU 12 far 0 77 0 - 7.9-8.9 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 = 0.90: H ALA 73 + QD1 LEU 12 OK 80 81 100 100 2.7-3.6 8487=79, 8488/2.1=57...(23) H LEU 55 + QD1 LEU 51 OK 48 60 90 89 3.3-5.9 9505=48, 4.6/10683=31...(11) H TRP 48 - QD1 LEU 51 far 5 93 5 - 4.2-7.4 H ASP 53 - QD1 LEU 51 far 0 77 0 - 4.7-5.5 H ALA 73 - QG2 VAL 25 far 0 77 0 - 4.9-5.8 H VAL 103 - QD1 LEU 12 far 0 68 0 - 5.1-5.8 H LEU 55 - QG2 VAL 25 far 0 66 0 - 5.4-6.3 H ALA 73 - QD1 LEU 51 far 0 71 0 - 5.9-6.9 H VAL 103 - QG2 VAL 25 far 0 64 0 - 6.1-7.6 H TRP 48 - QD1 LEU 12 far 0 100 0 - 6.5-7.2 H ASP 53 - QG2 VAL 25 far 0 84 0 - 6.9-8.3 H LEU 55 - QD1 LEU 12 far 0 70 0 - 7.7-9.1 H TRP 48 - QG2 VAL 25 far 0 98 0 - 7.8-8.3 H ASP 53 - QD1 LEU 12 far 0 87 0 - 8.3-9.6 H VAL 103 - QD1 LEU 51 far 0 58 0 - 8.5-10.2 Violated in 0 structures by 0.00 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 2.0-3.6 8925=93, 8814/2.1=68...(13) Violated in 0 structures by 0.00 A. Peak 8085 from cnoeabs.peaks (5.28, 0.50, 23.02 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 104 - QG2 VAL 14 poor 15 77 20 - 4.0-7.1 HA ASP 26 - QG2 VAL 14 far 0 71 0 - 8.9-9.8 Violated in 20 structures by 1.46 A. Peak 8090 from cnoeabs.peaks (1.52, 0.50, 23.02 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.95: HG LEU 12 + QG2 VAL 14 OK 89 100 100 89 2.3-3.2 8070=48, 2.1/8812=24...(13) QB ALA 73 + QG2 VAL 14 OK 53 100 65 82 4.0-4.8 8931/8140=33...(11) HB3 LEU 51 - QG2 VAL 14 far 0 61 0 - 7.0-8.8 HB3 LEU 83 - QG2 VAL 14 far 0 68 0 - 10.0-12.3 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 5 assignments used, quality = 1.00: HB VAL 76 + QG2 VAL 14 OK 99 99 100 100 2.7-3.3 2.1/10854=89, ~10930=52...(21) HB3 LEU 12 + QG2 VAL 14 OK 62 99 70 90 4.0-5.0 3.0/8090=42...(11) HB VAL 103 - QG2 VAL 14 poor 19 96 20 - 4.5-7.2 HB3 GLN 96 - QG2 VAL 14 far 0 94 0 - 8.2-10.5 HB2 LEU 17 - QG2 VAL 14 far 0 100 0 - 9.1-10.2 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 = 0.98: QG1 VAL 102 + QG2 VAL 14 OK 98 99 100 99 1.8-1.9 8527=74, 2.1/10303=54...(22) QB ALA 24 - QG2 VAL 14 far 0 57 0 - 4.7-5.5 HG2 LYS 98 - QG2 VAL 14 far 0 98 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 8099 from cnoeabs.peaks (3.82, 0.44, 23.32 ppm; 3.18 A): 1 out of 8 assignments used, quality = 0.36: HA LYS 98 + HG3 LYS 98 OK 36 37 100 97 2.1-3.5 3.7=63, 2747/3.0=47...(17) HB3 SER 105 - QD2 LEU 15 far 5 100 5 - 3.8-13.7 HB3 SER 107 - QD2 LEU 15 far 4 75 5 - 3.4-20.9 HB3 TRP 16 - QD2 LEU 15 far 3 59 5 - 4.0-5.7 HB2 SER 105 - QD2 LEU 15 far 0 100 0 - 4.9-12.9 HB2 PHE 79 - HG3 LYS 98 far 0 26 0 - 5.5-8.2 HA ALA 73 - HG3 LYS 98 far 0 37 0 - 9.6-13.2 HA ALA 73 - QD2 LEU 15 far 0 100 0 - 9.9-12.0 Violated in 5 structures by 0.05 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 2.7-5.1 8104/2.1=90, 2.2/8822=81...(12) Violated in 1 structures by 0.00 A. Peak 8102 from cnoeabs.peaks (6.94, 0.12, 23.78 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.68: QE PHE 41 + QD1 LEU 15 OK 68 77 90 97 3.1-5.3 2.2/8821=73, ~8824=45...(11) HD22 ASN 108 - QD1 LEU 15 poor 19 94 20 - 1.9-22.7 H LEU 17 - QD1 LEU 15 far 14 96 15 - 4.4-6.5 QD PHE 41 - QD1 LEU 15 far 10 65 15 - 4.7-6.4 HE22 GLN 19 - QD1 LEU 15 far 0 100 0 - 8.3-13.8 Violated in 11 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 = 0.87: QE TYR 39 + QD2 LEU 15 OK 87 98 90 99 3.8-5.8 8101/2.1=58, 2.2/8825=53...(12) Violated in 17 structures by 0.51 A. Peak 8112 from cnoeabs.peaks (6.91, 2.21, 45.42 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.85: QD PHE 41 + HB2 ASN 20 OK 85 100 95 90 2.2-5.2 8113/1.8=71, ~10406=36...(9) HH2 TRP 80 - HB2 ASN 20 far 11 73 15 - 4.0-7.4 H LEU 17 - HB2 ASN 20 far 0 97 0 - 5.6-7.7 HE22 GLN 19 - HB2 ASN 20 far 0 81 0 - 5.7-9.7 Violated in 7 structures by 0.20 A. Peak 8113 from cnoeabs.peaks (6.90, 2.45, 45.42 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.93: QD PHE 41 + HB3 ASN 20 OK 93 100 100 93 3.0-4.9 8112/1.8=79...(7) HH2 TRP 80 - HB3 ASN 20 far 4 88 5 - 4.6-8.0 H LEU 17 - HB3 ASN 20 far 4 88 5 - 4.8-7.9 HE22 GLN 19 - HB3 ASN 20 far 0 63 0 - 5.5-10.0 Violated in 8 structures by 0.10 A. Peak 8117 from cnoeabs.peaks (3.16, 0.31, 20.01 ppm; 3.65 A): 2 out of 4 assignments used, quality = 0.90: HB3 TRP 42 + QG1 VAL 21 OK 86 99 95 91 1.9-6.4 3.8/9235=34...(10) HB2 TRP 42 + QG1 VAL 21 OK 26 99 30 89 3.2-6.6 3.8/9235=34...(10) HB2 TRP 16 - QG1 VAL 21 far 0 85 0 - 7.1-8.6 HB3 ASP 46 - QG1 VAL 21 far 0 100 0 - 8.8-10.3 Violated in 12 structures by 0.19 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 2.8-3.5 8511=100, 8870/2.1=52...(14) HB3 PHE 40 - QG1 VAL 21 far 0 100 0 - 6.2-7.9 HB3 TRP 48 - QG1 VAL 21 far 0 100 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (0.50, 0.31, 20.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 77 + QG1 VAL 21 OK 99 100 100 99 3.0-3.9 2.1/9976=67, 9974=48...(9) QG2 VAL 14 - QG1 VAL 21 far 0 100 0 - 4.6-5.7 QD2 LEU 51 - QG1 VAL 21 far 0 92 0 - 7.2-8.6 Violated in 1 structures by 0.01 A. Peak 8120 from cnoeabs.peaks (0.50, 0.70, 22.15 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.87: QG2 VAL 14 + QG2 VAL 21 OK 75 100 95 79 3.5-4.4 8140/11149=35...(6) HG12 ILE 77 + QG2 VAL 21 OK 48 100 50 95 3.6-5.5 8119/2.1=61, ~9976=34...(9) QD2 LEU 51 - QG2 VAL 21 far 0 92 0 - 7.1-8.4 HG3 LYS 98 - QG2 VAL 21 far 0 90 0 - 8.9-12.0 Violated in 12 structures by 0.21 A. Peak 8121 from cnoeabs.peaks (0.96, 0.70, 22.15 ppm; 2.79 A): 2 out of 4 assignments used, quality = 0.96: QG1 VAL 76 + QG2 VAL 21 OK 91 96 100 94 2.7-3.3 8500=79, 10929/11149=34...(11) QG1 VAL 14 + QG2 VAL 21 OK 62 99 100 63 2.1-3.2 2.1/8120=27...(9) HB2 LEU 15 - QG2 VAL 21 far 0 100 0 - 3.8-6.0 QG2 THR 74 - QG2 VAL 21 far 0 100 0 - 8.3-9.4 Violated in 2 structures by 0.01 A. Peak 8125 from cnoeabs.peaks (0.44, 0.13, 21.17 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 15 + QB ALA 22 OK 99 100 100 99 2.1-4.4 3.1/8128=60, 3.1/8127=59...(19) QD2 LEU 51 - QB ALA 22 far 0 57 0 - 6.8-8.0 Violated in 3 structures by 0.06 A. Peak 8126 from cnoeabs.peaks (0.84, 0.13, 21.17 ppm; 3.15 A): 1 out of 10 assignments used, quality = 0.88: QD1 LEU 17 + QB ALA 22 OK 88 100 100 88 2.8-3.9 393=34, 10309/10310=23...(15) HG LEU 15 - QB ALA 22 far 10 100 10 - 3.5-5.3 QG2 ILE 23 - QB ALA 22 far 6 61 10 - 4.0-4.3 QD1 LEU 109 - QB ALA 22 far 0 100 0 - 4.1-17.5 QD2 LEU 17 - QB ALA 22 far 0 100 0 - 4.5-5.9 QD1 LEU 51 - QB ALA 22 far 0 96 0 - 5.9-8.5 QD1 LEU 12 - QB ALA 22 far 0 100 0 - 6.3-7.2 QG1 VAL 103 - QB ALA 22 far 0 77 0 - 7.5-10.5 QG2 VAL 25 - QB ALA 22 far 0 100 0 - 7.9-8.2 QG2 VAL 102 - QB ALA 22 far 0 100 0 - 8.4-9.4 Violated in 15 structures by 0.21 A. Peak 8127 from cnoeabs.peaks (0.94, 0.13, 21.17 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.94: HB2 LEU 15 + QB ALA 22 OK 94 96 100 98 2.1-3.5 1.8/8128=72, 3.1/8125=47...(15) QG1 VAL 14 - QB ALA 22 far 5 100 5 - 4.2-5.2 QG1 VAL 76 - QB ALA 22 far 0 100 0 - 6.0-6.6 QG1 VAL 25 - QB ALA 22 far 0 70 0 - 9.3-9.5 Violated in 2 structures by 0.01 A. Peak 8128 from cnoeabs.peaks (1.22, 0.13, 21.17 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 15 + QB ALA 22 OK 98 100 100 98 2.0-3.5 1.8/8127=70, 3.1/8125=46...(14) HG13 ILE 23 - QB ALA 22 far 0 99 0 - 4.4-4.9 HB2 LEU 12 - QB ALA 22 far 0 61 0 - 9.7-10.3 Violated in 2 structures by 0.01 A. Peak 8129 from cnoeabs.peaks (2.03, 0.13, 21.17 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 39 + QB ALA 22 OK 99 100 100 99 2.0-3.6 1.8/8130=64, 2.5/8134=61...(8) HG3 GLN 50 - QB ALA 22 far 0 99 0 - 7.6-9.8 QE MET 92 - QB ALA 22 far 0 100 0 - 8.4-15.5 Violated in 1 structures by 0.01 A. Peak 8130 from cnoeabs.peaks (2.50, 0.13, 21.17 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HB3 TYR 39 + QB ALA 22 OK 99 99 100 99 2.1-4.4 1.8/8129=81, 2.5/8134=69...(9) HE3 LYS 13 - QB ALA 22 far 0 96 0 - 7.3-9.2 Violated in 16 structures by 0.25 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 2.2-3.2 9234=80, 8133/2.1=63...(11) HB THR 37 - QB ALA 22 far 0 93 0 - 8.8-9.4 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 98 2.1-3.2 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 1.9-2.9 2.5/8129=61, 2.5/8130=55...(12) Violated in 0 structures by 0.00 A. Peak 8135 from cnoeabs.peaks (6.91, 0.13, 21.17 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 41 + QB ALA 22 OK 96 98 100 98 2.1-3.5 2.2/11151=59...(12) H LEU 17 - QB ALA 22 far 0 99 0 - 5.0-5.9 HH2 TRP 80 - QB ALA 22 far 0 61 0 - 8.3-10.4 HE22 GLN 19 - QB ALA 22 far 0 90 0 - 8.6-12.7 Violated in 1 structures by 0.00 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 2.5-3.7 8280=100, 6480/9200=59...(11) Violated in 0 structures by 0.00 A. Peak 8139 from cnoeabs.peaks (0.48, 1.77, 41.91 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 51 + HB ILE 23 OK 92 100 95 97 2.8-4.7 8932/629=56, 8144/645=45...(15) QG2 VAL 14 + HB ILE 23 OK 87 91 100 96 2.7-4.1 8140/2.1=45, 8084/3.0=40...(14) HG12 ILE 77 - HB ILE 23 far 0 93 0 - 4.8-5.8 QD2 LEU 15 - HB ILE 23 far 0 57 0 - 7.6-9.3 HB2 LYS 52 - HB ILE 23 far 0 99 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 8140 from cnoeabs.peaks (0.48, 0.80, 17.01 ppm; 2.72 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 14 + QG2 ILE 23 OK 88 95 100 92 1.8-2.5 3.2/10770=26...(19) HG12 ILE 77 + QG2 ILE 23 OK 79 96 100 82 2.2-3.1 8144/625=20, 2.1/8512=18...(18) QD2 LEU 51 - QG2 ILE 23 far 0 99 0 - 3.9-5.3 HG3 LYS 98 - QG2 ILE 90 far 0 85 0 - 4.1-8.9 QG2 VAL 14 - QG2 ILE 90 far 0 79 0 - 6.3-11.2 HB2 LYS 52 - QG2 ILE 23 far 0 98 0 - 8.4-11.8 HG3 LYS 98 - QG2 ILE 23 far 0 99 0 - 9.4-12.8 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 = 1.00: QG2 VAL 76 + QG2 ILE 23 OK 95 100 100 95 3.7-4.5 2.1/10929=66...(9) QG1 VAL 21 + QG2 ILE 23 OK 91 93 100 97 3.1-3.7 2.1/11149=87, 11148=53...(9) HG2 LYS 98 - QG2 ILE 90 far 5 48 10 - 3.6-8.0 QG2 VAL 76 - QG2 ILE 90 far 0 87 0 - 5.8-10.0 QG1 VAL 21 - QG2 ILE 90 far 0 77 0 - 7.9-10.7 HG2 LYS 98 - QG2 ILE 23 far 0 61 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 8142 from cnoeabs.peaks (0.48, 1.23, 25.35 ppm; 4.06 A): 3 out of 5 assignments used, quality = 0.98: HG12 ILE 77 + HG13 ILE 23 OK 94 95 100 99 3.5-4.8 ~8546=60, 2.1/8933=50...(11) QD2 LEU 51 + HG13 ILE 23 OK 65 100 65 100 4.5-5.9 8932/1.8=87, 8144/2.1=60...(13) QG2 VAL 14 + HG13 ILE 23 OK 26 93 30 93 4.4-5.7 10852/3.0=44...(9) HB2 LYS 52 - HG13 ILE 23 far 0 99 0 - 9.0-12.6 HG3 LYS 98 - HG2 LYS 88 far 0 44 0 - 9.5-14.0 Violated in 2 structures by 0.01 A. Peak 8143 from cnoeabs.peaks (1.44, 1.72, 25.35 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.98: QB ALA 47 + HG12 ILE 23 OK 98 99 100 100 2.3-3.1 8305/1.8=80, 8303/2.1=78...(14) HG LEU 70 - HG LEU 55 far 11 76 15 - 4.5-6.3 HG3 LYS 58 - HG LEU 55 far 0 57 0 - 5.1-8.1 QB ALA 57 - HG LEU 55 far 0 80 0 - 6.3-6.6 QB ALA 45 - HG12 ILE 23 far 0 77 0 - 7.0-8.6 HB2 LEU 36 - HG LEU 55 far 0 68 0 - 7.4-8.1 HB ILE 77 - HG12 ILE 23 far 0 88 0 - 7.5-8.2 HG LEU 70 - HG12 ILE 23 far 0 99 0 - 8.8-10.9 QB ALA 47 - HG LEU 55 far 0 76 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 8144 from cnoeabs.peaks (0.48, 0.75, 13.70 ppm; 2.63 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 51 + QD1 ILE 23 OK 97 100 100 97 2.0-3.5 9401=41, 8932/2.1=37...(22) HG12 ILE 77 + QD1 ILE 23 OK 58 88 75 88 2.8-3.9 2.1/8546=55, 8140/646=23...(17) QG2 VAL 14 - QD1 ILE 23 far 0 85 0 - 4.0-5.0 HB2 LYS 52 - QD1 ILE 23 far 0 100 0 - 5.6-9.0 QG2 VAL 14 - QD1 ILE 11 far 0 77 0 - 7.4-8.6 QD2 LEU 15 - QD1 ILE 23 far 0 65 0 - 7.5-9.3 QD2 LEU 51 - QD1 ILE 11 far 0 95 0 - 8.3-8.9 Violated in 2 structures by 0.01 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 3.3-3.7 8279=100, 6480/9199=75...(6) 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 1.9-2.4 9199=99, 6480/8279=59...(6) 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 2.5-4.6 3.7/9199=67, 2.2/8972=59...(12) Violated in 3 structures by 0.01 A. Peak 8148 from cnoeabs.peaks (0.84, 4.25, 50.30 ppm; 3.60 A): 3 out of 10 assignments used, quality = 1.00: QG2 VAL 25 + HA ALA 24 OK 91 99 100 92 3.8-4.1 4.0/6303=45, 8779=36...(13) QD1 LEU 12 + HA ALA 24 OK 84 99 90 94 4.0-4.5 10845/3.0=66, 8779=34...(12) QD1 LEU 51 + HA ALA 24 OK 74 93 95 84 2.2-4.6 8779=30, 6307/6303=25...(14) QG2 ILE 23 - HA ALA 24 far 0 68 0 - 5.3-5.4 QG1 VAL 103 - HA ALA 24 far 0 71 0 - 7.1-9.4 QD1 LEU 109 - HA ALA 24 far 0 100 0 - 8.3-20.5 QG2 VAL 102 - HA ALA 24 far 0 100 0 - 8.4-9.1 QG2 ILE 11 - HA ALA 24 far 0 98 0 - 8.6-9.1 HG LEU 15 - HA ALA 24 far 0 100 0 - 9.5-11.4 QD1 LEU 17 - HA ALA 24 far 0 100 0 - 9.5-11.0 Violated in 0 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 96 100 100 96 4.3-4.4 4.0/6304=50, 672/4.4=28...(13) QD1 LEU 12 + QB ALA 24 OK 91 100 95 95 4.2-4.8 10845/2.9=74...(12) QD1 LEU 51 + QB ALA 24 OK 43 98 55 80 3.7-5.3 9195/9194=29...(10) QG1 VAL 103 - QB ALA 24 far 0 84 0 - 5.0-7.2 QD1 LEU 109 - QB ALA 24 far 0 100 0 - 5.3-16.1 HG LEU 15 - QB ALA 24 far 0 100 0 - 6.3-8.3 QG2 ILE 11 - QB ALA 24 far 0 100 0 - 6.6-7.2 QG2 VAL 102 - QB ALA 24 far 0 100 0 - 7.2-7.9 QD1 LEU 17 - QB ALA 24 far 0 99 0 - 7.2-8.5 QD2 LEU 17 - QB ALA 24 far 0 100 0 - 8.9-10.2 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 5 assignments used, quality = 0.99: QD2 LEU 55 + HB VAL 25 OK 99 100 100 99 2.8-3.5 8947/2.1=66, 8071/2.1=40...(15) QG2 ILE 61 - HB VAL 25 far 0 100 0 - 6.9-8.0 QG1 VAL 21 - HB3 LYS 88 far 0 79 0 - 9.6-12.2 QG2 VAL 76 - HB VAL 25 far 0 63 0 - 9.7-10.4 HB2 LYS 58 - HB VAL 25 far 0 92 0 - 9.9-11.5 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 6 assignments used, quality = 0.99: HB2 PHE 10 + QG1 VAL 25 OK 99 100 100 99 3.5-3.9 8720=65, 1.8/8950=64...(12) HD2 ARG 66 - QG1 VAL 25 far 0 87 0 - 6.8-8.6 HB2 ASN 78 - QG1 VAL 14 far 0 36 0 - 8.8-10.6 HB3 ASN 108 - QG1 VAL 14 far 0 48 0 - 9.4-18.4 HE3 LYS 52 - QG1 VAL 25 far 0 96 0 - 9.6-10.9 HB3 ASN 108 - QG1 VAL 25 far 0 99 0 - 9.7-21.5 Violated in 20 structures by 0.45 A. Peak 8155 from cnoeabs.peaks (5.50, 0.85, 24.01 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.95: HA ILE 23 + QD1 LEU 12 OK 95 99 100 97 3.5-4.7 6292/10845=68...(14) HA ILE 23 - QD1 LEU 51 far 0 83 0 - 4.8-7.5 HA ILE 23 - QG2 VAL 25 far 0 100 0 - 6.1-6.4 Violated in 19 structures by 0.41 A. Peak 8156 from cnoeabs.peaks (7.05, 0.85, 24.01 ppm; 3.14 A): 1 out of 19 assignments used, quality = 0.77: QE PHE 40 + QD1 LEU 51 OK 77 79 100 97 1.9-3.5 2.2/9220=48, 10402=23...(27) HZ PHE 40 - QD1 LEU 51 poor 17 49 35 - 3.7-4.8 QE PHE 40 - QG2 VAL 25 far 5 99 5 - 4.0-5.0 QD PHE 10 - QG2 VAL 25 far 0 98 0 - 4.7-5.2 HD21 ASN 68 - QG2 VAL 25 far 0 100 0 - 4.8-5.7 QD PHE 10 - QD1 LEU 51 far 0 78 0 - 5.0-8.6 QE PHE 40 - QD1 LEU 12 far 0 96 0 - 5.0-6.0 HZ PHE 40 - QG2 VAL 25 far 0 68 0 - 5.5-6.8 HE22 GLN 72 - QD1 LEU 12 far 0 98 0 - 5.6-7.1 HE22 GLN 72 - QG2 VAL 25 far 0 100 0 - 6.0-8.1 HD21 ASN 68 - QD1 LEU 12 far 0 99 0 - 6.1-6.8 HD21 ASN 68 - QD1 LEU 51 far 0 83 0 - 6.5-9.2 HZ PHE 40 - QD1 LEU 12 far 0 64 0 - 7.0-8.1 QD PHE 10 - QD1 LEU 12 far 0 96 0 - 7.3-7.7 QE PHE 99 - QD1 LEU 12 far 0 98 0 - 7.5-8.4 HH2 TRP 48 - QD1 LEU 51 far 0 68 0 - 7.6-9.2 HE22 GLN 72 - QD1 LEU 51 far 0 82 0 - 8.0-10.9 HH2 TRP 48 - QD1 LEU 12 far 0 86 0 - 9.0-9.7 HH2 TRP 48 - QG2 VAL 25 far 0 90 0 - 9.1-9.9 Violated in 5 structures by 0.03 A. Peak 8157 from cnoeabs.peaks (7.08, 0.86, 23.70 ppm; 3.06 A): 2 out of 16 assignments used, quality = 0.92: QE PHE 40 + QD1 LEU 51 OK 89 92 100 97 1.9-3.5 2.2/9220=46, 8326/2.1=22...(26) HZ PHE 40 + QD1 LEU 51 OK 27 100 30 91 3.7-4.8 3.8/9220=30...(25) QE PHE 40 - QG2 VAL 25 far 0 71 0 - 4.0-5.0 HD21 ASN 68 - QG2 VAL 25 far 0 55 0 - 4.8-5.7 QE PHE 40 - QD1 LEU 12 far 0 82 0 - 5.0-6.0 HZ PHE 40 - QG2 VAL 25 far 0 82 0 - 5.5-6.8 HE22 GLN 72 - QD1 LEU 12 far 0 75 0 - 5.6-7.1 HE22 GLN 72 - QG2 VAL 25 far 0 64 0 - 6.0-8.1 HD21 ASN 68 - QD1 LEU 12 far 0 66 0 - 6.1-6.8 HD21 ASN 68 - QD1 LEU 51 far 0 75 0 - 6.5-9.2 HZ PHE 40 - QD1 LEU 12 far 0 93 0 - 7.0-8.1 QE PHE 99 - QD1 LEU 12 far 0 55 0 - 7.5-8.4 HH2 TRP 48 - QD1 LEU 51 far 0 99 0 - 7.6-9.2 HE22 GLN 72 - QD1 LEU 51 far 0 85 0 - 8.0-10.9 HH2 TRP 48 - QD1 LEU 12 far 0 92 0 - 9.0-9.7 HH2 TRP 48 - QG2 VAL 25 far 0 80 0 - 9.1-9.9 Violated in 5 structures by 0.03 A. Peak 8161 from cnoeabs.peaks (1.73, 5.31, 52.61 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 36 + HA ASP 26 OK 95 95 100 100 2.4-3.6 6450/9179=66...(18) HB VAL 25 + HA ASP 26 OK 80 90 90 100 5.1-5.4 2.1/8993=66, ~6315=52...(13) HB3 PRO 35 - HA ASP 26 far 4 82 5 - 5.3-6.3 HG LEU 55 - HA ASP 26 far 0 97 0 - 8.3-9.2 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 18 assignments used, quality = 1.00: QD1 LEU 36 + HB2 GLN 27 OK 100 100 100 100 2.2-3.3 8254/3.0=60, 9164/3.0=51...(28) QD1 LEU 36 + HB3 GLN 27 OK 99 99 100 100 1.9-3.5 8254/3.0=60, 9164/3.0=51...(28) HB2 LEU 12 + HB VAL 69 OK 41 42 100 97 2.4-4.2 11219/2.1=64, ~9814=47...(11) HG LEU 51 - HB VAL 69 far 5 52 10 - 4.3-5.6 HB2 LEU 51 - HB VAL 69 far 0 41 0 - 5.8-7.4 HG3 ARG 66 - HB VAL 69 far 0 77 0 - 6.0-8.5 HG2 LYS 13 - HB VAL 69 far 0 79 0 - 7.2-10.2 HG3 LYS 13 - HB VAL 69 far 0 79 0 - 7.5-10.2 QD1 LEU 36 - HB VAL 69 far 0 79 0 - 7.8-8.9 HD3 LYS 98 - HB3 PRO 100 far 0 40 0 - 8.2-11.1 HG3 LYS 13 - HB3 GLN 27 far 0 100 0 - 8.2-10.9 HG2 LYS 13 - HB3 GLN 27 far 0 100 0 - 8.3-10.7 HB2 LYS 98 - HB3 PRO 100 far 0 59 0 - 9.0-10.3 HG3 LYS 13 - HB2 GLN 27 far 0 100 0 - 9.1-11.7 HG2 LYS 13 - HB2 GLN 27 far 0 100 0 - 9.2-11.6 HD3 LYS 52 - HB VAL 69 far 0 74 0 - 9.2-10.6 HG LEU 51 - HB3 GLN 27 far 0 73 0 - 9.7-12.5 HB VAL 14 - HB VAL 69 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (0.73, 2.07, 33.17 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 29 + HG2 GLN 27 OK 100 100 100 100 2.4-3.7 8194=97, 8195/1.8=85...(16) QG1 VAL 29 - HG2 GLN 27 far 0 85 0 - 4.7-5.9 QD1 ILE 11 - HG2 GLN 27 far 0 59 0 - 5.6-6.8 QD2 LEU 109 - HG2 GLN 27 far 0 82 0 - 9.1-28.3 Violated in 0 structures by 0.00 A. Peak 8166 from cnoeabs.peaks (0.73, 2.18, 33.17 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 29 + HG3 GLN 27 OK 100 100 100 100 2.2-3.3 8195=100, 8194/1.8=74...(16) QG1 VAL 29 - HG3 GLN 27 far 0 85 0 - 4.9-5.8 QD1 ILE 11 - HG3 GLN 27 far 0 59 0 - 5.3-7.0 QG2 VAL 21 - HB VAL 102 far 0 73 0 - 7.4-8.9 QD1 ILE 23 - HB VAL 102 far 0 80 0 - 8.4-9.6 QD1 ILE 11 - HB VAL 102 far 0 58 0 - 8.6-10.0 QD2 LEU 109 - HG3 GLN 27 far 0 82 0 - 8.7-28.9 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 + HB2 GLN 27 OK 100 100 100 100 2.6-3.8 9015/3.0=71...(20) QD PHE 10 + HB3 GLN 27 OK 100 100 100 100 3.3-5.2 9015/3.0=71...(21) HD21 ASN 68 + HB VAL 69 OK 76 78 100 98 4.5-4.9 8447/2.1=66, 9772/2.1=53...(8) HE22 GLN 72 - HB VAL 69 far 4 74 5 - 5.2-8.0 QD PHE 10 - HB VAL 69 far 0 79 0 - 5.3-6.6 QE PHE 40 - HB VAL 69 far 0 69 0 - 7.2-8.1 HE22 GLN 72 - HB3 PRO 100 far 0 57 0 - 7.7-9.0 HD21 ASN 68 - HB2 GLN 27 far 0 99 0 - 8.7-10.3 QE PHE 99 - HB3 PRO 100 far 0 62 0 - 8.9-9.4 H LYS 58 - HB2 GLN 27 far 0 65 0 - 9.2-10.1 HD21 ASN 68 - HB3 GLN 27 far 0 99 0 - 9.5-11.4 H LYS 58 - HB3 GLN 27 far 0 65 0 - 9.6-11.0 QE PHE 40 - HB3 GLN 27 far 0 93 0 - 9.8-10.7 QE PHE 40 - HB2 GLN 27 far 0 93 0 - 9.8-11.0 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: HB2 SER 9 + QD1 ILE 28 OK 100 100 100 100 2.0-3.5 8040=49, 9049/6363=42...(25) HB3 SER 9 + QD1 ILE 28 OK 99 100 100 99 2.5-3.9 8040=49, 1.8/8040=38...(23) HB3 PHE 79 - QD1 ILE 90 far 0 52 0 - 5.9-11.7 HB3 SER 34 - QD1 ILE 28 far 0 99 0 - 6.7-8.0 HA2 GLY 30 - QD1 ILE 28 far 0 73 0 - 6.8-7.9 HA2 GLY 97 - QD1 ILE 90 far 0 53 0 - 7.1-10.5 HD3 PRO 100 - QD1 ILE 90 far 0 55 0 - 9.2-14.8 Violated in 0 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 1.9-3.6 3.0/8704=53, 8036=50...(23) HB2 SER 9 + HB ILE 28 OK 100 100 100 100 2.0-3.5 3.0/8704=53, 8036=50...(24) HB3 SER 34 - HB ILE 28 far 0 100 0 - 6.3-7.9 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 = 0.71: HB2 GLU 101 + HA VAL 102 OK 71 71 100 100 4.9-5.3 ~2856=70, 10205/3.2=62...(13) HB2 PRO 100 - HA VAL 102 far 0 81 0 - 8.4-8.9 HG2 GLU 75 - HA VAL 102 far 0 81 0 - 8.4-9.7 Violated in 15 structures by 0.03 A. Peak 8173 from cnoeabs.peaks (4.47, 0.68, 12.63 ppm; 3.58 A): 0 out of 8 assignments used, quality = 0.00: HA2 GLY 32 - QD1 ILE 28 far 5 96 5 - 4.4-6.9 HA GLN 89 - QD1 ILE 90 far 3 35 10 - 3.1-6.7 HA LYS 88 - QD1 ILE 90 far 2 41 5 - 4.3-7.8 HA SER 9 - QD1 ILE 28 far 0 100 0 - 4.6-5.3 HA GLN 19 - QD1 ILE 90 far 0 44 0 - 8.6-14.1 HA VAL 21 - QD1 ILE 90 far 0 53 0 - 9.1-13.4 HA PRO 100 - QD1 ILE 28 far 0 71 0 - 9.1-11.1 HA PRO 100 - QD1 ILE 90 far 0 39 0 - 9.6-14.2 Violated in 18 structures by 0.66 A. Peak 8174 from cnoeabs.peaks (3.65, 0.78, 17.00 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: HB3 SER 9 + QG2 ILE 28 OK 100 100 100 100 2.2-4.0 8037=50, 1.8/8037=41...(23) HB2 SER 9 + QG2 ILE 28 OK 100 100 100 100 2.1-3.6 9049/6360=51, 8037=50...(24) HA LEU 83 - QG2 ILE 90 far 0 68 0 - 5.0-8.1 HB3 SER 34 - QG2 ILE 28 far 0 100 0 - 5.5-6.7 HB3 PHE 79 - QG2 ILE 90 far 0 96 0 - 6.6-9.9 HB3 PHE 79 - QG2 ILE 23 far 0 85 0 - 6.9-8.3 HA2 GLY 97 - QG2 ILE 90 far 0 97 0 - 7.5-10.6 HD3 PRO 100 - QG2 ILE 90 far 0 81 0 - 9.0-13.9 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 2.9-3.7 8181/6369=74...(18) HA PHE 104 - QG2 ILE 23 far 0 79 0 - 6.3-10.4 HA PHE 104 - QG2 ILE 90 far 0 91 0 - 8.1-13.1 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 2 assignments used, quality = 0.94: HA THR 33 + QD1 ILE 28 OK 94 94 100 100 3.7-5.1 3.2/9104=80, 11005=78...(13) HA PHE 104 - QD1 ILE 90 far 0 54 0 - 7.6-12.3 Violated in 13 structures by 0.25 A. Peak 8182 from cnoeabs.peaks (8.99, 0.68, 12.63 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: H ILE 11 - QD1 ILE 28 far 5 93 5 - 4.8-5.4 H SER 34 - QD1 ILE 28 far 0 85 0 - 5.1-6.1 H ASP 26 - QD1 ILE 28 far 0 98 0 - 6.2-7.2 Violated in 20 structures by 0.71 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 2.3-3.6 8215=79, 6430/10350=67...(15) H ASP 26 - QG2 VAL 29 far 0 98 0 - 8.2-8.8 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 4.1-4.5 8185/1.8=95, 8209=67 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 3.5-4.0 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 2.4-3.7 8181/6375=71...(11) Violated in 2 structures by 0.00 A. Peak 8187 from cnoeabs.peaks (3.74, 0.72, 20.00 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 34 + QG2 VAL 29 OK 100 100 100 100 1.9-2.4 1.8/10350=78, 8232=60...(14) HD3 PRO 35 - QG2 VAL 29 far 0 98 0 - 5.5-5.9 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 = 1.00: HB3 SER 34 + QG2 VAL 29 OK 100 100 100 100 1.9-2.6 10350=100, 1.8/8187=64...(19) HD2 PRO 35 - QG2 VAL 29 far 0 63 0 - 4.6-5.1 HB3 SER 9 - QG2 VAL 29 far 0 99 0 - 6.2-7.8 HB2 SER 9 - QG2 VAL 29 far 0 98 0 - 6.2-7.4 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 3.1-4.0 8202=99, 1.8/8199=81...(8) HB THR 33 - QG1 VAL 29 far 0 85 0 - 6.2-7.1 HA ILE 61 - QG1 VAL 29 far 0 87 0 - 9.8-11.5 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 = 0.90: HB2 SER 34 + QG1 VAL 29 OK 90 100 90 100 3.6-4.7 1.8/8191=80, ~10350=57...(11) HD3 PRO 35 - QG1 VAL 29 far 0 100 0 - 7.0-7.6 Violated in 9 structures by 0.14 A. Peak 8191 from cnoeabs.peaks (3.65, 0.75, 20.64 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.75: HB3 SER 34 + QG1 VAL 29 OK 75 100 75 100 3.6-4.9 10350/2.1=81...(13) HB3 SER 9 - QG1 VAL 29 far 0 100 0 - 7.2-9.1 HB2 SER 9 - QG1 VAL 29 far 0 100 0 - 7.2-8.4 Violated in 20 structures by 0.79 A. Peak 8192 from cnoeabs.peaks (2.23, 4.24, 60.60 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 96 - HA VAL 102 far 0 44 0 - 7.5-12.6 HG3 GLN 96 - HA VAL 102 far 0 51 0 - 7.6-11.5 Violated in 20 structures by 3.45 A. Peak 8193 from cnoeabs.peaks (1.98, 0.72, 20.00 ppm; 3.30 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLN 27 - QG2 VAL 29 far 0 99 0 - 4.3-4.7 HB2 GLN 27 - QG2 VAL 29 far 0 99 0 - 4.4-5.1 HB2 LYS 31 - QG2 VAL 29 far 0 100 0 - 4.8-8.7 HB VAL 6 - QG2 VAL 29 far 0 99 0 - 6.9-9.2 Violated in 20 structures by 0.68 A. Peak 8194 from cnoeabs.peaks (2.06, 0.72, 20.00 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLN 27 + QG2 VAL 29 OK 97 97 100 100 2.4-3.7 1.8/8195=75, 8165=73...(16) HG2 PRO 35 - QG2 VAL 29 far 0 100 0 - 6.9-7.3 Violated in 1 structures by 0.01 A. Peak 8195 from cnoeabs.peaks (2.19, 0.72, 20.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 27 + QG2 VAL 29 OK 100 100 100 100 2.2-3.3 8166=84, 1.8/8194=67...(16) HB2 PRO 35 - QG2 VAL 29 far 0 100 0 - 7.3-7.7 Violated in 2 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 = 1.00: QG2 THR 8 + QG2 VAL 29 OK 100 100 100 100 2.6-3.3 8030=100, 2.1/8689=46...(15) HG12 ILE 11 - QG2 VAL 29 far 0 77 0 - 6.4-7.3 Violated in 2 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 = 0.38: HB2 LYS 31 + QG1 VAL 29 OK 38 98 50 78 2.2-7.0 825/9095=56...(3) HB VAL 6 - QG1 VAL 29 far 0 100 0 - 5.2-10.2 HB3 GLN 27 - QG1 VAL 29 far 0 97 0 - 6.7-7.3 HB2 GLN 27 - QG1 VAL 29 far 0 95 0 - 6.8-7.6 Violated in 10 structures by 1.27 A. Peak 8198 from cnoeabs.peaks (2.19, 0.75, 20.64 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 27 - QG1 VAL 29 far 15 100 15 - 4.9-5.8 HB2 PRO 35 - QG1 VAL 29 far 0 100 0 - 9.2-9.7 Violated in 20 structures by 1.08 A. Peak 8199 from cnoeabs.peaks (0.74, 3.61, 46.79 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.94: QG1 VAL 29 + HA2 GLY 30 OK 94 99 100 95 3.2-4.1 8202/1.8=77, 3.2/8205=48...(5) QG2 VAL 29 - HA2 GLY 30 far 0 95 0 - 5.5-5.9 QD1 ILE 11 - HA2 GLY 30 far 0 87 0 - 9.2-10.0 Violated in 8 structures by 0.02 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 3.1-4.0 8189=79, 8199/1.8=72...(8) QG2 VAL 29 - HA3 GLY 30 far 0 95 0 - 5.4-5.7 QD1 ILE 11 - HA3 GLY 30 far 0 87 0 - 8.6-9.6 Violated in 12 structures by 0.07 A. Peak 8203 from cnoeabs.peaks (4.33, 3.92, 46.79 ppm; 5.42 A): 1 out of 3 assignments used, quality = 0.83: HA LYS 31 + HA3 GLY 30 OK 83 91 100 91 4.4-5.4 3.6/8185=73, 9095/8189=67 HA THR 5 - HA3 GLY 30 far 0 100 0 - 8.8-16.1 HA ALA 3 - HA3 GLY 30 far 0 99 0 - 9.3-20.6 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 4.3-4.4 8205/1.8=86, 810/8202=83...(6) HA ILE 28 - HA3 GLY 30 far 0 100 0 - 7.1-7.6 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 = 0.88: HA VAL 29 + HA2 GLY 30 OK 88 90 100 99 4.4-4.5 3.2/8199=69, 8204/1.8=65...(6) HA ILE 28 - HA2 GLY 30 far 0 100 0 - 7.5-8.1 Violated in 6 structures by 0.01 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 3.8-4.5 6421/6418=84...(4) HG12 ILE 11 - HA3 GLY 32 far 0 59 0 - 9.2-10.3 Violated in 13 structures by 0.04 A. Peak 8213 from cnoeabs.peaks (0.76, 3.95, 71.45 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.98: QD1 ILE 11 + HB THR 33 OK 98 100 100 98 2.2-3.9 8214/2.1=46, ~9106=46...(12) QG2 VAL 29 + HB THR 33 OK 28 59 50 94 4.1-5.4 8186/936=38, 8215/939=37...(10) QG2 ILE 28 - HB THR 33 far 9 94 10 - 4.7-5.5 QG1 VAL 29 - HB THR 33 far 0 98 0 - 6.2-7.1 QD2 LEU 109 - HB THR 33 far 0 99 0 - 6.5-24.7 QD2 LEU 36 - HB THR 33 far 0 84 0 - 7.6-8.5 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 = 1.00: QG2 ILE 28 + QG2 THR 33 OK 95 98 100 98 2.6-3.5 2.1/9107=35, 3.2/9104=35...(19) QD1 ILE 11 + QG2 THR 33 OK 90 100 100 90 1.7-2.2 2.1/9106=35, 189=29...(14) QG1 VAL 29 - QG2 THR 33 far 0 95 0 - 5.2-6.3 QD2 LEU 109 - QG2 THR 33 far 0 96 0 - 5.9-20.9 QD2 LEU 36 - QG2 THR 33 far 0 91 0 - 6.8-7.3 QG2 VAL 69 - QG2 THR 33 far 0 99 0 - 8.9-9.7 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 = 0.66: HB3 ASP 26 + HB THR 33 OK 66 100 70 95 3.3-6.0 8218/2.1=60, 8216/939=38...(9) HB2 ASP 26 - HB THR 33 far 5 99 5 - 3.8-5.7 Violated in 20 structures by 0.83 A. Peak 8218 from cnoeabs.peaks (2.32, 1.02, 21.57 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.65: HB3 ASP 26 + QG2 THR 33 OK 65 99 70 94 3.4-5.2 8217/2.1=62, 8216/944=35...(10) HB2 ASP 26 - QG2 THR 33 far 15 100 15 - 3.7-4.9 HB2 GLU 101 - QG2 THR 33 far 0 63 0 - 9.1-11.0 HG2 GLN 72 - QG2 THR 33 far 0 87 0 - 10.0-11.6 Violated in 20 structures by 0.79 A. Peak 8221 from cnoeabs.peaks (4.25, 1.02, 21.57 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: HA ILE 28 + QG2 THR 33 OK 100 100 100 100 1.9-2.8 9056=75, 8223/941=44...(16) HA VAL 29 - QG2 THR 33 far 0 93 0 - 5.3-6.4 HA LEU 109 - QG2 THR 33 far 0 100 0 - 8.2-22.5 HA3 GLY 106 - QG2 THR 33 far 0 92 0 - 8.7-16.3 HA VAL 102 - QG2 THR 33 far 0 98 0 - 9.0-10.1 Violated in 0 structures by 0.00 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 3.6-4.2 9097=82, 6417/6421=72...(6) HA SER 9 - QG2 THR 33 far 0 100 0 - 7.2-7.7 HA SER 107 - QG2 THR 33 far 0 99 0 - 9.9-17.3 Violated in 8 structures by 0.04 A. Peak 8223 from cnoeabs.peaks (4.25, 5.25, 59.81 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 28 + HA THR 33 OK 100 100 100 100 1.9-2.6 10709=97, 8221/941=60...(16) HA VAL 29 - HA THR 33 far 0 93 0 - 4.3-5.3 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 2.4-3.7 8186=89, 6375/8181=67...(11) QD1 ILE 11 + HA THR 33 OK 40 65 80 77 3.5-4.6 ~9106=26, 11213=24...(8) QG1 VAL 29 + HA THR 33 OK 35 90 40 98 4.3-5.5 2.1/8186=64, 809/8181=50...(9) QD2 LEU 109 - HA THR 33 far 0 87 0 - 7.7-26.8 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 = 0.70: HB3 ASP 26 + HA THR 33 OK 70 99 70 100 4.5-7.8 8218/941=93, 8217/936=89...(7) HB2 ASP 26 - HA THR 33 far 5 100 5 - 5.4-7.3 Violated in 19 structures by 0.89 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 2.1-2.7 8181=93, 11214/941=50...(14) H PHE 10 - HA THR 33 far 0 100 0 - 7.5-8.4 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 = 0.35: H GLN 27 + QG2 THR 33 OK 35 100 35 99 4.7-5.5 9113/2.1=72, 6321/944=70...(10) H LEU 12 - QG2 THR 33 far 0 88 0 - 6.3-7.3 Violated in 20 structures by 1.00 A. Peak 8229 from cnoeabs.peaks (9.18, 3.74, 64.80 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: H GLN 27 - HB2 SER 34 far 15 100 15 - 4.0-6.0 Violated in 17 structures by 1.10 A. Peak 8230 from cnoeabs.peaks (1.97, 3.74, 64.80 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 27 - HB2 SER 34 far 15 99 15 - 4.4-6.6 HB3 GLN 27 - HB2 SER 34 far 15 99 15 - 3.1-5.9 HB2 LYS 31 - HB2 SER 34 far 0 98 0 - 6.2-11.7 Violated in 17 structures by 1.01 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 2.9-4.9 2.1/8187=98, 9063=96...(11) HB3 GLU 110 - HB2 SER 34 far 0 99 0 - 9.6-28.9 Violated in 1 structures by 0.01 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 1.9-2.4 8187=77, 10350/1.8=67...(14) QG1 VAL 29 + HB2 SER 34 OK 67 91 75 98 3.6-4.7 2.1/8187=55, 8191/1.8=46...(11) QD1 ILE 11 - HB2 SER 34 far 0 68 0 - 5.5-7.8 QD2 LEU 109 - HB2 SER 34 far 0 88 0 - 6.1-27.9 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (1.95, 3.65, 64.80 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.97: HB3 GLN 27 + HB3 SER 34 OK 85 90 95 100 3.3-5.1 3.0/8557=64, 3.0/9125=54...(12) HB2 GLN 27 + HB3 SER 34 OK 78 93 85 99 4.4-6.4 3.0/8557=64, 3.0/9125=54...(11) HB2 LYS 31 - HB3 SER 34 far 0 88 0 - 7.4-11.8 Violated in 3 structures by 0.09 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 2.4-3.8 2.5/9146=45, 8240/2.1=38...(21) QE PHE 10 + QD2 LEU 36 OK 98 100 100 98 1.9-3.2 2.2/8238=58, 8240/2.1=35...(20) HZ3 TRP 60 + QD2 LEU 36 OK 23 65 40 87 3.8-5.3 4.3/9146=28, 2.4/9609=28...(15) 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 1.8-2.6 8241/2.1=60, 2.2/8733=33...(20) H LYS 58 - QD2 LEU 36 far 0 81 0 - 5.3-6.2 QE PHE 40 - QD2 LEU 36 far 0 82 0 - 5.8-7.0 HD21 ASN 68 - QD2 LEU 36 far 0 96 0 - 6.5-7.9 HE22 GLN 72 - QD2 LEU 36 far 0 90 0 - 9.3-12.1 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 99 1.9-2.5 9606=56, 9146/2.1=42...(18) H VAL 25 - QD1 LEU 36 far 0 100 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (7.25, 1.15, 24.55 ppm; 2.85 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 60 + QD1 LEU 36 OK 96 100 100 96 1.9-2.9 2.5/8239=50, 9587=27...(23) QE PHE 10 + QD1 LEU 36 OK 87 100 95 91 3.1-3.9 2.2/8241=44, ~8238=23...(17) HZ3 TRP 60 - QD1 LEU 36 far 3 70 5 - 3.7-4.9 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 = 0.73: QD PHE 10 + QD1 LEU 36 OK 73 93 80 99 3.6-4.6 8238/2.1=63, 2.2/8240=38...(19) H LYS 58 - QD1 LEU 36 far 0 98 0 - 5.0-5.9 HD21 ASN 68 - QD1 LEU 36 far 0 75 0 - 8.9-10.5 Violated in 20 structures by 0.58 A. Peak 8242 from cnoeabs.peaks (3.01, 1.15, 24.55 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 58 + QD1 LEU 36 OK 100 100 100 100 1.9-3.1 9556=91, 1.8/8243=63...(21) 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 1.8-3.4 1.8/8242=81...(21) HD3 ARG 66 - QD1 LEU 36 far 0 79 0 - 7.9-9.5 Violated in 0 structures by 0.00 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: QG2 THR 37 + HB2 LEU 36 OK 98 98 100 100 3.9-4.2 8261=98, 9170/3.1=68...(10) QG1 VAL 25 + HB2 LEU 36 OK 97 99 100 98 3.1-4.2 8944/3.0=57, 8945=46...(18) QG2 THR 33 - HB2 LEU 36 far 0 71 0 - 6.9-7.5 HG13 ILE 28 - HB2 LEU 36 far 0 77 0 - 7.2-8.1 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 96 100 100 96 2.2-3.1 8944/3.0=52, 8945/1.8=44...(18) QG2 THR 37 + HB3 LEU 36 OK 86 87 100 99 2.4-2.9 9170/1060=62...(11) HG13 ILE 28 - HB3 LEU 36 far 0 93 0 - 7.8-8.8 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 12 assignments used, quality = 1.00: QG2 THR 37 + HG LEU 36 OK 100 100 100 100 1.9-2.3 8262=100, 9170/2.1=84...(16) QG1 VAL 25 + HG LEU 36 OK 91 94 100 97 3.3-3.9 8944=58, 8247/2.1=42...(17) QG2 THR 33 - HG LEU 109 far 0 45 0 - 5.7-23.4 QG1 VAL 25 - HG LEU 12 far 0 41 0 - 5.9-6.5 HB2 LEU 15 - HG LEU 109 far 0 32 0 - 6.2-23.5 QG2 THR 37 - HG LEU 12 far 0 48 0 - 7.7-8.8 HB2 LEU 15 - HG LEU 12 far 0 25 0 - 8.3-9.5 QG2 THR 37 - HG LEU 109 far 0 58 0 - 8.4-23.7 QG2 THR 33 - HG LEU 36 far 0 87 0 - 9.3-9.9 QG2 THR 74 - HG LEU 12 far 0 30 0 - 9.4-10.2 QG2 THR 33 - HG LEU 12 far 0 36 0 - 9.6-10.5 HG13 ILE 28 - HG LEU 36 far 0 59 0 - 9.7-10.7 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 93 100 100 93 1.8-2.5 8944/2.1=36...(23) QG2 THR 37 + QD2 LEU 36 OK 91 93 100 97 1.9-3.0 9170/2.1=53, 8262/2.1=39...(20) HG13 ILE 28 - QD2 LEU 36 far 0 87 0 - 6.3-7.5 QG2 THR 33 - QD2 LEU 36 far 0 59 0 - 6.8-7.3 HG3 LYS 52 - QD2 LEU 36 far 0 61 0 - 8.8-9.9 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 = 0.98: QD2 LEU 55 + QD2 LEU 36 OK 97 99 100 97 1.7-1.9 8250/2.1=50...(21) QG2 ILE 61 + QD2 LEU 36 OK 31 96 40 80 3.4-4.6 1921/8249=44, ~8251=16...(15) HB2 LYS 58 - QD2 LEU 36 far 0 81 0 - 4.4-5.8 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 1 assignment used, quality = 0.97: QD1 ILE 61 + QD2 LEU 36 OK 97 98 100 99 1.8-3.1 8251/2.1=60, 8374=51...(23) Violated in 4 structures by 0.02 A. Peak 8250 from cnoeabs.peaks (0.33, 1.15, 24.55 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 55 + QD1 LEU 36 OK 99 100 100 99 3.0-3.5 8248/2.1=56...(21) HB2 LYS 58 - QD1 LEU 36 far 5 92 5 - 4.1-5.0 QG2 ILE 61 - QD1 LEU 36 far 0 100 0 - 4.3-5.7 Violated in 11 structures by 0.04 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 2.0-3.2 8376=68, 8249/2.1=63...(22) Violated in 3 structures by 0.02 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 2.2-3.3 3.0/8254=42, 3.0/9164=35...(26) HB3 GLN 27 + QD1 LEU 36 OK 98 99 100 99 1.9-3.5 3.0/8254=42, 3.0/9164=35...(27) HB2 GLU 54 - QD1 LEU 36 far 0 99 0 - 4.4-5.3 HB VAL 6 - QD1 LEU 36 far 0 84 0 - 7.8-12.8 HB VAL 69 - QD1 LEU 36 far 0 100 0 - 7.8-8.9 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 = 0.40: HG2 GLN 27 + QD1 LEU 36 OK 40 73 55 100 3.8-5.0 1.8/9164=60...(20) HG2 PRO 35 - QD1 LEU 36 far 0 88 0 - 7.1-7.6 Violated in 20 structures by 0.75 A. Peak 8255 from cnoeabs.peaks (1.97, 1.46, 44.48 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLN 27 + HB2 LEU 36 OK 100 100 100 100 2.0-3.6 4.0/8997=49, 8253/3.1=40...(23) HB3 GLN 27 + HB2 LEU 36 OK 99 100 100 100 1.8-2.2 4.0/8997=49, 8253/3.1=40...(24) HB2 GLU 54 - HB2 LEU 36 far 0 96 0 - 6.5-7.2 HB VAL 69 - HB2 LEU 36 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.82, 1.00, 19.20 ppm; 2.79 A): 2 out of 13 assignments used, quality = 0.87: QD2 LEU 36 + QG2 THR 37 OK 71 73 100 97 1.9-3.0 2.1/9170=55, 2.1/8262=46...(17) QD1 LEU 51 + QG2 THR 37 OK 54 68 90 89 2.3-4.1 8346/8264=22...(18) QG2 VAL 25 - QG2 THR 37 far 4 85 5 - 3.4-4.2 QD1 LEU 12 - QG2 THR 37 far 0 87 0 - 5.5-6.5 HG2 LYS 52 - QG2 THR 37 far 0 79 0 - 7.4-8.2 QG2 ILE 11 - QG2 THR 37 far 0 79 0 - 7.7-8.5 QG2 ILE 23 - QG2 THR 37 far 0 93 0 - 7.8-8.5 QD1 LEU 109 - QG2 THR 37 far 0 93 0 - 8.0-20.9 QD1 ILE 67 - QG2 THR 37 far 0 91 0 - 8.6-9.6 QG2 VAL 6 - QG2 THR 37 far 0 96 0 - 9.0-11.8 QG2 ILE 28 - QG2 THR 37 far 0 57 0 - 9.5-9.9 QG2 VAL 102 - QG2 THR 37 far 0 95 0 - 9.6-10.7 QG1 VAL 6 - QG2 THR 37 far 0 91 0 - 9.6-13.4 Violated in 0 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 = 0.97: QD2 LEU 55 + QG2 THR 37 OK 97 100 100 97 1.8-2.8 8250/9170=45...(18) QG2 ILE 61 - QG2 THR 37 far 0 100 0 - 5.7-6.3 HB2 LYS 58 - QG2 THR 37 far 0 93 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 8259 from cnoeabs.peaks (0.45, 1.00, 19.20 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 55 + QG2 THR 37 OK 91 93 100 97 3.5-4.3 2.1/8258=87, 3.9/9184=38...(10) QD2 LEU 51 - QG2 THR 37 poor 16 82 20 - 4.5-5.2 QD1 LEU 70 - QG2 THR 37 far 0 81 0 - 6.7-7.8 HB2 LYS 52 - QG2 THR 37 far 0 88 0 - 7.2-8.1 Violated in 15 structures by 0.12 A. Peak 8260 from cnoeabs.peaks (1.14, 1.00, 19.20 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 36 + QG2 THR 37 OK 99 99 100 100 3.2-3.6 9170=96, 2.1/8262=60...(16) HG LEU 51 - QG2 THR 37 far 8 79 10 - 3.7-5.6 HB2 LEU 51 - QG2 THR 37 far 0 65 0 - 4.2-6.1 HG2 LYS 13 - QG2 THR 37 far 0 99 0 - 6.5-9.4 HG3 LYS 13 - QG2 THR 37 far 0 99 0 - 6.5-9.3 HG3 ARG 66 - QG2 THR 37 far 0 99 0 - 6.7-9.3 HD3 LYS 52 - QG2 THR 37 far 0 94 0 - 8.8-9.4 Violated in 20 structures by 0.18 A. Peak 8261 from cnoeabs.peaks (1.46, 1.00, 19.20 ppm; 3.61 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 36 + QG2 THR 37 OK 99 100 100 99 3.9-4.2 3.1/9170=63, 3.0/8262=60...(10) HB3 LEU 51 - QG2 THR 37 far 9 88 10 - 4.3-5.9 HG3 LYS 58 - QG2 THR 37 far 0 100 0 - 4.8-6.4 QB ALA 57 - QG2 THR 37 far 0 92 0 - 5.3-5.8 HD3 LYS 13 - QG2 THR 37 far 0 95 0 - 6.4-9.0 HD2 LYS 13 - QG2 THR 37 far 0 95 0 - 6.5-9.7 HG LEU 70 - QG2 THR 37 far 0 70 0 - 6.9-8.5 QB ALA 47 - QG2 THR 37 far 0 70 0 - 7.0-8.3 HG13 ILE 11 - QG2 THR 37 far 0 59 0 - 7.1-8.4 HB2 LEU 109 - QG2 THR 37 far 0 96 0 - 7.3-24.0 QB ALA 45 - QG2 THR 37 far 0 100 0 - 8.9-10.0 Violated in 20 structures by 0.36 A. Peak 8262 from cnoeabs.peaks (1.57, 1.00, 19.20 ppm; 3.34 A): 1 out of 9 assignments used, quality = 0.99: HG LEU 36 + QG2 THR 37 OK 99 100 100 99 1.9-2.3 2.1/9170=73, 3.0/8261=48...(14) HB2 LEU 55 - QG2 THR 37 far 0 73 0 - 4.8-5.7 HB3 LYS 58 - QG2 THR 37 far 0 93 0 - 6.2-6.9 HB2 ARG 66 - QG2 THR 37 far 0 95 0 - 6.5-7.6 HB3 LEU 109 - QG2 THR 37 far 0 95 0 - 6.8-23.8 HB3 LYS 13 - QG2 THR 37 far 0 81 0 - 8.1-9.2 HG LEU 109 - QG2 THR 37 far 0 63 0 - 8.4-23.7 HB2 LEU 70 - QG2 THR 37 far 0 70 0 - 8.9-9.7 QB ALA 62 - QG2 THR 37 far 0 100 0 - 9.2-9.9 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 = 0.98: HB VAL 25 + QG2 THR 37 OK 84 99 100 85 2.0-3.2 669=37, 6306/8266=31...(14) HB3 LEU 36 + QG2 THR 37 OK 75 79 100 95 2.4-2.9 1.8/8261=49, 3.1/9170=44...(11) HG LEU 55 + QG2 THR 37 OK 62 84 85 86 3.3-4.0 2.1/8258=58, 2.1/8259=40...(9) HB3 PRO 35 - QG2 THR 37 far 0 59 0 - 6.3-6.8 HG12 ILE 23 - QG2 THR 37 far 0 100 0 - 7.0-7.6 HB3 ARG 66 - QG2 THR 37 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (2.34, 1.00, 19.20 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 54 + QG2 THR 37 OK 100 100 100 100 2.5-3.2 1.8/8343=72, 8345=71...(12) HB2 ASP 26 - QG2 THR 37 far 0 91 0 - 6.3-7.5 HB3 ASP 26 - QG2 THR 37 far 0 96 0 - 6.4-7.6 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 4 assignments used, quality = 1.00: QE PHE 40 + QG2 THR 37 OK 97 100 100 97 3.1-4.1 10400=51, 10395/2.1=40...(20) HZ PHE 40 + QG2 THR 37 OK 91 95 100 96 2.9-3.6 2.2/10400=44...(16) QD PHE 10 - QG2 THR 37 far 0 77 0 - 4.7-5.4 HD21 ASN 68 - QG2 THR 37 far 0 94 0 - 8.4-9.6 Violated in 1 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (7.45, 1.00, 19.20 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.95: H VAL 25 + QG2 THR 37 OK 95 100 100 95 3.0-4.0 8959/3.0=46...(8) HZ2 TRP 60 - QG2 THR 37 far 0 96 0 - 5.6-6.3 Violated in 9 structures by 0.09 A. Peak 8271 from cnoeabs.peaks (7.07, 3.49, 63.43 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.95: QE PHE 40 + HB2 SER 38 OK 88 99 100 89 3.2-4.1 10395/9181=33...(11) HZ PHE 40 + HB2 SER 38 OK 58 96 75 80 4.1-5.0 10760/9181=25...(10) Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (7.07, 3.70, 63.43 ppm; 4.23 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 40 - HB3 SER 38 poor 20 100 20 - 4.9-5.7 HZ PHE 40 - HB3 SER 38 far 0 88 0 - 5.4-6.3 Violated in 20 structures by 0.80 A. Peak 8273 from cnoeabs.peaks (4.86, 3.49, 63.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.87: HA THR 37 + HB2 SER 38 OK 87 92 100 95 4.5-4.6 8274/1.8=71, 3.6/1085=59...(5) 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 = 0.93: HA THR 37 + HB3 SER 38 OK 93 96 100 97 4.6-4.7 8273/1.8=79...(6) Violated in 20 structures by 0.54 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 8373=97, 8372/1.8=94...(13) QD2 LEU 55 - HB3 ASP 65 far 0 89 0 - 6.4-7.6 QG1 VAL 21 - HB2 PHE 40 far 0 88 0 - 6.6-8.0 HB2 LYS 58 - HB3 ASP 65 far 0 78 0 - 8.0-9.7 QG1 VAL 21 - HB2 ASP 82 far 0 72 0 - 8.3-9.4 QG2 VAL 76 - HB2 ASP 82 far 0 48 0 - 8.3-9.6 QD2 LEU 55 - HB2 PHE 40 far 0 100 0 - 8.9-9.7 QG2 VAL 76 - HB2 PHE 40 far 0 61 0 - 10.0-11.8 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 7 assignments used, quality = 1.00: QD PHE 41 + HG2 ARG 44 OK 99 100 100 99 3.5-6.1 2.5/10903=56, ~10902=55...(11) QD PHE 41 + HG3 ARG 44 OK 89 100 90 99 2.0-6.4 ~10902=55, ~10899=53...(11) HH2 TRP 80 - HG2 ARG 44 far 0 90 0 - 6.8-12.2 HH2 TRP 80 - HG3 ARG 44 far 0 89 0 - 7.0-11.7 HE22 GLN 19 - HG3 ARG 44 far 0 61 0 - 9.3-19.0 HE22 GLN 19 - HG2 ARG 44 far 0 61 0 - 9.5-18.5 H LEU 17 - HG3 ARG 44 far 0 87 0 - 9.7-15.1 Violated in 1 structures by 0.01 A. Peak 8293 from cnoeabs.peaks (1.63, 1.47, 21.93 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.90: HB2 ARG 44 + QB ALA 45 OK 90 99 100 90 3.0-3.8 6542/2.9=51, 9272/2.1=25...(15) HB2 GLN 50 - QB ALA 45 far 0 100 0 - 4.5-5.9 HB3 PRO 43 - QB ALA 45 far 0 98 0 - 6.5-7.5 Violated in 4 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 = 0.89: HA ALA 47 + QB ALA 45 OK 89 100 100 90 4.0-4.9 2.9/8301=63...(6) HA ALA 24 - QB ALA 45 far 0 92 0 - 8.7-10.2 HA SER 38 - QB ALA 45 far 0 100 0 - 9.7-11.1 Violated in 3 structures by 0.02 A. Peak 8296 from cnoeabs.peaks (6.37, 1.47, 21.93 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.60: HE21 GLN 50 + QB ALA 45 OK 60 100 60 100 1.9-6.4 9393=99, 1.7/9394=71...(5) QE TYR 39 - QB ALA 45 far 0 93 0 - 6.4-11.6 Violated in 18 structures by 1.17 A. Peak 8297 from cnoeabs.peaks (7.35, 1.47, 21.93 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.65: HE22 GLN 50 + QB ALA 45 OK 65 100 65 100 2.6-5.9 9394=99, 1.7/9393=82...(5) HZ3 TRP 42 - QB ALA 45 far 0 98 0 - 6.2-8.9 Violated in 8 structures by 0.65 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 4.3-4.9 3.0/6554=91, 5.0=80...(9) HA ASN 20 - QB ALA 45 far 0 87 0 - 8.6-10.6 Violated in 7 structures by 0.03 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 2.9-5.3 3.5/9393=77, 3.5/9394=76...(6) HB2 PHE 41 + QB ALA 45 OK 70 91 100 77 2.7-5.2 10896/8293=43...(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 = 0.85: HB2 TRP 42 + QB ALA 45 OK 66 99 75 90 4.3-6.1 ~8294=32, ~9240=26...(12) HB3 TRP 42 + QB ALA 45 OK 34 99 40 87 4.9-7.1 ~8294=32, ~9240=26...(11) HB3 ASP 46 + QB ALA 45 OK 34 99 35 99 4.6-5.6 1.8/9270=73...(7) Violated in 6 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 99 3.7-5.2 4.6/6554=70, 2.9/8295=69...(10) HE22 GLN 49 - QB ALA 45 far 0 91 0 - 8.1-9.3 Violated in 6 structures by 0.05 A. Peak 8303 from cnoeabs.peaks (0.75, 1.43, 20.20 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 23 + QB ALA 47 OK 100 100 100 100 1.8-2.2 2.1/8305=60...(19) QG2 VAL 69 - QB ALA 47 far 0 84 0 - 7.5-8.6 QD2 LEU 109 - QB ALA 47 far 0 100 0 - 8.6-19.0 QD2 LEU 36 - QB ALA 47 far 0 63 0 - 9.3-10.6 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 2 assignments used, quality = 1.00: QD1 ILE 77 + QB ALA 47 OK 100 100 100 100 2.1-3.4 10789=95, 8546/8303=53...(15) HB2 PRO 43 - QB ALA 47 far 0 100 0 - 5.7-8.2 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 = 0.98: HG13 ILE 23 + QB ALA 47 OK 98 99 100 98 1.9-2.1 2.1/8303=71, 1.8/8143=63...(14) HB3 LEU 15 - QB ALA 47 far 0 98 0 - 7.1-8.6 HD2 LYS 52 - QB ALA 47 far 0 100 0 - 7.6-8.8 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 = 0.77: HB3 GLN 50 + QB ALA 47 OK 77 94 85 97 4.1-5.7 1411/2.1=43, ~1401=42...(10) Violated in 20 structures by 0.45 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 1.9-3.4 9216=79, 1.8/9214=62...(19) HB3 GLN 81 - QB ALA 47 far 0 65 0 - 8.2-11.3 HG3 GLN 72 - QB ALA 47 far 0 73 0 - 9.4-11.4 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 = 0.98: HB3 TRP 42 + QB ALA 47 OK 90 100 100 90 1.9-3.8 4.2/9282=28...(14) HB2 TRP 42 + QB ALA 47 OK 84 100 95 88 1.8-4.8 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 - 8.1-9.3 Violated in 1 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 1.9-3.9 1.8/8307=68, 9214=63...(19) HB3 TRP 48 + QB ALA 47 OK 80 100 100 80 3.6-4.0 3.0/9315=41...(7) HA ILE 77 - QB ALA 47 far 0 100 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 8310 from cnoeabs.peaks (3.39, 4.23, 54.83 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 40 + HA ALA 47 OK 100 100 100 100 2.2-3.2 9214/2.1=88, 1.8/9292=74...(14) HB3 TRP 48 - HA ALA 47 far 0 100 0 - 5.7-5.8 HA ILE 77 - HA ALA 47 far 0 100 0 - 8.8-10.1 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...(9) HA ASN 20 - QB ALA 47 far 0 99 0 - 7.7-8.6 HA VAL 25 - QB ALA 47 far 0 99 0 - 8.3-9.4 HA LYS 13 - QB ALA 47 far 0 65 0 - 9.1-9.9 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 = 0.98: HA TRP 42 + QB ALA 47 OK 87 100 95 92 3.6-5.1 4.7/9282=37, 3.0/8308=37...(8) HA ALA 22 + QB ALA 47 OK 84 99 100 84 3.5-4.1 8910/8305=37...(8) 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 = 0.99: H TRP 42 + QB ALA 47 OK 96 100 100 96 3.9-4.6 9237=50, 9235/9293=36...(13) H PHE 41 + QB ALA 47 OK 74 100 75 98 2.8-5.1 9233=55, 6494/10401=50...(11) Violated in 8 structures by 0.04 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 3.0-3.5 9296=51, 2.5/9354=48...(8) HH2 TRP 42 - HA GLN 49 far 0 99 0 - 6.9-11.9 HE3 TRP 48 - HA LEU 51 far 0 71 0 - 8.3-9.0 QE PHE 10 - HA LEU 51 far 0 64 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (8.38, 3.46, 57.68 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: H ASP 53 + HA GLN 49 OK 99 99 100 100 3.8-4.4 6656=52, 1527/1356=52...(14) H ASP 53 + HA LEU 51 OK 69 69 100 99 4.1-5.0 6660/3.6=72...(10) H TRP 48 - HA GLN 49 far 3 59 5 - 5.3-5.5 H TRP 48 - HA LEU 51 far 0 36 0 - 6.9-7.6 H ALA 73 - HA LEU 51 far 0 71 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8324 from cnoeabs.peaks (1.75, 0.48, 25.53 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.92: HB ILE 23 + QD2 LEU 51 OK 75 84 95 94 2.8-4.7 3.0/8932=49, 3.2/8144=37...(15) HG12 ILE 23 + QD2 LEU 51 OK 67 81 85 98 3.6-4.7 8932=73, 2.1/8144=51...(16) HG LEU 55 - QD2 LEU 51 far 0 100 0 - 4.3-5.3 HB3 LEU 36 - QD2 LEU 51 far 0 100 0 - 6.9-7.9 HB3 ARG 66 - QD2 LEU 51 far 0 70 0 - 7.2-8.4 Violated in 11 structures by 0.13 A. Peak 8325 from cnoeabs.peaks (7.08, 3.47, 57.31 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: HZ PHE 40 + HA LEU 51 OK 96 99 100 96 2.5-4.3 9452/6677=38...(23) QE PHE 40 + HA LEU 51 OK 94 96 100 98 2.0-3.2 8157/1483=48...(22) HH2 TRP 48 - HA GLN 49 far 0 71 0 - 5.8-6.6 QE PHE 40 - HA GLN 49 far 0 65 0 - 7.1-7.8 QD PHE 10 - HA LEU 51 far 0 59 0 - 8.3-9.4 HZ PHE 40 - HA GLN 49 far 0 70 0 - 8.3-9.1 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 = 0.94: QE PHE 40 + QD2 LEU 51 OK 79 79 100 100 3.5-4.3 8157/2.1=67...(23) QD PHE 40 + QD2 LEU 51 OK 71 75 95 100 3.5-4.9 9220/2.1=59, ~8156=51...(29) HZ PHE 40 - QD2 LEU 51 far 0 100 0 - 5.1-6.4 HH2 TRP 48 - QD2 LEU 51 far 0 94 0 - 6.7-7.9 HE22 GLN 72 - QD2 LEU 51 far 0 70 0 - 7.3-8.8 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 2.0-3.0 8464=100, 8327/3.0=55...(27) 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 1.9-4.2 8464/3.0=87...(31) 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 3.3-4.2 10434/1.8=73...(23) QD1 LEU 55 - HD3 LYS 52 far 0 75 0 - 6.8-7.7 Violated in 4 structures by 0.03 A. Peak 8335 from cnoeabs.peaks (7.06, 1.96, 29.33 ppm; 3.64 A): 3 out of 14 assignments used, quality = 0.97: HE22 GLN 72 + HB3 GLU 101 OK 71 99 100 72 2.1-3.9 2278/9673=29...(10) HZ PHE 40 + HB2 GLU 54 OK 71 71 100 99 3.8-4.5 9452/6685=36...(23) HE22 GLN 72 + HB2 GLN 72 OK 66 66 100 99 3.4-4.2 7019/3.0=63, 4.5=51...(13) QE PHE 40 - HB2 GLU 54 far 0 99 0 - 4.6-5.3 QE PHE 99 - HG13 ILE 90 far 0 99 0 - 4.9-12.0 HD21 ASN 68 - HB2 GLN 72 far 0 67 0 - 5.6-7.5 QE PHE 99 - HB2 GLN 72 far 0 65 0 - 5.7-8.6 HD21 ASN 68 - HB3 GLU 101 far 0 99 0 - 6.1-7.8 QD PHE 10 - HB2 GLU 54 far 0 97 0 - 6.7-7.7 QE PHE 99 - HB2 GLU 94 far 0 81 0 - 7.0-9.9 QE PHE 99 - HB3 GLU 101 far 0 98 0 - 7.1-7.7 QD PHE 10 - HB2 GLN 72 far 0 61 0 - 9.2-11.6 QD PHE 10 - HB3 GLU 63 far 0 92 0 - 9.5-10.1 QE PHE 40 - HB2 GLN 72 far 0 65 0 - 9.5-12.3 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 100 100 100 100 3.0-4.0 9452/6686=49...(22) QE PHE 40 + HB3 GLU 54 OK 86 87 100 99 3.8-4.4 8157/10683=39...(17) QD PHE 40 - HB3 GLU 54 far 0 65 0 - 5.7-6.3 H LYS 98 - HB3 GLU 94 far 0 88 0 - 6.0-7.7 H LYS 98 - HG12 ILE 90 far 0 92 0 - 7.2-12.1 Violated in 0 structures by 0.00 A. Peak 8337 from cnoeabs.peaks (7.08, 2.26, 35.99 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.98: HZ PHE 40 + HG3 GLU 54 OK 92 98 95 99 3.2-4.7 8338/1.8=39, ~9946=37...(20) QE PHE 40 + HG3 GLU 54 OK 72 99 75 98 3.9-4.8 8338/1.8=37...(16) QD PHE 10 - HG3 GLU 54 far 0 70 0 - 9.5-10.5 Violated in 6 structures by 0.07 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 98 99 100 99 1.9-2.9 8337/1.8=37...(23) QE PHE 40 + HG2 GLU 54 OK 94 96 100 98 2.9-3.7 10400/8264=34...(17) QE PHE 99 - HG2 GLU 75 far 0 51 0 - 4.7-6.2 HE22 GLN 72 - HG2 GLU 75 far 0 68 0 - 5.1-7.7 QD PHE 10 - HG2 GLU 54 far 0 61 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 8339 from cnoeabs.peaks (0.97, 4.04, 58.78 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.82: QG2 THR 37 + HA GLU 54 OK 82 82 100 99 4.0-4.3 9192/3.0=64...(6) QG1 VAL 25 - HA GLU 54 far 0 100 0 - 6.8-7.9 HG3 LYS 52 - HA GLU 54 far 0 77 0 - 7.6-9.2 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 1.8-2.0 9192=100, 9189/1.8=83...(17) QG1 VAL 25 + HB2 GLU 54 OK 30 92 65 50 4.5-5.6 9988/1630=13, 8952=12...(8) HB3 GLN 50 - HB2 GLU 54 far 0 68 0 - 6.6-8.4 QG1 VAL 25 - HB2 GLN 72 far 0 56 0 - 6.7-9.0 QG2 THR 74 - HB2 GLN 72 far 0 40 0 - 7.4-7.9 QG1 VAL 25 - HB3 GLU 101 far 0 89 0 - 8.7-10.2 QG2 THR 74 - HB3 GLU 101 far 0 68 0 - 9.3-10.8 QG2 THR 37 - HB2 GLN 72 far 0 67 0 - 9.6-12.1 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 3.5-3.8 9188=85, 8264/1.8=70...(12) HB3 GLN 50 - HG3 GLU 54 far 0 87 0 - 5.1-7.0 QG1 VAL 25 - HG3 GLU 54 far 0 75 0 - 6.8-7.8 Violated in 20 structures by 0.23 A. Peak 8344 from cnoeabs.peaks (0.84, 2.26, 35.99 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 51 - HG3 GLU 54 far 0 93 0 - 5.0-5.9 QG2 VAL 25 - HG3 GLU 54 far 0 99 0 - 7.2-8.4 QD1 LEU 12 - HG3 GLU 54 far 0 99 0 - 9.2-10.8 Violated in 20 structures by 1.27 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 100 100 100 100 2.5-3.2 8264=82, 8343/1.8=62...(12) QG2 THR 74 + HG2 GLU 75 OK 40 50 95 84 3.5-4.2 4.2/7063=26...(10) HB3 GLN 50 - HG2 GLU 54 far 0 68 0 - 4.3-6.5 QG1 VAL 25 - HG2 GLU 54 far 0 92 0 - 5.8-7.0 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 13 assignments used, quality = 0.83: QD1 LEU 51 + HG2 GLU 54 OK 83 85 100 97 4.0-5.0 10683/1642=64...(9) QG2 VAL 102 - HG2 GLU 75 poor 16 78 20 - 4.7-6.1 QG2 VAL 25 - HG2 GLU 54 far 0 96 0 - 6.1-7.3 QD1 LEU 12 - HG2 GLU 75 far 0 74 0 - 6.4-8.0 QG2 ILE 23 - HG2 GLU 75 far 0 56 0 - 7.6-8.8 HG2 LYS 52 - HG2 GLU 54 far 0 59 0 - 7.7-9.3 HD2 LYS 98 - HG2 GLU 75 far 0 47 0 - 7.8-10.7 QD1 LEU 12 - HG2 GLU 54 far 0 97 0 - 7.9-9.5 QG2 VAL 25 - HG2 GLU 75 far 0 73 0 - 8.9-10.5 QG2 ILE 23 - HG2 GLU 54 far 0 79 0 - 9.5-10.7 QD1 ILE 67 - HG2 GLU 75 far 0 53 0 - 9.7-11.4 QD1 LEU 109 - HG2 GLU 54 far 0 99 0 - 9.9-25.2 QD1 LEU 51 - HG2 GLU 75 far 0 62 0 - 9.9-11.8 Violated in 17 structures by 0.32 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 - 4.8-7.2 Violated in 20 structures by 1.79 A. Peak 8348 from cnoeabs.peaks (0.88, 0.43, 25.67 ppm; 3.00 A): 4 out of 18 assignments used, quality = 1.00: QG1 VAL 69 + QD1 LEU 55 OK 97 97 100 100 2.8-3.2 8451=97, 2.1/10472=45...(16) QD1 LEU 51 + QD1 LEU 55 OK 70 91 90 86 1.9-5.4 8071/2.1=28...(16) QG2 VAL 25 + QD1 LEU 55 OK 60 75 100 80 2.4-3.4 ~8150=22, 8071/2.1=21...(17) QG2 ILE 67 + QD1 LEU 70 OK 57 70 85 96 2.5-4.0 2114/8429=40...(16) QD1 LEU 51 - QD1 LEU 70 far 0 72 0 - 3.9-6.4 QD1 LEU 12 - QD1 LEU 55 far 0 73 0 - 4.9-6.0 QG2 VAL 25 - QD1 LEU 70 far 0 57 0 - 5.1-6.0 QG1 VAL 69 - QD1 LEU 70 far 0 79 0 - 5.3-5.7 QG2 ILE 67 - QD1 LEU 55 far 0 90 0 - 5.6-6.7 QD1 LEU 12 - QD1 LEU 70 far 0 56 0 - 5.8-6.6 QG2 ILE 11 - QD1 LEU 55 far 0 82 0 - 7.0-8.0 QG1 VAL 6 - QD1 LEU 55 far 0 68 0 - 7.5-12.8 QG1 VAL 103 - QD1 LEU 55 far 0 100 0 - 7.7-10.8 QG2 VAL 103 - QD1 LEU 55 far 0 95 0 - 7.8-10.8 QG2 VAL 102 - QD1 LEU 55 far 0 59 0 - 8.3-9.8 QG2 VAL 102 - QD1 LEU 70 far 0 44 0 - 8.7-9.8 QG2 ILE 11 - QD1 LEU 70 far 0 64 0 - 9.5-10.5 QG1 VAL 6 - QD1 LEU 70 far 0 51 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (1.12, 0.43, 25.67 ppm; 3.17 A): 4 out of 11 assignments used, quality = 0.97: HG3 ARG 66 + QD1 LEU 70 OK 73 78 100 93 1.9-4.0 9712=45, 8428/8429=36...(14) HG LEU 51 + QD1 LEU 70 OK 61 84 75 97 3.5-6.9 9409/2.1=42, ~9410=34...(15) HG3 ARG 66 + QD1 LEU 55 OK 47 96 50 98 2.2-4.8 9712=33, 1.8/9710=24...(39) HG LEU 51 + QD1 LEU 55 OK 45 100 55 82 3.3-4.5 10429=22, ~8071=20...(14) QD1 LEU 36 - QD1 LEU 55 far 0 71 0 - 4.5-5.4 HB2 LEU 51 - QD1 LEU 55 far 0 98 0 - 4.5-6.0 HB2 LEU 51 - QD1 LEU 70 far 0 80 0 - 5.2-6.7 QG2 THR 8 - QD1 LEU 55 far 0 71 0 - 6.2-7.7 HG2 LYS 13 - QD1 LEU 55 far 0 73 0 - 8.2-10.5 HG3 LYS 13 - QD1 LEU 55 far 0 73 0 - 8.3-10.9 QD1 LEU 36 - QD1 LEU 70 far 0 54 0 - 8.4-9.4 Violated in 3 structures by 0.02 A. Peak 8350 from cnoeabs.peaks (1.44, 0.43, 25.67 ppm; 3.07 A): 2 out of 11 assignments used, quality = 0.96: HG LEU 70 + QD1 LEU 70 OK 83 83 100 100 2.1-2.1 2.1=100 HG LEU 70 + QD1 LEU 55 OK 78 99 100 78 2.9-3.7 2228=31, 2.1/8566=23...(10) HG3 LYS 58 - QD1 LEU 55 far 0 75 0 - 5.0-7.3 HB2 LEU 36 - QD1 LEU 55 far 0 88 0 - 5.4-7.0 QB ALA 57 - QD1 LEU 55 far 0 100 0 - 6.6-6.8 HG13 ILE 11 - QD1 LEU 55 far 0 98 0 - 7.2-8.5 QB ALA 47 - QD1 LEU 70 far 0 83 0 - 7.7-8.4 QB ALA 57 - QD1 LEU 70 far 0 84 0 - 7.8-8.8 QB ALA 47 - QD1 LEU 55 far 0 99 0 - 8.0-9.1 HG3 LYS 58 - QD1 LEU 70 far 0 57 0 - 8.1-11.2 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 2 assignments used, quality = 0.93: QD1 ILE 61 + QD2 LEU 55 OK 93 94 100 99 2.2-3.9 8251/8250=49...(35) QD1 LEU 15 - QG2 VAL 76 far 0 35 0 - 8.1-9.7 Violated in 10 structures by 0.13 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 98 99 100 100 2.9-3.8 8241/8250=72...(17) H LYS 58 + QD2 LEU 55 OK 90 91 100 99 4.8-5.2 9545/8351=60...(15) QE PHE 99 + QG2 VAL 76 OK 55 55 100 100 2.0-3.1 9922/3.2=66...(23) QE PHE 40 + QD2 LEU 55 OK 35 70 65 77 4.5-5.8 10400/8258=43...(9) HE22 GLN 72 - QG2 VAL 76 far 2 43 5 - 5.1-7.7 HD21 ASN 68 - QD2 LEU 55 far 0 88 0 - 6.5-8.0 HD21 ASN 68 - QG2 VAL 76 far 0 49 0 - 9.2-10.3 HE22 GLN 72 - QD2 LEU 55 far 0 79 0 - 9.4-12.0 QE PHE 40 - QG2 VAL 76 far 0 37 0 - 9.4-10.9 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): 1 out of 4 assignments used, quality = 0.92: HB2 GLU 56 + QB ALA 57 OK 92 94 100 98 4.2-4.4 6735/6740=70...(9) HB2 GLU 54 - QB ALA 57 far 13 85 15 - 4.6-5.1 HG3 GLU 56 - QB ALA 57 far 0 71 0 - 6.1-6.3 HB2 GLU 110 - QB ALA 57 far 0 61 0 - 8.9-30.4 Violated in 20 structures by 0.39 A. Peak 8368 from cnoeabs.peaks (1.57, 3.90, 61.22 ppm; 3.52 A): 1 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...(16) HB3 LYS 58 - HA ILE 61 far 14 95 15 - 4.2-5.3 HB2 LEU 55 - HA ILE 61 far 0 70 0 - 4.6-7.7 HB2 ARG 66 - HA ILE 61 far 0 93 0 - 5.5-7.3 HG LEU 36 - HA ILE 61 far 0 100 0 - 7.8-9.0 HG13 ILE 67 - HA ILE 61 far 0 81 0 - 9.3-9.9 Violated in 20 structures by 0.31 A. Peak 8369 from cnoeabs.peaks (1.13, 0.34, 15.66 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.75: HG3 ARG 66 + QG2 ILE 61 OK 75 100 75 100 3.9-5.2 9713=99, 1.8/9711=68...(20) QD1 LEU 36 - QG2 ILE 61 poor 18 92 20 - 4.3-5.7 HG LEU 51 - QG2 ILE 61 far 0 93 0 - 6.6-8.5 QG2 THR 5 - QG2 ILE 61 far 0 100 0 - 7.0-12.8 HB2 LEU 51 - QG2 ILE 61 far 0 84 0 - 8.8-9.8 HD3 LYS 52 - QG2 ILE 61 far 0 81 0 - 8.9-10.4 Violated in 20 structures by 0.68 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 1.9-3.6 2.9/8369=68...(21) HG LEU 55 + QG2 ILE 61 OK 58 70 85 99 4.3-5.2 2.1/1693=43, ~8351=38...(26) HB3 LEU 36 - QG2 ILE 61 far 0 63 0 - 6.7-8.0 HB VAL 25 - QG2 ILE 61 far 0 100 0 - 6.9-8.0 Violated in 0 structures by 0.00 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...(24) HB2 ARG 66 + QG2 ILE 61 OK 94 96 100 97 2.0-3.6 2.9/9713=42, 2.9/9711=39...(21) HB2 LEU 55 + QG2 ILE 61 OK 73 77 100 95 2.0-3.9 3.1/1693=25, 1.8/1677=22...(29) HB3 LYS 58 + QG2 ILE 61 OK 57 91 65 97 3.7-5.0 8377/1921=38...(31) HG13 ILE 67 - QG2 ILE 61 far 0 87 0 - 5.7-6.5 HG LEU 36 - QG2 ILE 61 far 0 99 0 - 5.7-6.9 HB2 LEU 70 - QG2 ILE 61 far 0 73 0 - 8.6-9.4 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 = 0.95: HB2 ASP 65 + QG2 ILE 61 OK 95 100 95 100 2.4-4.6 8416=77, 1.8/8373=75...(13) HB2 ASP 53 - QG2 ILE 61 far 0 90 0 - 8.7-10.6 Violated in 3 structures by 0.09 A. Peak 8373 from cnoeabs.peaks (2.65, 0.34, 15.66 ppm; 3.54 A): 1 out of 3 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 far 0 99 0 - 4.9-6.6 HG3 GLN 72 - QG2 ILE 61 far 0 96 0 - 9.9-11.1 Violated in 3 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 1.8-3.1 8249=98, 2.1/8251=67...(23) HB3 LEU 55 + QD1 ILE 61 OK 59 96 65 94 2.2-5.2 3.1/8351=42, 3.0/8380=37...(28) QG2 VAL 69 - QD1 ILE 61 far 0 100 0 - 5.3-6.5 QD1 ILE 67 - QD1 ILE 61 far 0 96 0 - 7.6-8.8 QG2 ILE 28 - QD1 ILE 61 far 0 100 0 - 7.9-8.7 QG1 VAL 29 - QD1 ILE 61 far 0 71 0 - 8.1-9.3 QD1 ILE 11 - QD1 ILE 61 far 0 93 0 - 8.4-9.0 HG2 LYS 52 - QD1 ILE 61 far 0 99 0 - 9.1-10.9 QD1 ILE 23 - QD1 ILE 61 far 0 75 0 - 9.6-11.4 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 4 assignments used, quality = 0.98: HD3 LYS 58 + QD1 ILE 61 OK 98 98 100 100 1.8-3.2 9551=97, 1.8/9396=77...(30) QB ALA 3 - QD1 ILE 61 far 0 98 0 - 6.0-16.7 QB ALA 64 - QD1 ILE 61 far 0 100 0 - 8.1-8.5 HB3 LYS 52 - QD1 ILE 61 far 0 90 0 - 8.3-10.2 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 6 assignments used, quality = 1.00: QD1 LEU 36 + QD1 ILE 61 OK 100 100 100 100 2.0-3.2 8251=99, 2.1/8249=76...(22) HG3 ARG 66 - QD1 ILE 61 far 0 99 0 - 6.6-8.3 QG2 THR 5 - QD1 ILE 61 far 0 99 0 - 7.0-11.7 HG LEU 51 - QD1 ILE 61 far 0 73 0 - 7.7-9.8 HB2 LEU 51 - QD1 ILE 61 far 0 59 0 - 9.0-10.7 HB2 LEU 12 - QD1 ILE 61 far 0 61 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8377 from cnoeabs.peaks (1.57, 0.10, 14.62 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.95: HB3 LYS 58 + QD1 ILE 61 OK 93 93 100 100 1.9-2.5 9548=47, 1.8/9547=45...(32) HB2 LEU 55 + QD1 ILE 61 OK 28 73 40 96 3.3-5.7 3.1/8351=49, 3.0/8380=43...(22) HG LEU 36 - QD1 ILE 61 poor 20 100 20 - 3.5-5.0 HB2 ARG 66 - QD1 ILE 61 far 0 95 0 - 4.5-6.6 QB ALA 62 - QD1 ILE 61 far 0 100 0 - 4.8-5.8 HG13 ILE 67 - QD1 ILE 61 far 0 84 0 - 8.4-9.5 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 4 assignments used, quality = 1.00: HA LEU 55 + QD1 ILE 61 OK 100 100 100 100 2.0-3.9 1696/8351=67...(27) HA GLU 63 - QD1 ILE 61 far 0 81 0 - 7.0-7.8 HB2 SER 34 - QD1 ILE 61 far 0 61 0 - 8.1-9.6 HD2 PRO 35 - QD1 ILE 61 far 0 100 0 - 9.2-10.3 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 92 99 100 93 2.8-3.8 2.5/9639=29, 4.3/9640=28...(22) QE PHE 10 + QD1 ILE 61 OK 91 93 100 98 1.9-2.3 9571/9396=33...(27) HH2 TRP 60 + QD1 ILE 61 OK 77 82 100 94 2.5-3.1 2.5/9640=39...(19) HD1 TRP 60 + QD1 ILE 61 OK 50 65 80 96 3.9-5.0 2.6/9601=56...(16) Violated in 0 structures by 0.00 A. Peak 8382 from cnoeabs.peaks (6.89, 0.34, 15.66 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: H ASP 65 + QG2 ILE 61 OK 99 99 100 100 4.3-4.5 6848/8418=71...(10) H TRP 60 - QG2 ILE 61 far 0 99 0 - 5.0-5.4 Violated in 20 structures by 0.39 A. Peak 8383 from cnoeabs.peaks (7.26, 0.34, 15.66 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 10 + QG2 ILE 61 OK 96 99 100 96 2.4-3.9 2.2/11038=46...(24) HZ3 TRP 60 + QG2 ILE 61 OK 21 61 40 87 4.1-5.9 ~9610=16, ~10891=15...(24) HH2 TRP 60 - QG2 ILE 61 far 0 100 0 - 4.6-6.4 Violated in 11 structures by 0.08 A. Peak 8384 from cnoeabs.peaks (7.82, 0.34, 15.66 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H ARG 66 + QG2 ILE 61 OK 99 99 100 100 2.9-3.4 8418=98, 6848/8382=51...(17) H THR 37 - QG2 ILE 61 far 0 100 0 - 8.1-9.2 HD22 ASN 71 - QG2 ILE 61 far 0 70 0 - 9.6-11.6 Violated in 0 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 2.4-2.6 8412=75, 6844/8392=51...(12) 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 2 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...(12) HA ILE 61 - HA ALA 57 far 0 32 0 - 9.3-10.3 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 99 100 100 3.7-3.9 8368=88, 6808/6815=72...(16) HB3 SER 4 - QB ALA 62 far 0 85 0 - 9.3-15.7 HA VAL 69 - QB ALA 62 far 0 81 0 - 9.4-10.1 Violated in 20 structures by 0.46 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 2.0-2.4 6847/8386=67...(12) HB3 PHE 10 - QB ALA 62 far 0 100 0 - 7.4-8.4 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 99 100 100 100 3.3-3.6 8409=92, 6836/10459=57...(11) QB ALA 3 - QB ALA 62 far 0 96 0 - 7.4-15.5 HD3 LYS 58 - QB ALA 62 far 0 99 0 - 7.9-9.4 Violated in 20 structures by 0.43 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...(24) QD2 LEU 55 - QB ALA 62 far 0 100 0 - 6.7-7.8 HB2 LYS 58 - QB ALA 62 far 0 96 0 - 6.9-8.2 Violated in 6 structures by 0.02 A. Peak 8394 from cnoeabs.peaks (0.89, 2.17, 35.50 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.98: QG2 ILE 67 + HG2 GLU 63 OK 97 98 100 100 4.0-4.5 2.1/8399=79...(21) QG2 ILE 67 + HG3 GLU 63 OK 34 98 35 100 4.3-5.1 ~8399=52, 2114/8433=48...(21) QG1 VAL 69 - HG2 GLU 63 far 0 100 0 - 8.6-9.4 QG1 VAL 69 - HG3 GLU 63 far 0 100 0 - 8.7-9.4 QD1 LEU 51 - HG3 GLU 63 far 0 77 0 - 9.5-12.9 QD1 LEU 51 - HG2 GLU 63 far 0 77 0 - 10.0-13.7 Violated in 16 structures by 0.10 A. Peak 8395 from cnoeabs.peaks (0.80, 2.17, 35.50 ppm; 2.86 A): 2 out of 10 assignments used, quality = 1.00: QD1 ILE 67 + HG3 GLU 63 OK 98 100 100 98 2.7-3.0 8433=55, 8433/1.8=31...(21) QD1 ILE 67 + HG2 GLU 63 OK 88 100 90 98 3.3-3.9 8433=45, 8433/1.8=39...(21) QG2 VAL 69 - HG3 GLU 63 far 0 87 0 - 7.2-8.0 QG2 VAL 69 - HG2 GLU 63 far 0 87 0 - 7.3-8.4 HB3 LEU 55 - HG3 GLU 63 far 0 70 0 - 8.0-9.5 QG1 VAL 6 - HG2 GLU 63 far 0 57 0 - 8.7-17.3 HB3 LEU 55 - HG2 GLU 63 far 0 69 0 - 8.8-10.4 HG2 LYS 52 - HG3 GLU 63 far 0 99 0 - 8.8-11.8 QG1 VAL 6 - HG3 GLU 63 far 0 57 0 - 8.9-17.5 HG2 LYS 52 - HG2 GLU 63 far 0 99 0 - 9.8-13.1 Violated in 2 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (1.71, 2.17, 35.50 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 66 - HG3 GLU 63 far 15 100 15 - 4.6-6.2 HB3 ARG 66 - HG2 GLU 63 far 5 100 5 - 5.0-7.1 HG LEU 55 - HG3 GLU 63 far 0 71 0 - 9.9-11.0 Violated in 20 structures by 0.98 A. Peak 8397 from cnoeabs.peaks (1.24, 2.17, 35.50 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 67 + HG2 GLU 63 OK 99 99 100 100 2.2-3.0 3.0/8399=61, 9748=50...(22) HG12 ILE 67 + HG3 GLU 63 OK 99 99 100 100 2.3-3.5 9748=50, 2.1/8433=49...(23) HB ILE 61 - HG3 GLU 63 far 0 69 0 - 7.9-9.4 HB ILE 61 - HG2 GLU 63 far 0 70 0 - 8.8-10.1 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 2.1-3.5 3.0/8399=51, 9749=45...(22) HG13 ILE 67 + HG3 GLU 63 OK 100 100 100 100 2.2-3.0 9749=45, 2.1/8433=44...(23) QB ALA 62 - HG2 GLU 63 far 0 91 0 - 5.6-5.8 QB ALA 62 - HG3 GLU 63 far 0 91 0 - 5.9-6.2 HB2 ARG 66 - HG3 GLU 63 far 0 99 0 - 6.2-7.0 HB2 ARG 66 - HG2 GLU 63 far 0 99 0 - 6.7-8.0 HB2 LEU 55 - HG3 GLU 63 far 0 100 0 - 7.8-9.4 HB2 LEU 55 - HG2 GLU 63 far 0 100 0 - 8.8-10.8 HB2 LEU 70 - HG3 GLU 63 far 0 99 0 - 9.0-10.0 HB2 LEU 70 - HG2 GLU 63 far 0 99 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 8399 from cnoeabs.peaks (1.82, 2.17, 35.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.99: HB ILE 67 + HG2 GLU 63 OK 99 99 100 99 3.6-4.3 2.1/8394=42...(24) HB ILE 67 - HG3 GLU 63 far 15 99 15 - 4.0-5.2 HB3 GLU 56 - HG3 GLU 63 far 0 98 0 - 8.5-10.6 Violated in 20 structures by 0.39 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 4.0-4.1 6836/6834=81, 9684=78...(21) QB ALA 64 - HG3 GLU 63 far 0 100 0 - 5.0-5.4 HB3 LYS 52 - HG3 GLU 63 far 0 94 0 - 8.2-11.7 HB3 LYS 52 - HG2 GLU 63 far 0 94 0 - 9.2-12.8 Violated in 20 structures by 0.17 A. Peak 8402 from cnoeabs.peaks (0.90, 3.99, 55.13 ppm; 3.67 A): 1 out of 5 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...(13) QG1 VAL 69 - HA ALA 64 far 0 100 0 - 6.9-7.3 QG1 VAL 103 - HA ALA 93 far 0 40 0 - 7.3-11.7 QG2 VAL 103 - HA ALA 93 far 0 53 0 - 8.9-12.2 QD1 LEU 51 - HA ALA 64 far 0 61 0 - 9.6-12.9 Violated in 20 structures by 0.18 A. Peak 8403 from cnoeabs.peaks (0.81, 3.99, 55.13 ppm; 3.31 A): 0 out of 7 assignments used, quality = 0.00: QD1 ILE 67 - HA ALA 64 far 0 100 0 - 4.4-5.2 QG2 ILE 90 - HA ALA 93 far 0 39 0 - 6.1-8.1 QG2 VAL 69 - HA ALA 64 far 0 82 0 - 6.3-7.1 QG1 VAL 6 - HA ALA 64 far 0 63 0 - 8.1-16.2 HB3 LEU 55 - HA ALA 64 far 0 63 0 - 9.1-10.3 QG2 VAL 6 - HA ALA 64 far 0 73 0 - 9.4-14.2 QG2 VAL 102 - HA ALA 93 far 0 31 0 - 9.8-11.8 Violated in 20 structures by 1.31 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 4.0-4.3 9757=98, 1998/2.1=88...(15) Violated in 10 structures by 0.03 A. Peak 8407 from cnoeabs.peaks (0.81, 1.38, 18.12 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: QD1 ILE 67 - QB ALA 64 far 0 100 0 - 5.3-5.9 QG1 VAL 6 - QB ALA 64 far 0 63 0 - 5.8-12.4 QG2 VAL 69 - QB ALA 64 far 0 82 0 - 6.3-7.2 QG2 VAL 6 - QB ALA 64 far 0 73 0 - 7.0-10.8 HB3 LEU 55 - QB ALA 64 far 0 63 0 - 8.6-9.8 QD2 LEU 36 - QB ALA 64 far 0 96 0 - 8.9-9.5 QG2 ILE 28 - QB ALA 64 far 0 87 0 - 9.2-10.2 Violated in 20 structures by 1.46 A. Peak 8408 from cnoeabs.peaks (1.58, 3.99, 55.13 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.95: HG13 ILE 67 + HA ALA 64 OK 95 95 100 100 2.9-4.3 11216=67, 3.0/1998=63...(16) QB ALA 62 - HA ALA 64 far 0 100 0 - 5.0-5.1 HB2 ARG 66 - HA ALA 64 far 0 99 0 - 6.9-7.7 HB2 LEU 70 - HA ALA 64 far 0 85 0 - 9.2-9.8 HB2 LEU 55 - HA ALA 64 far 0 88 0 - 9.4-10.3 Violated in 12 structures by 0.16 A. Peak 8409 from cnoeabs.peaks (1.57, 1.38, 18.12 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 62 + QB ALA 64 OK 100 100 100 100 3.3-3.6 8392=99, 10459/6836=59...(11) HG13 ILE 67 - QB ALA 64 far 0 79 0 - 4.4-5.4 HB2 ARG 66 - QB ALA 64 far 0 92 0 - 6.8-7.8 HB2 LEU 55 - QB ALA 64 far 0 68 0 - 8.8-9.8 HB2 LEU 70 - QB ALA 64 far 0 63 0 - 9.7-10.1 Violated in 20 structures by 0.35 A. Peak 8414 from cnoeabs.peaks (1.12, 2.46, 41.26 ppm; 3.19 A): 4 out of 15 assignments used, quality = 0.98: HD3 LYS 98 + HE3 LYS 98 OK 71 71 100 100 2.3-3.0 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 92 2.1-3.7 3.9=54, ~321=22, ~320=20...(15) HG3 LYS 13 + HE3 LYS 13 OK 48 53 100 91 2.1-3.5 3.9=54, ~321=22, ~320=20...(15) HB2 LYS 98 - HE2 LYS 98 poor 12 49 25 - 2.3-5.5 HB2 LYS 98 - HE3 LYS 98 far 5 51 10 - 3.3-5.5 QG2 THR 8 - HB2 ASP 65 far 0 68 0 - 5.2-6.9 HG3 ARG 66 - HB2 ASP 65 far 0 98 0 - 5.4-7.8 HB VAL 14 - HE3 LYS 13 far 0 77 0 - 6.7-8.8 QD1 LEU 36 - HB2 ASP 65 far 0 75 0 - 7.0-8.3 QG2 THR 5 - HB2 ASP 65 far 0 96 0 - 8.4-13.2 QD1 LEU 36 - HE3 LYS 13 far 0 51 0 - 8.8-11.6 HG LEU 51 - HB2 ASP 65 far 0 99 0 - 8.9-11.4 HB VAL 14 - HE3 LYS 98 far 0 71 0 - 9.4-12.4 HB VAL 14 - HE2 LYS 98 far 0 69 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 8415 from cnoeabs.peaks (0.90, 2.46, 41.26 ppm; 3.35 A): 3 out of 10 assignments used, quality = 0.80: QG1 VAL 103 + HE3 LYS 13 OK 44 51 95 90 3.7-6.6 10832/1.8=39, 10833=31...(15) 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 2.2-3.0 3.0=100 QG1 VAL 69 - HB2 ASP 65 poor 20 99 20 - 4.0-5.2 QG2 VAL 103 - HE3 LYS 13 far 8 76 10 - 3.1-6.3 QG1 VAL 76 - HE3 LYS 98 far 0 36 0 - 5.5-8.6 QG1 VAL 76 - HE2 LYS 98 far 0 34 0 - 6.0-8.9 QG2 ILE 67 - HB2 ASP 65 far 0 100 0 - 7.7-8.0 QG1 VAL 69 - HE3 LYS 13 far 0 75 0 - 8.8-10.3 QG1 VAL 76 - HE3 LYS 13 far 0 39 0 - 8.9-10.7 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 2.4-4.6 8372=100, 8373/1.8=85...(12) QD2 LEU 55 - HB2 ASP 65 far 0 100 0 - 5.2-6.9 HB2 LYS 58 - HB2 ASP 65 far 0 96 0 - 7.7-10.0 QG1 VAL 21 - HE2 LYS 98 far 0 52 0 - 8.9-12.5 QD2 LEU 55 - HE3 LYS 13 far 0 77 0 - 9.2-10.8 QG1 VAL 21 - HE3 LYS 98 far 0 53 0 - 9.5-12.5 Violated in 2 structures by 0.06 A. Peak 8419 from cnoeabs.peaks (0.89, 3.46, 59.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 69 + HA ARG 66 OK 100 100 100 100 3.2-3.6 8454=100, 2.1/8455=69...(10) QD1 LEU 51 - HA ARG 66 far 10 70 15 - 4.2-8.4 QG2 ILE 67 - HA ARG 66 far 0 99 0 - 6.1-6.1 QG1 VAL 103 - HA ARG 66 far 0 92 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (0.78, 3.46, 59.73 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 69 + HA ARG 66 OK 100 100 100 100 1.9-2.9 8455=100, 2.1/8454=82...(19) HB3 LEU 55 + HA ARG 66 OK 97 98 100 99 3.5-4.4 1.8/2023=40, 3.1/9495=36...(31) QD1 ILE 67 - HA ARG 66 far 14 93 15 - 4.3-5.7 QD2 LEU 36 - HA ARG 66 far 0 99 0 - 5.1-5.7 HG2 LYS 52 - HA ARG 66 far 0 99 0 - 6.7-9.6 QD1 ILE 23 - HA ARG 66 far 0 81 0 - 8.7-9.8 QD1 ILE 11 - HA ARG 66 far 0 96 0 - 9.7-10.4 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 1.9-2.4 8451/8454=61, 9495=58...(35) QD1 LEU 70 + HA ARG 66 OK 84 99 90 94 3.7-5.1 9495=42, 9712/3.8=27...(15) 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: QG2 ILE 61 + HA ARG 66 OK 98 99 100 100 3.1-4.1 9624=91, 8418/3.0=67...(18) QD2 LEU 55 + HA ARG 66 OK 84 100 85 99 3.4-4.9 9496=45, 2.1/9495=45...(27) HB2 LYS 58 - HA ARG 66 far 0 87 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (7.01, 2.46, 41.26 ppm; 3.91 A): 3 out of 6 assignments used, quality = 0.81: QD PHE 10 + HB2 ASP 65 OK 66 73 100 89 2.5-3.4 10466/3.0=47...(9) QE PHE 99 + HE3 LYS 98 OK 27 37 90 81 2.6-5.1 ~10148=26, ~10161=16...(15) QE PHE 99 + HE2 LYS 98 OK 26 36 90 82 2.7-5.0 ~10148=26, ~10161=16...(16) H ILE 61 - HB2 ASP 65 far 0 61 0 - 6.7-8.2 H LYS 58 - HB2 ASP 65 far 0 100 0 - 9.4-10.9 QD PHE 10 - HE3 LYS 13 far 0 50 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (7.28, 2.46, 41.26 ppm; 3.79 A): 4 out of 16 assignments used, quality = 0.90: QE PHE 10 + HB2 ASP 65 OK 77 85 100 90 2.4-2.9 8383/8372=38...(10) QD PHE 99 + HE3 LYS 98 OK 30 53 60 94 4.0-5.8 10148/3.0=32...(18) QE PHE 79 + HE2 LYS 98 OK 24 45 85 63 2.0-6.1 ~10700=17, ~10701=16...(11) QE PHE 79 + HE3 LYS 98 OK 22 47 75 63 2.2-5.4 ~10700=17, ~10701=16...(11) QD PHE 99 - HE2 LYS 98 poor 18 52 35 - 4.2-5.7 HZ PHE 79 - HE2 LYS 98 poor 12 52 55 43 2.9-7.4 ~10508=10, ~10508=8...(9) HZ PHE 79 - HE3 LYS 98 poor 9 53 40 43 2.7-6.5 ~10508=10, ~10508=8...(9) H PHE 99 - HE3 LYS 98 far 0 63 0 - 5.3-6.8 H PHE 99 - HE2 LYS 98 far 0 61 0 - 5.5-6.8 QE PHE 104 - HE3 LYS 98 far 0 40 0 - 6.3-9.5 HH2 TRP 60 - HB2 ASP 65 far 0 95 0 - 6.4-8.3 HE3 TRP 60 - HB2 ASP 65 far 0 85 0 - 6.5-7.3 HE22 GLN 86 - HE2 LYS 98 far 0 70 0 - 6.8-10.5 QE PHE 104 - HE2 LYS 98 far 0 38 0 - 6.9-9.6 HE22 GLN 86 - HE3 LYS 98 far 0 72 0 - 7.0-9.7 QE PHE 104 - HE3 LYS 13 far 0 44 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (0.41, 3.56, 64.10 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HA ILE 67 OK 99 99 100 100 2.0-2.4 9827=91, 8429/2133=52...(16) QD1 LEU 55 - HA ILE 67 far 5 95 5 - 4.3-5.7 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 = 0.95: QB ALA 64 + QG2 ILE 67 OK 95 100 95 100 4.6-4.9 2.1/8435=78, 9757/2.1=68...(13) HB3 LYS 52 - QG2 ILE 67 far 0 87 0 - 6.5-9.6 Violated in 20 structures by 0.79 A. Peak 8428 from cnoeabs.peaks (1.13, 0.80, 12.36 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.98: HG3 ARG 66 + QD1 ILE 67 OK 98 100 100 99 1.9-3.6 1.8/11166=84...(14) HD3 LYS 52 - QD1 ILE 67 far 0 73 0 - 5.9-7.1 HG LEU 51 - QD1 ILE 67 far 0 96 0 - 6.8-9.0 HB2 LEU 51 - QD1 ILE 67 far 0 90 0 - 7.5-10.3 QD1 LEU 36 - QD1 ILE 67 far 0 87 0 - 9.5-10.8 Violated in 3 structures by 0.01 A. Peak 8429 from cnoeabs.peaks (0.41, 0.80, 12.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 70 + QD1 ILE 67 OK 98 99 100 99 1.9-2.7 8426/2133=51...(18) QD1 LEU 55 - QD1 ILE 67 far 5 95 5 - 4.2-6.0 Violated in 0 structures by 0.00 A. Peak 8431 from cnoeabs.peaks (1.39, 0.80, 12.36 ppm; 3.33 A): 0 out of 3 assignments used, quality = 0.00: HB3 LYS 52 - QD1 ILE 67 far 0 99 0 - 4.4-7.5 QB ALA 64 - QD1 ILE 67 far 0 99 0 - 5.3-5.9 HD3 LYS 58 - QD1 ILE 67 far 0 85 0 - 10.0-12.6 Violated in 20 structures by 1.48 A. Peak 8432 from cnoeabs.peaks (1.93, 0.80, 12.36 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.92: HB3 LEU 70 + QD1 ILE 67 OK 92 97 100 95 3.4-4.1 3.1/8429=55...(9) HG3 GLU 56 - QD1 ILE 67 far 0 65 0 - 4.8-6.8 HB3 GLU 63 - QD1 ILE 67 far 0 99 0 - 5.0-5.4 HB2 GLU 56 - QD1 ILE 67 far 0 91 0 - 6.8-8.6 HB VAL 69 - QD1 ILE 67 far 0 63 0 - 7.2-8.1 HB2 GLU 54 - QD1 ILE 67 far 0 90 0 - 9.5-11.2 Violated in 18 structures by 0.23 A. Peak 8433 from cnoeabs.peaks (2.18, 0.80, 12.36 ppm; 2.72 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLU 63 + QD1 ILE 67 OK 96 100 100 96 2.7-3.0 8395=45, 1.8/8395=29...(21) HG2 GLU 63 + QD1 ILE 67 OK 78 100 80 97 3.3-3.9 8395=41, 8399/2134=33...(21) HB3 GLU 54 - QD1 ILE 67 far 0 70 0 - 9.0-10.6 Violated in 18 structures by 0.09 A. Peak 8434 from cnoeabs.peaks (2.99, 0.90, 17.00 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASN 68 + QG2 ILE 67 OK 94 96 100 98 4.7-5.0 3.0/8436=66, 3.8/6896=64...(7) HB2 ASN 68 + QG2 ILE 67 OK 79 96 85 97 4.7-5.2 3.0/8436=66, 3.8/6896=64...(6) Violated in 20 structures by 0.17 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...(13) HA LEU 70 - QG2 ILE 67 far 0 75 0 - 5.4-6.2 Violated in 20 structures by 0.20 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 3.5-3.7 9763=77, 3.0/6896=69...(20) HA ASP 65 - QG2 ILE 67 far 0 90 0 - 6.3-6.6 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 2.1-3.9 8472=95, 1.7/8440=63...(10) Violated in 5 structures by 0.07 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 3.6-4.0 9687=98, 8408/1.8=89...(16) Violated in 0 structures by 0.00 A. Peak 8439 from cnoeabs.peaks (3.99, 0.80, 12.36 ppm; 3.12 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 64 - QD1 ILE 67 far 0 100 0 - 4.4-5.2 Violated in 20 structures by 1.71 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 2.1-3.3 8475=93, 1.7/8437=78...(11) H GLN 72 - QG2 ILE 67 far 0 90 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 8441 from cnoeabs.peaks (8.84, 0.80, 12.36 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: H ALA 64 - QD1 ILE 67 far 15 100 15 - 5.1-5.9 Violated in 20 structures by 1.15 A. Peak 8442 from cnoeabs.peaks (8.54, 3.00, 38.47 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: H ILE 67 + HB3 ASN 68 OK 99 100 100 100 4.2-4.5 9743=80, 6893/3.8=67...(9) H ILE 67 - HB2 ASN 68 far 0 100 0 - 5.6-5.9 H ILE 28 - HB3 ASN 68 far 0 87 0 - 9.5-10.8 H SER 9 - HB3 ASN 68 far 0 65 0 - 9.8-11.4 Violated in 19 structures by 0.12 A. Peak 8443 from cnoeabs.peaks (0.91, 3.00, 38.47 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.95: QG1 VAL 69 + HB3 ASN 68 OK 95 96 100 100 3.6-4.0 9804=93, 2188/6927=66...(11) QG2 ILE 67 - HB2 ASN 68 far 0 99 0 - 4.7-5.2 QG2 ILE 67 - HB3 ASN 68 far 0 99 0 - 4.7-5.0 QG1 VAL 69 - HB2 ASN 68 far 0 96 0 - 4.7-5.0 QG2 VAL 103 - HB2 ASN 68 far 0 98 0 - 9.4-12.3 QG2 VAL 103 - HB3 ASN 68 far 0 98 0 - 9.5-12.6 QG1 VAL 103 - HB2 ASN 68 far 0 63 0 - 9.5-13.5 QG1 VAL 103 - HB3 ASN 68 far 0 63 0 - 9.6-13.6 Violated in 20 structures by 0.30 A. Peak 8444 from cnoeabs.peaks (0.79, 3.00, 38.47 ppm; 4.13 A): 1 out of 11 assignments used, quality = 0.98: QG2 VAL 69 + HB3 ASN 68 OK 98 98 100 100 4.3-4.7 2.1/8443=84, 9805=76...(13) QG2 VAL 69 - HB2 ASN 68 far 0 98 0 - 5.4-5.7 QD1 ILE 67 - HB3 ASN 68 far 0 99 0 - 6.0-6.5 QD1 ILE 67 - HB2 ASN 68 far 0 99 0 - 6.8-7.2 QD2 LEU 36 - HB3 ASN 68 far 0 100 0 - 8.2-9.2 HB3 LEU 55 - HB3 ASN 68 far 0 90 0 - 8.7-9.8 QD1 ILE 11 - HB3 ASN 68 far 0 85 0 - 9.0-10.6 QG2 ILE 28 - HB3 ASN 68 far 0 99 0 - 9.3-10.6 QD1 ILE 11 - HB2 ASN 68 far 0 85 0 - 9.3-11.1 QD2 LEU 36 - HB2 ASN 68 far 0 100 0 - 9.4-10.5 QG2 ILE 28 - HB2 ASN 68 far 0 99 0 - 9.8-11.2 Violated in 20 structures by 0.31 A. Peak 8445 from cnoeabs.peaks (2.64, 3.00, 38.47 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 72 - HB2 ASN 68 poor 19 99 45 42 4.9-6.5 9873/9776=24, 9771/3.5=22 HB3 ASP 65 - HB3 ASN 68 far 0 99 0 - 5.6-6.0 HG3 GLN 72 - HB3 ASN 68 far 0 99 0 - 5.8-6.7 HB3 PHE 10 - HB3 ASN 68 far 0 96 0 - 6.7-7.8 HB3 ASP 65 - HB2 ASN 68 far 0 99 0 - 7.2-7.7 HB3 PHE 10 - HB2 ASN 68 far 0 96 0 - 8.1-9.2 Violated in 13 structures by 0.19 A. Peak 8449 from cnoeabs.peaks (1.52, 0.78, 22.09 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.44: QB ALA 73 + QG2 VAL 69 OK 44 100 45 98 3.9-5.2 8495/11169=64...(13) HG LEU 12 - QG2 VAL 69 far 0 100 0 - 6.1-7.4 HB3 LYS 58 - QG2 VAL 69 far 0 79 0 - 7.9-9.5 Violated in 20 structures by 0.99 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 87 96 100 91 1.7-1.9 8451/2.1=47...(24) QD1 LEU 70 + QG2 VAL 69 OK 77 85 95 95 3.1-3.7 2.1/11285=51...(22) QD2 LEU 51 + QG2 VAL 69 OK 65 77 100 84 2.5-3.2 9401=42, 2.1/9402=22...(14) HB2 LYS 52 - QG2 VAL 69 far 0 84 0 - 5.3-7.1 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 = 0.89: QD1 LEU 55 + QG1 VAL 69 OK 89 100 100 89 2.8-3.2 10472/2.1=40, 8348=28...(16) QD1 LEU 70 - QG1 VAL 69 far 0 99 0 - 5.3-5.7 Violated in 18 structures by 0.16 A. Peak 8452 from cnoeabs.peaks (2.65, 0.89, 22.09 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 10 + QG1 VAL 69 OK 100 100 100 100 2.1-3.1 8718=77, 1.8/8453=67...(18) HG3 GLN 72 - QG1 VAL 69 far 5 91 5 - 4.1-5.4 HB3 ASP 65 - QG1 VAL 69 far 0 100 0 - 5.3-6.4 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 3 assignments used, quality = 0.98: HB2 PHE 10 + QG1 VAL 69 OK 98 98 100 100 1.9-2.8 1.8/8452=75, 3.0/9803=49...(18) HD2 ARG 66 - QG1 VAL 69 far 0 98 0 - 6.8-8.0 HE3 LYS 52 - QG1 VAL 69 far 0 100 0 - 8.8-10.9 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 = 0.99: HA ARG 66 + QG1 VAL 69 OK 99 100 100 99 3.2-3.6 8419=79, 8455/2.1=60...(10) HA LEU 51 - QG1 VAL 69 far 0 98 0 - 6.6-8.1 HA GLN 49 - QG1 VAL 69 far 0 100 0 - 9.9-11.2 Violated in 19 structures by 0.10 A. Peak 8455 from cnoeabs.peaks (3.46, 0.78, 22.09 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 69 OK 99 100 100 99 1.9-2.9 8454/2.1=73, 2175/2.1=58...(19) HA LEU 51 - QG2 VAL 69 far 0 97 0 - 4.8-6.4 HA GLN 49 - QG2 VAL 69 far 0 100 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 8456 from cnoeabs.peaks (2.62, 3.86, 65.82 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 72 + HA VAL 69 OK 97 97 100 100 2.1-3.9 9873=97, 1.8/2174=96...(14) HB3 PHE 10 - HA VAL 69 far 0 57 0 - 5.5-6.8 HG3 GLU 75 - HA VAL 69 far 0 75 0 - 7.0-10.2 HB3 ASP 65 - HA VAL 69 far 0 71 0 - 8.6-9.8 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 6 assignments used, quality = 1.00: QD PHE 10 + QG1 VAL 69 OK 99 100 100 99 3.2-4.1 2.5/8452=58, 2.5/8453=56...(17) HD21 ASN 68 + QG1 VAL 69 OK 94 97 100 97 2.0-2.3 6911/9804=43, 8447=38...(12) HE22 GLN 72 - QG1 VAL 69 far 5 92 5 - 3.7-6.9 QE PHE 40 - QG1 VAL 69 far 0 85 0 - 7.4-8.1 H LYS 58 - QG1 VAL 69 far 0 77 0 - 9.5-10.1 HH2 TRP 48 - QG1 VAL 69 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8460 from cnoeabs.peaks (6.96, 0.78, 22.09 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 72 - QG2 VAL 69 far 0 100 0 - 5.8-8.2 H ALA 57 - QG2 VAL 69 far 0 91 0 - 8.1-8.6 HZ3 TRP 48 - QG2 VAL 69 far 0 94 0 - 8.2-9.2 H ILE 61 - QG2 VAL 69 far 0 96 0 - 8.7-9.4 Violated in 20 structures by 1.64 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 6959/6944=71...(15) H ILE 11 + QG2 VAL 69 OK 22 81 30 92 4.9-5.9 9796/2.1=60, 4.6/9806=43...(9) H ALA 24 - QG2 VAL 69 far 0 92 0 - 6.9-8.0 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 = 0.90: HE21 GLN 72 + HA VAL 69 OK 90 100 90 100 3.6-6.1 9874=100, 1.7/9876=96...(10) Violated in 9 structures by 0.20 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 3.5-4.9 8426/2.1=87, 2098/3.1=68...(13) HA TRP 48 + QD2 LEU 70 OK 98 98 100 100 3.1-4.4 9405/9410=58, 9328=57...(16) HA THR 74 - QD2 LEU 70 far 0 87 0 - 6.1-7.2 HA GLU 56 - QD2 LEU 70 far 0 87 0 - 6.9-7.8 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 2.0-3.0 8330=84, 3.0/8327=50...(26) HB3 ASP 46 - QD2 LEU 70 far 0 98 0 - 7.1-9.0 HB3 TRP 42 - QD2 LEU 70 far 0 97 0 - 8.8-11.0 HB2 TRP 42 - QD2 LEU 70 far 0 97 0 - 9.0-10.8 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 = 1.00: QD2 LEU 51 + HA LEU 70 OK 100 100 100 100 2.3-3.4 10425=87, 9410/2231=78...(11) HB2 LYS 52 - HA LEU 70 far 0 99 0 - 5.3-7.9 QG2 VAL 14 - HA LEU 70 far 0 94 0 - 7.3-8.1 HG12 ILE 77 - HA LEU 70 far 0 96 0 - 8.2-9.1 Violated in 0 structures by 0.00 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 100 100 100 100 3.4-4.1 8432=97, 8429/3.1=69...(9) QG2 VAL 69 + HB3 LEU 70 OK 87 87 100 100 3.6-4.0 11285/2.9=61...(14) QG2 ILE 90 + HB ILE 90 OK 39 39 100 100 2.1-2.1 2.1=100 HG2 LYS 52 - HB3 LEU 70 far 10 99 10 - 4.8-8.1 HB3 LEU 55 - HB3 LEU 70 far 0 70 0 - 7.5-9.3 QG2 VAL 102 - HB3 LEU 70 far 0 65 0 - 8.7-9.8 QG2 ILE 23 - HB3 LEU 70 far 0 100 0 - 8.9-9.7 QD2 LEU 36 - HB3 LEU 70 far 0 98 0 - 8.9-9.9 QG2 VAL 102 - HB ILE 90 far 0 26 0 - 9.3-14.3 QD2 LEU 17 - HB ILE 90 far 0 22 0 - 9.3-13.0 QG2 ILE 23 - HB ILE 90 far 0 49 0 - 9.5-14.8 QD1 LEU 17 - HB ILE 90 far 0 29 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.84, -0.14, 20.06 ppm; 3.25 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 51 + QD2 LEU 70 OK 84 94 90 99 2.7-4.5 2.1/9410=70...(20) QG2 VAL 25 + QD2 LEU 70 OK 66 99 90 73 3.4-4.4 1480/9410=18, 10428=16...(14) QD1 LEU 12 - QD2 LEU 70 far 10 100 10 - 4.1-4.9 QD1 ILE 67 - QD2 LEU 70 far 3 61 5 - 3.8-5.1 QG2 ILE 23 - QD2 LEU 70 far 0 65 0 - 6.0-7.2 QG2 VAL 102 - QD2 LEU 70 far 0 100 0 - 7.5-8.5 QG2 ILE 11 - QD2 LEU 70 far 0 98 0 - 8.2-9.6 QG1 VAL 103 - QD2 LEU 70 far 0 73 0 - 8.7-11.4 Violated in 2 structures by 0.02 A. Peak 8469 from cnoeabs.peaks (1.11, -0.14, 20.06 ppm; 3.28 A): 2 out of 7 assignments used, quality = 0.98: HG LEU 51 + QD2 LEU 70 OK 95 100 95 100 1.8-4.4 2.1/9410=71...(21) HB2 LEU 51 + QD2 LEU 70 OK 69 100 70 99 3.0-4.4 3.1/9410=53...(16) HG3 ARG 66 - QD2 LEU 70 far 14 91 15 - 3.9-6.1 QD1 LEU 36 - QD2 LEU 70 far 0 59 0 - 7.8-8.9 HG2 LYS 13 - QD2 LEU 70 far 0 61 0 - 9.2-11.9 HG3 LYS 13 - QD2 LEU 70 far 0 61 0 - 9.6-12.0 QG2 THR 8 - QD2 LEU 70 far 0 82 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 8470 from cnoeabs.peaks (1.29, 0.42, 25.38 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: HG2 ARG 66 + QD1 LEU 70 OK 98 100 100 99 2.0-3.6 9710=59, 11166/8429=57...(14) HG2 ARG 66 + QD1 LEU 55 OK 71 84 85 99 2.7-4.9 9710=41, 1.8/9712=34...(37) HG12 ILE 67 - QD1 LEU 70 far 9 61 15 - 4.1-5.2 HB ILE 61 - QD1 LEU 55 far 4 80 5 - 4.6-5.6 HG2 LYS 58 - QD1 LEU 55 far 0 84 0 - 5.6-7.6 HG12 ILE 67 - QD1 LEU 55 far 0 46 0 - 6.7-7.9 HB ILE 61 - QD1 LEU 70 far 0 98 0 - 6.9-9.1 HG12 ILE 28 - QD1 LEU 55 far 0 77 0 - 7.5-9.2 HG2 LYS 58 - QD1 LEU 70 far 0 100 0 - 8.4-11.1 HB2 LYS 13 - QD1 LEU 55 far 0 70 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8471 from cnoeabs.peaks (0.83, 0.42, 25.38 ppm; 2.80 A): 3 out of 19 assignments used, quality = 0.94: QD1 ILE 67 + QD1 LEU 70 OK 64 71 100 90 1.9-2.7 8429=39, 2.1/9754=25...(12) QG2 VAL 25 + QD1 LEU 55 OK 63 80 100 79 2.4-3.4 8071/2.1=25, ~8150=18...(18) QD1 LEU 51 + QD1 LEU 55 OK 52 69 90 84 1.9-5.4 8071/2.1=34...(16) QD1 LEU 51 - QD1 LEU 70 far 0 88 0 - 3.9-6.4 QD1 ILE 67 - QD1 LEU 55 far 0 54 0 - 4.2-6.0 QD1 LEU 12 - QD1 LEU 55 far 0 81 0 - 4.9-6.0 QG2 VAL 25 - QD1 LEU 70 far 0 98 0 - 5.1-6.0 QD1 LEU 12 - QD1 LEU 70 far 0 98 0 - 5.8-6.6 QG2 ILE 11 - QD1 LEU 55 far 0 76 0 - 7.0-8.0 QG2 VAL 6 - QD1 LEU 55 far 0 85 0 - 7.1-11.0 QG1 VAL 6 - QD1 LEU 55 far 0 83 0 - 7.5-12.8 QG1 VAL 103 - QD1 LEU 55 far 0 47 0 - 7.7-10.8 QG2 ILE 23 - QD1 LEU 70 far 0 75 0 - 8.2-9.1 QG2 ILE 23 - QD1 LEU 55 far 0 57 0 - 8.3-9.2 QG2 VAL 102 - QD1 LEU 55 far 0 84 0 - 8.3-9.8 QG2 VAL 102 - QD1 LEU 70 far 0 100 0 - 8.7-9.8 QG2 ILE 11 - QD1 LEU 70 far 0 95 0 - 9.5-10.5 QG1 VAL 6 - QD1 LEU 70 far 0 99 0 - 9.7-16.0 QG2 VAL 6 - QD1 LEU 70 far 0 100 0 - 10.0-14.4 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 1.9-4.0 8075/1.8=68, 8076=53...(33) QD2 LEU 12 - HB2 GLU 75 far 4 85 5 - 4.4-5.7 QD2 LEU 12 - HB3 GLU 75 far 0 85 0 - 5.8-7.2 QD1 ILE 77 - HB2 GLU 75 far 0 58 0 - 6.4-7.1 QD1 ILE 77 - HB3 GLN 72 far 0 73 0 - 6.6-8.6 QD1 ILE 77 - HB3 GLU 75 far 0 58 0 - 7.2-8.0 QD1 LEU 83 - HB3 GLU 75 far 0 80 0 - 9.2-10.6 QD1 LEU 83 - HB2 GLU 75 far 0 80 0 - 9.6-10.6 Violated in 8 structures by 0.04 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 1.8-2.1 9323=78, 2.6/9345=55...(14) 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 8 assignments used, quality = 0.93: HD22 ASN 78 + QG2 THR 74 OK 93 96 100 97 1.9-3.6 8473=81, 1.7/8515=58...(9) HD1 TRP 48 - QG2 THR 74 far 0 81 0 - 4.7-5.6 HD1 TRP 48 - QG1 VAL 76 far 0 67 0 - 6.7-7.5 HD22 ASN 78 - QG1 VAL 76 far 0 84 0 - 7.0-8.6 HD1 TRP 48 - QG1 VAL 14 far 0 37 0 - 8.1-9.6 HE21 GLN 49 - QG2 THR 74 far 0 94 0 - 8.9-11.8 HE21 GLN 86 - QG1 VAL 76 far 0 62 0 - 8.9-11.2 HD22 ASN 78 - QG1 VAL 14 far 0 48 0 - 9.3-11.6 Violated in 5 structures by 0.13 A. Peak 8483 from cnoeabs.peaks (7.68, 0.96, 21.66 ppm; 3.54 A): 3 out of 12 assignments used, quality = 0.92: QD PHE 79 + QG1 VAL 76 OK 77 90 90 96 3.0-5.1 9920/3.2=40...(18) HE3 TRP 16 + QG1 VAL 76 OK 45 90 65 76 3.8-6.3 2.5/9915=52, 8839=21...(10) HE3 TRP 16 + QG1 VAL 14 OK 35 54 80 82 2.6-5.7 4.8/8833=28, 8839=25...(9) QD PHE 79 - QG1 VAL 14 far 0 53 0 - 5.0-6.7 QD PHE 79 - QG2 THR 74 far 0 100 0 - 7.5-8.7 H GLU 94 - QG1 VAL 14 far 0 29 0 - 8.1-11.4 H LYS 84 - QG1 VAL 76 far 0 73 0 - 8.7-9.7 H TYR 39 - QG1 VAL 14 far 0 36 0 - 8.7-9.9 H GLU 94 - QG1 VAL 76 far 0 53 0 - 9.6-11.6 H VAL 69 - QG2 THR 74 far 0 100 0 - 9.8-10.1 H LYS 84 - QG1 VAL 14 far 0 41 0 - 9.9-11.2 H LEU 51 - QG2 THR 74 far 0 98 0 - 10.0-11.0 Violated in 4 structures by 0.03 A. Peak 8486 from cnoeabs.peaks (8.37, 4.23, 68.56 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: H ALA 73 + HB THR 74 OK 97 97 100 100 4.6-4.9 7036/7047=83...(9) H ILE 77 - HB THR 74 far 9 92 10 - 5.6-6.3 Violated in 16 structures by 0.05 A. Peak 8489 from cnoeabs.peaks (0.82, 3.81, 55.20 ppm; 3.56 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 23 + HA ALA 73 OK 91 92 100 100 3.3-3.8 8912=82, 8931/2.1=75...(12) QD1 LEU 12 + HA ALA 73 OK 88 88 100 100 2.1-3.4 2.1/8078=78, 8069=76...(22) QG2 VAL 102 + HA ALA 73 OK 87 96 95 96 3.3-4.5 10711=59, 10212/8078=58...(12) QG2 VAL 25 - HA ALA 73 far 0 87 0 - 5.5-6.3 QD1 LEU 51 - HA ALA 73 far 0 70 0 - 6.0-7.6 QG2 ILE 11 - HA ALA 73 far 0 81 0 - 8.3-9.6 HG2 LYS 52 - HA ALA 73 far 0 77 0 - 9.8-12.3 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 2 assignments used, quality = 0.99: QD2 LEU 12 + HA ALA 73 OK 96 96 100 100 1.9-3.0 8078=96, 2.1/8069=50...(24) QD1 ILE 77 + HA ALA 73 OK 69 84 100 82 3.2-4.0 8546/8919=36...(8) 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 5 assignments used, quality = 1.00: QG2 VAL 14 + HA ALA 73 OK 98 99 100 99 3.7-4.3 10854/9960=77...(9) QD2 LEU 51 + HA ALA 73 OK 96 96 100 99 4.2-5.2 8495/2.1=88, 9901/3.0=62...(6) HG12 ILE 77 + HA ALA 73 OK 48 99 50 97 4.9-5.8 2.1/9978=74, ~10788=40...(7) HB2 LYS 52 - HA ALA 73 far 0 93 0 - 9.2-12.8 HG3 LYS 98 - HA ALA 73 far 0 95 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (0.82, 1.52, 17.64 ppm; 2.90 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 12 + QB ALA 73 OK 89 91 100 98 1.8-2.5 229=44, 8069/2.1=37...(27) QG2 ILE 23 + QB ALA 73 OK 87 90 100 98 2.9-3.5 8931=86, 625/8057=38...(11) QG2 VAL 25 - QB ALA 73 far 9 90 10 - 3.6-4.3 QD1 LEU 51 - QB ALA 73 far 0 73 0 - 3.9-5.1 QG2 VAL 102 - QB ALA 73 far 0 97 0 - 4.2-5.3 HG2 LYS 52 - QB ALA 73 far 0 73 0 - 6.1-8.2 QD1 ILE 67 - QB ALA 73 far 0 87 0 - 6.9-7.8 QG2 ILE 11 - QB ALA 73 far 0 84 0 - 7.1-8.5 QD2 LEU 36 - QB ALA 73 far 0 68 0 - 7.8-8.9 QD1 LEU 17 - QB ALA 73 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8493 from cnoeabs.peaks (0.77, 1.52, 17.64 ppm; 2.82 A): 2 out of 8 assignments used, quality = 0.99: QD1 ILE 23 + QB ALA 73 OK 97 98 100 99 1.9-2.8 8057=73, 646/8931=51...(16) QG2 ILE 23 + QB ALA 73 OK 57 63 100 90 2.9-3.5 8931=56, 3.3/8057=30...(12) QG2 VAL 69 - QB ALA 73 far 0 98 0 - 3.9-5.2 HG2 LYS 52 - QB ALA 73 far 0 82 0 - 6.1-8.2 QD1 ILE 67 - QB ALA 73 far 0 68 0 - 6.9-7.8 QD2 LEU 36 - QB ALA 73 far 0 87 0 - 7.8-8.9 HB3 LEU 55 - QB ALA 73 far 0 100 0 - 8.3-10.2 QD1 ILE 11 - QB ALA 73 far 0 100 0 - 8.9-9.7 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 2 assignments used, quality = 0.99: QD2 LEU 12 + QB ALA 73 OK 91 92 100 100 2.3-3.6 8078/2.1=57, 237=46...(26) QD1 ILE 77 + QB ALA 73 OK 85 90 100 94 1.9-2.9 10788=54, 8546/8057=39...(12) Violated in 0 structures by 0.00 A. Peak 8495 from cnoeabs.peaks (0.48, 1.52, 17.64 ppm; 3.06 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 51 + QB ALA 73 OK 95 100 100 95 2.2-2.9 11169/8449=42...(14) HG12 ILE 77 - QB ALA 73 far 4 87 5 - 4.0-5.1 QG2 VAL 14 - QB ALA 73 far 4 84 5 - 4.0-4.8 HB2 LYS 52 - QB ALA 73 far 0 100 0 - 5.6-8.7 QD2 LEU 15 - QB ALA 73 far 0 68 0 - 8.8-10.5 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 3.1-3.9 9410/8495=67...(14) Violated in 1 structures by 0.01 A. Peak 8497 from cnoeabs.peaks (0.59, 3.54, 66.69 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.98: QD1 ILE 77 + HA THR 74 OK 98 100 100 98 2.4-3.4 3.2/2338=53, 8507=51...(14) QD1 ILE 77 - HA VAL 76 far 0 84 0 - 6.0-6.5 QD1 LEU 83 - HA VAL 76 far 0 77 0 - 6.6-7.4 QD2 LEU 83 - HA VAL 76 far 0 67 0 - 6.8-7.8 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 6 assignments used, quality = 1.00: QB ALA 73 + HA THR 74 OK 100 100 100 100 3.6-3.9 7045/3.0=66, 4.4=64...(11) QB ALA 73 - HA VAL 76 far 0 84 0 - 6.3-6.9 HG LEU 12 - HA VAL 76 far 0 84 0 - 7.9-8.8 HG LEU 12 - HA THR 74 far 0 100 0 - 8.8-9.8 HB3 LEU 83 - HA VAL 76 far 0 55 0 - 9.3-11.1 HD3 LYS 88 - HA VAL 76 far 0 84 0 - 10.0-14.0 Violated in 2 structures by 0.01 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...(9) HG LEU 12 - HB THR 74 far 0 90 0 - 9.5-10.4 HB3 LEU 51 - HB THR 74 far 0 90 0 - 9.6-11.2 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 = 0.90: QG2 VAL 21 + QG1 VAL 76 OK 90 100 100 91 2.7-3.3 8121=57, 11149/10929=40...(10) QG2 VAL 21 - QG2 THR 74 far 0 89 0 - 8.3-9.4 Violated in 16 structures by 0.09 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 2.4-3.4 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 3.9-4.7 2.6/9914=83, 9307/3.0=82...(12) HE1 TRP 48 - HA VAL 76 far 0 84 0 - 9.8-10.4 Violated in 3 structures by 0.01 A. Peak 8503 from cnoeabs.peaks (0.86, 0.29, 21.33 ppm; 2.85 A): 3 out of 23 assignments used, quality = 0.96: QG2 VAL 102 + QG2 VAL 76 OK 87 88 100 99 1.7-2.2 2.1/8505=71, 10211=68...(17) QD1 LEU 51 + QD2 LEU 55 OK 47 62 90 85 2.4-5.3 8071=45, 10289/2.1=28...(14) QG2 VAL 25 + QD2 LEU 55 OK 36 57 80 78 2.9-3.9 8071=33, 2.1/8947=23...(11) QG1 VAL 69 - QD2 LEU 55 far 2 41 5 - 3.6-4.5 QD1 LEU 12 - QG2 VAL 76 far 0 96 0 - 3.9-4.9 HD2 LYS 98 - QG2 VAL 76 far 0 100 0 - 4.3-7.1 QG2 VAL 103 - QG2 VAL 76 far 0 71 0 - 5.3-6.9 QG1 VAL 103 - QG2 VAL 76 far 0 99 0 - 5.4-7.5 QD1 LEU 12 - QD2 LEU 55 far 0 56 0 - 5.7-6.7 QG2 VAL 25 - QG2 VAL 76 far 0 96 0 - 6.8-7.3 QG2 ILE 11 - QG2 VAL 76 far 0 99 0 - 7.0-8.0 QG2 VAL 6 - QD2 LEU 55 far 0 48 0 - 7.2-10.9 QG1 VAL 6 - QD2 LEU 55 far 0 54 0 - 7.5-12.4 QG1 VAL 69 - QG2 VAL 76 far 0 77 0 - 7.5-8.5 QG2 ILE 11 - QD2 LEU 55 far 0 60 0 - 7.6-8.2 QD1 LEU 51 - QG2 VAL 76 far 0 100 0 - 7.6-8.9 QG2 ILE 67 - QD2 LEU 55 far 0 32 0 - 7.7-8.9 QG1 VAL 103 - QD2 LEU 55 far 0 61 0 - 7.9-10.6 QG2 VAL 103 - QD2 LEU 55 far 0 38 0 - 7.9-11.1 QD1 LEU 17 - QG2 VAL 76 far 0 84 0 - 9.0-10.2 HG LEU 15 - QG2 VAL 76 far 0 91 0 - 9.1-10.4 QG2 VAL 102 - QD2 LEU 55 far 0 49 0 - 9.5-10.8 QG2 ILE 67 - QG2 VAL 76 far 0 61 0 - 9.6-10.7 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 2.2-3.1 8072=100, 10212/10211=47...(16) QD1 ILE 90 - QG2 VAL 76 far 0 84 0 - 5.9-11.2 QD1 LEU 83 - QG2 VAL 76 far 0 71 0 - 6.5-7.4 QD2 LEU 12 - QD2 LEU 55 far 0 62 0 - 7.6-8.7 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 = 0.80: QG1 VAL 102 + QG2 VAL 76 OK 80 100 100 80 1.8-2.5 2.1/10211=37...(15) HG2 LYS 98 - QG2 VAL 76 far 0 75 0 - 4.9-7.1 QB ALA 24 - QD2 LEU 55 far 0 51 0 - 6.0-6.5 QB ALA 24 - QG2 VAL 76 far 0 90 0 - 7.3-8.0 QG1 VAL 102 - QD2 LEU 55 far 0 62 0 - 9.2-10.9 Violated in 3 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 2.2-3.2 9324=82, 8746/8546=51...(10) 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 2.4-3.4 8497=85, 2338/3.2=47...(14) HA TRP 48 + QD1 ILE 77 OK 87 88 100 99 3.1-3.7 9319=58, 3.0/8509=50...(12) HA VAL 76 - QD1 ILE 77 far 0 61 0 - 6.0-6.5 HD2 PRO 43 - QD1 ILE 77 far 0 79 0 - 7.6-9.9 HA ILE 67 - QD1 ILE 77 far 0 100 0 - 9.2-10.1 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 = 0.79: HB3 TRP 42 + QD1 ILE 77 OK 66 99 75 89 4.1-5.5 8117/9976=44...(9) HB2 TRP 42 + QD1 ILE 77 OK 37 99 45 83 4.3-6.2 4.2/9968=37...(9) HB3 ASP 46 - QD1 ILE 77 far 0 100 0 - 6.4-8.0 HA LYS 52 - QD1 ILE 77 far 0 100 0 - 8.2-9.4 Violated in 14 structures by 0.26 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 3.5-4.3 9321=72, 1.8/9322=55...(11) HG2 GLN 81 - QD1 ILE 77 far 0 100 0 - 7.3-9.5 HE3 LYS 52 - QD1 ILE 77 far 0 87 0 - 7.8-10.1 HE3 LYS 84 - QD1 ILE 77 far 0 94 0 - 9.5-12.8 Violated in 16 structures by 0.29 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 2.8-3.5 8118=90, 2.1/8870=48...(14) 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 = 0.98: QD1 ILE 23 + QD1 ILE 77 OK 93 94 100 99 1.8-2.0 8546=90, 8303/10789=28...(18) QG2 ILE 23 + QD1 ILE 77 OK 66 75 100 88 1.9-3.2 625/8546=40, 8140/2.1=21...(17) QG2 VAL 69 - QD1 ILE 77 far 0 100 0 - 6.3-7.7 HG2 LYS 52 - QD1 ILE 77 far 0 91 0 - 6.9-8.8 QD1 ILE 67 - QD1 ILE 77 far 0 79 0 - 8.6-9.6 QD2 LEU 36 - QD1 ILE 77 far 0 94 0 - 9.7-11.0 QG2 ILE 90 - QD1 ILE 77 far 0 99 0 - 9.9-13.5 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 = 1.00: HG12 ILE 23 + QD1 ILE 77 OK 100 100 100 100 3.8-4.5 2.1/8546=96...(12) HB VAL 25 - QD1 ILE 77 far 0 93 0 - 8.1-8.9 HG LEU 55 - QD1 ILE 77 far 0 95 0 - 9.3-10.1 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 = 0.79: QG2 ILE 77 + HA ASN 78 OK 79 97 100 81 3.0-3.7 9981=56, ~7109=18...(7) 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 2.0-5.3 9992/1.8=77, 10849=73...(17) H LEU 17 - HB2 PHE 79 far 0 79 0 - 9.1-12.6 Violated in 1 structures by 0.04 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 2.7-4.1 10113=72, 1.8/10116=65...(8) HB3 GLU 94 + QB ALA 93 OK 93 99 95 99 4.1-4.7 9474=61, 3.0/10095=55...(8) HG12 ILE 90 - QB ALA 93 far 5 100 5 - 4.2-9.4 Violated in 1 structures by 0.01 A. Peak 8520 from cnoeabs.peaks (7.42, 3.87, 58.54 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLY 97 + HA GLU 94 OK 100 100 100 100 3.3-4.2 10140=100...(3) HZ3 TRP 16 - HA GLU 94 far 0 93 0 - 9.0-12.4 Violated in 1 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 = 0.79: QE PHE 79 + HA ALA 95 OK 55 100 65 86 2.8-5.9 10685/8522=46...(10) QE PHE 104 + HA ALA 95 OK 38 98 50 77 4.1-5.9 ~10131=29, ~11120=25...(9) QD PHE 99 + HA ALA 95 OK 25 100 30 83 3.3-5.9 10856/2.1=38...(7) HE3 TRP 80 - HA ALA 95 far 0 100 0 - 8.4-13.6 HE22 GLN 86 - HA ALA 95 far 0 82 0 - 9.3-12.2 Violated in 11 structures by 0.15 A. Peak 8522 from cnoeabs.peaks (0.66, 3.47, 55.19 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.77: QD1 ILE 90 + HA ALA 95 OK 77 100 80 97 2.2-7.9 10124/2.1=65, 10681=64...(13) QG2 VAL 21 - HA ALA 95 far 0 71 0 - 7.1-9.2 QD2 LEU 12 - HA ALA 95 far 0 65 0 - 8.6-10.8 Violated in 8 structures by 0.61 A. Peak 8523 from cnoeabs.peaks (1.32, 3.47, 55.19 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: HB3 LYS 98 + HA ALA 95 OK 99 99 100 100 2.0-3.7 10154=96, 1.8/10123=78...(7) QB ALA 93 - HA ALA 95 far 0 99 0 - 6.4-6.7 HG LEU 83 - HA ALA 95 far 0 75 0 - 7.1-9.7 HG3 LYS 88 - HA ALA 95 far 0 100 0 - 8.9-13.2 Violated in 0 structures by 0.00 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 1.8-2.8 8073=97, 10212/2.1=82...(24) QD1 ILE 77 - QG1 VAL 102 far 0 68 0 - 5.7-6.9 QD1 LEU 83 - QG1 VAL 102 far 0 93 0 - 7.5-9.3 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 1.8-1.9 8095=99, 10854/8505=65...(22) QD2 LEU 51 - QG1 VAL 102 far 0 84 0 - 5.7-7.3 HG3 LYS 98 - QG1 VAL 102 far 0 81 0 - 5.7-9.2 HG12 ILE 77 - QG1 VAL 102 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (1.14, 0.23, 22.37 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.98: HB VAL 14 + QG1 VAL 102 OK 98 98 100 100 1.9-3.0 2.1/8095=96...(14) HG2 LYS 13 - QG1 VAL 102 far 10 98 10 - 5.1-6.7 HG3 LYS 13 - QG1 VAL 102 far 5 98 5 - 5.2-7.4 HB2 LYS 98 - QG1 VAL 102 far 0 99 0 - 5.6-7.9 HD3 LYS 98 - QG1 VAL 102 far 0 90 0 - 6.7-9.0 HG LEU 51 - QG1 VAL 102 far 0 85 0 - 8.2-10.7 HB2 LEU 51 - QG1 VAL 102 far 0 73 0 - 8.6-10.6 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...(8) H GLY 106 - HA VAL 103 far 0 92 0 - 7.4-9.6 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 1 assignment used, quality = 0.73: H VAL 14 + HB VAL 103 OK 73 100 75 97 3.0-6.0 10234/2.1=67...(10) Violated in 12 structures by 0.55 A. Peak 8535 from cnoeabs.peaks (0.12, 3.81, 64.55 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.81: QD1 LEU 15 + HB3 SER 105 OK 62 100 65 96 2.0-13.1 2.1/10253=68, 8830=38...(9) QD1 LEU 15 + HB2 SER 105 OK 51 100 55 93 2.3-12.2 ~10253=47, 8830=37...(9) QB ALA 22 - HB2 SER 105 far 0 100 0 - 6.0-14.0 QB ALA 22 - HB3 SER 105 far 0 100 0 - 6.6-15.0 Violated in 8 structures by 1.07 A. Peak 8537 from cnoeabs.peaks (6.36, 1.15, 23.43 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.67: QE TYR 39 + HG3 LYS 13 OK 44 100 55 80 3.4-11.0 10739/3.0=46...(7) QE TYR 39 + HG2 LYS 13 OK 40 100 50 81 4.7-11.4 10739/3.0=46...(7) Violated in 9 structures by 1.79 A. Peak 8538 from cnoeabs.peaks (0.86, 1.15, 23.43 ppm; 3.13 A): 3 out of 20 assignments used, quality = 0.93: QG1 VAL 103 + HG2 LYS 13 OK 79 100 80 99 2.0-5.2 10716/3.0=36, 10715=35...(25) QG2 VAL 103 + HG2 LYS 13 OK 47 75 65 96 2.9-5.7 10719=30, 2.1/10715=23...(25) QG1 VAL 103 + HG3 LYS 13 OK 39 100 40 99 2.4-6.4 10716/3.0=36...(26) QG2 VAL 103 - HG3 LYS 13 poor 19 75 25 - 3.0-6.5 QG2 ILE 11 - HG2 LYS 13 far 0 98 0 - 4.4-5.5 QG2 ILE 11 - HG3 LYS 13 far 0 98 0 - 4.6-6.5 QG2 VAL 25 - HG3 LYS 13 far 0 95 0 - 4.7-7.4 QD1 LEU 12 - HG2 LYS 13 far 0 94 0 - 4.9-6.9 QG2 VAL 25 - HG2 LYS 13 far 0 95 0 - 4.9-7.1 QD1 LEU 109 - HG3 LYS 13 far 0 88 0 - 4.9-19.2 QD1 LEU 12 - HG3 LYS 13 far 0 94 0 - 5.0-7.0 QD1 LEU 109 - HG2 LYS 13 far 0 88 0 - 6.2-19.9 QG1 VAL 69 - HG2 LYS 13 far 0 81 0 - 6.4-8.9 QD1 LEU 51 - HG2 LYS 13 far 0 100 0 - 6.5-8.9 QD1 LEU 51 - HG3 LYS 13 far 0 100 0 - 6.7-9.2 QG1 VAL 69 - HG3 LYS 13 far 0 81 0 - 6.8-9.2 QG2 VAL 102 - HG2 LYS 13 far 0 85 0 - 6.9-8.0 QG2 VAL 102 - HG3 LYS 13 far 0 85 0 - 7.1-9.3 HG LEU 15 - HG2 LYS 13 far 0 88 0 - 7.8-11.6 HG LEU 15 - HG3 LYS 13 far 0 88 0 - 8.2-10.6 Violated in 8 structures by 0.03 A. Peak 8539 from cnoeabs.peaks (1.88, 1.15, 23.43 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.84: HB VAL 103 + HG3 LYS 13 OK 60 99 60 100 2.0-6.9 8586=48, 10228/3.9=43...(22) HB VAL 103 + HG2 LYS 13 OK 60 99 60 100 2.6-6.0 8586=48, 10228/3.9=43...(22) HB3 LEU 12 - HG3 LYS 13 far 0 96 0 - 5.6-7.6 HB3 LEU 12 - HG2 LYS 13 far 0 96 0 - 5.6-6.9 HB2 GLU 110 - HG3 LYS 13 far 0 98 0 - 8.4-26.5 HG3 PRO 35 - HG3 LYS 13 far 0 88 0 - 8.7-12.2 HG3 PRO 35 - HG2 LYS 13 far 0 88 0 - 9.8-12.6 HB2 GLU 110 - HG2 LYS 13 far 0 98 0 - 9.9-25.2 HB VAL 76 - HG2 LYS 13 far 0 73 0 - 9.9-11.2 Violated in 8 structures by 0.56 A. Peak 8540 from cnoeabs.peaks (0.19, 1.15, 23.43 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 24 + HG2 LYS 13 OK 99 100 100 99 2.9-4.6 8802/3.9=41, 8797/3.0=40...(17) QB ALA 24 + HG3 LYS 13 OK 99 100 100 99 2.5-4.8 8802/3.9=41, 8797/3.0=40...(16) QG1 VAL 102 - HG2 LYS 13 far 0 70 0 - 5.1-6.7 QG1 VAL 102 - HG3 LYS 13 far 0 70 0 - 5.2-7.4 Violated in 2 structures by 0.01 A. Peak 8541 from cnoeabs.peaks (7.31, 2.36, 42.84 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: H ASN 20 + HB3 LEU 17 OK 100 100 100 100 3.3-4.3 8115/1.8=94...(7) HE3 TRP 80 - HB3 LEU 17 far 0 100 0 - 6.3-9.6 HH2 TRP 42 - HB3 LEU 17 far 0 77 0 - 8.3-14.6 QE PHE 104 - HB3 LEU 17 far 0 100 0 - 8.3-10.1 HZ3 TRP 42 - HB3 LEU 17 far 0 77 0 - 9.1-14.4 QE PHE 79 - HB3 LEU 17 far 0 100 0 - 9.9-12.9 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 6 assignments used, quality = 0.96: HG2 GLN 19 + HB3 ASP 18 OK 85 97 100 88 2.2-4.1 3.0/8850=34, 3.0/8847=31...(8) HG3 GLN 19 + HB3 ASP 18 OK 58 95 70 87 2.4-4.7 3.0/8850=34, 3.0/8847=31...(8) HG2 GLN 19 + HB2 ASP 18 OK 42 97 55 79 3.8-5.8 8544=25, ~8850=23...(8) HG3 GLN 19 - HB2 ASP 18 far 5 95 5 - 4.1-6.0 HB3 ASN 20 - HB3 ASP 18 far 0 65 0 - 5.8-8.6 HB3 ASN 20 - HB2 ASP 18 far 0 65 0 - 6.0-9.4 Violated in 0 structures by 0.00 A. Peak 8544 from cnoeabs.peaks (2.74, 2.39, 33.69 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.96: HB3 ASP 18 + HG2 GLN 19 OK 69 75 100 92 2.2-4.1 8542=44, 8850/3.0=39...(8) HB3 ASP 18 + HG3 GLN 19 OK 64 100 70 91 2.4-4.7 8850/3.0=39, 8847/3.0=36...(8) HB2 ASP 18 + HG2 GLN 19 OK 60 75 95 84 3.8-5.8 1.8/8542=34, ~8850=26...(8) HB2 ASP 18 - HG3 GLN 19 far 5 100 5 - 4.1-6.0 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 HB VAL 76 - HB2 GLU 75 far 0 78 0 - 4.4-4.6 HB2 LEU 17 - HB2 GLN 19 far 0 100 0 - 4.4-5.9 HB VAL 76 - HB3 GLU 75 far 0 77 0 - 5.7-5.9 HB3 ARG 44 - HB2 GLN 19 far 0 75 0 - 7.1-11.4 HB3 LEU 12 - HB2 GLU 75 far 0 77 0 - 7.2-9.1 HB2 GLU 110 - HB2 GLN 19 far 0 63 0 - 7.5-39.8 HB3 GLU 110 - HB2 GLN 19 far 0 85 0 - 8.1-38.7 HB2 GLN 89 - HB2 GLN 19 far 0 100 0 - 8.6-13.1 HB3 LEU 12 - HB3 GLU 75 far 0 77 0 - 8.9-10.9 HB2 GLN 89 - HB2 GLN 86 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8546 from cnoeabs.peaks (0.60, 0.75, 13.70 ppm; 2.69 A): 1 out of 5 assignments used, quality = 0.93: QD1 ILE 77 + QD1 ILE 23 OK 93 96 100 97 1.8-2.0 8512=49, 10789/8303=30...(20) QD2 LEU 12 - QD1 ILE 23 far 0 82 0 - 4.1-4.9 QD2 LEU 12 - QD1 ILE 11 far 0 74 0 - 7.0-7.3 HB2 PRO 43 - QD1 ILE 23 far 0 95 0 - 8.4-11.0 QD1 LEU 83 - QD1 ILE 23 far 0 100 0 - 9.6-11.2 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 2.0-3.2 9152=85, 6447/9179=53...(9) 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 98 100 100 98 3.0-3.9 10941=85, 3.6/8547=45...(9) HA GLN 27 + HA ASP 26 OK 90 93 100 97 4.4-4.4 2.9/6322=69, 9003=44...(15) Violated in 1 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 = 0.97: QG2 THR 33 + QD1 ILE 28 OK 92 92 100 100 2.2-3.3 9104=92, 9105/2.1=48...(16) HG12 ILE 11 + QD1 ILE 28 OK 58 99 60 99 2.3-4.8 1.8/8552=57, 8763=54...(13) QG2 THR 37 - QD1 ILE 28 far 0 57 0 - 9.2-9.7 Violated in 4 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 = 0.89: HG13 ILE 11 + QD1 ILE 28 OK 89 99 90 100 3.2-4.5 8764=79, 10288/2.1=64...(14) HB2 LYS 88 - QD1 ILE 90 far 8 51 15 - 3.5-7.3 HG2 LYS 31 - QD1 ILE 28 far 0 99 0 - 6.6-11.0 HG3 LYS 84 - QD1 ILE 90 far 0 31 0 - 8.1-14.9 QB ALA 64 - QD1 ILE 28 far 0 59 0 - 8.9-9.9 HG LEU 17 - QD1 ILE 90 far 0 41 0 - 9.5-13.1 Violated in 18 structures by 0.42 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 4.2-4.6 6355/8195=64...(10) H SER 9 + QG2 VAL 29 OK 69 95 75 97 4.6-5.3 6062/8030=71...(7) Violated in 5 structures by 0.01 A. Peak 8556 from cnoeabs.peaks (8.51, 1.02, 21.57 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.98: H ILE 28 + QG2 THR 33 OK 98 98 100 100 4.2-4.6 3.0/8221=81...(15) H SER 9 - QG2 THR 33 far 0 100 0 - 5.7-6.5 H VAL 14 - QG2 THR 33 far 0 63 0 - 9.2-10.9 H HIS 7 - QG2 THR 33 far 0 73 0 - 9.9-12.2 Violated in 20 structures by 0.25 A. Peak 8557 from cnoeabs.peaks (2.05, 3.65, 64.80 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.75: HG2 GLN 27 + HB3 SER 34 OK 75 88 85 100 2.0-5.5 9122/1.8=73...(13) HG2 PRO 35 - HB3 SER 34 far 0 97 0 - 6.1-6.5 Violated in 3 structures by 0.19 A. Peak 8559 from cnoeabs.peaks (1.95, 1.57, 27.00 ppm; 4.77 A): 4 out of 11 assignments used, quality = 1.00: HB2 GLN 27 + HG LEU 36 OK 93 93 100 100 4.3-5.5 ~8254=54, ~9164=49...(22) HB2 GLU 54 + HG LEU 36 OK 92 100 100 92 3.6-4.4 9192/8262=78...(10) HB3 GLN 27 + HG LEU 36 OK 90 90 100 100 4.1-5.1 ~8254=54, ~9164=49...(23) HB2 GLN 72 + HG LEU 12 OK 23 25 90 100 4.2-5.8 ~8476=70, 8075/2.1=55...(24) HB VAL 69 - HG LEU 12 poor 19 42 45 - 5.1-6.5 HB3 GLU 101 - HG LEU 12 far 0 46 0 - 6.4-8.4 HB3 PRO 100 - HG LEU 109 far 0 28 0 - 7.7-29.5 HB VAL 69 - HG LEU 36 far 0 96 0 - 8.0-9.4 HG3 PRO 100 - HG LEU 109 far 0 58 0 - 8.8-30.5 HB3 LEU 70 - HG LEU 12 far 0 47 0 - 9.4-10.3 HG2 PRO 100 - HG LEU 109 far 0 58 0 - 9.7-30.1 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 2.8-3.9 8243/2.1=96, 1.8/9167=94...(19) HD3 ARG 66 - HG LEU 36 far 0 63 0 - 8.9-11.2 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 = 0.87: HD1 TRP 42 + HD3 PRO 43 OK 67 100 95 71 3.0-5.7 11130/1.8=38...(3) HZ2 TRP 80 + HD3 PRO 43 OK 60 95 65 97 2.1-6.5 4.3/9248=48...(8) HZ PHE 41 - HD3 PRO 43 far 0 100 0 - 8.9-11.8 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 4.4-4.7 6715/3.6=77...(4) Violated in 16 structures by 0.09 A. Peak 8566 from cnoeabs.peaks (-0.13, 0.43, 25.67 ppm; 2.79 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 70 + QD1 LEU 70 OK 85 85 100 100 2.0-2.1 2.1=100 QD2 LEU 70 + QD1 LEU 55 OK 42 100 55 76 2.4-4.2 2.1/8350=25...(13) 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 4.3-4.7 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 - 7.3-7.7 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 5 assignments used, quality = 0.99: HB3 GLU 63 + HA ALA 62 OK 99 99 100 100 4.7-5.0 6823/6819=81...(9) HB2 GLU 56 + HA ALA 57 OK 40 41 100 99 4.6-4.8 8357/2.1=81, 6735/3.0=72...(7) HG3 GLU 56 - HA ALA 57 far 0 27 0 - 6.2-6.7 HB2 GLU 54 - HA ALA 57 far 0 37 0 - 7.5-8.0 HG3 GLU 56 - HA ALA 62 far 0 70 0 - 7.8-9.9 Violated in 1 structures by 0.00 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 4.5-4.6 9672=85, 6822/6819=81...(9) Violated in 20 structures by 0.35 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 1.8-3.3 2.1/11285=88...(25) 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 3 assignments used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASN 87 far 0 100 0 - 8.4-11.9 HB2 ASP 82 - HB3 ASN 87 far 0 98 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 8580 from cnoeabs.peaks (2.29, 3.81, 55.20 ppm; 5.58 A): 3 out of 6 assignments used, quality = 1.00: HG2 GLN 72 + HA ALA 73 OK 100 100 100 100 4.1-6.3 2311/3.0=93...(17) HB3 GLN 72 + HA ALA 73 OK 99 99 100 100 3.9-5.7 2302/3.0=93...(19) HB2 GLU 75 + HA ALA 73 OK 89 93 100 96 4.8-5.4 4.6/2325=65, 9888/3.6=40...(7) HB3 GLU 75 - HA ALA 73 far 5 94 5 - 6.4-7.0 HG3 GLU 101 - HA ALA 73 far 0 100 0 - 7.9-9.9 HG2 GLU 101 - HA ALA 73 far 0 100 0 - 9.3-11.3 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 4.9-5.0 2778/3.0=93, 2776/3.0=92...(10) Violated in 20 structures by 0.12 A. Peak 8585 from cnoeabs.peaks (7.30, 0.23, 22.37 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 99 + QG1 VAL 102 OK 100 100 100 100 3.1-4.2 10168/8505=70...(22) QE PHE 104 + QG1 VAL 102 OK 99 99 100 100 2.0-3.3 2.2/10828=52, ~11147=47...(20) QE PHE 79 - QG1 VAL 102 far 0 100 0 - 6.7-8.4 HH2 TRP 42 - QG1 VAL 102 far 0 84 0 - 6.8-13.8 HZ3 TRP 42 - QG1 VAL 102 far 0 70 0 - 8.0-13.7 HE3 TRP 80 - QG1 VAL 102 far 0 100 0 - 9.7-11.0 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 = 0.84: HG3 LYS 13 + HB VAL 103 OK 60 100 60 100 2.0-6.9 8539=50, 3.9/10228=44...(22) HG2 LYS 13 + HB VAL 103 OK 60 100 60 100 2.6-6.0 8539=50, 3.9/10228=44...(22) HB VAL 14 - HB VAL 103 far 0 81 0 - 5.1-7.4 HB2 LEU 12 - HB VAL 103 far 0 77 0 - 5.9-9.1 Violated in 8 structures by 0.54 A. Peak 8587 from cnoeabs.peaks (4.26, 0.90, 21.00 ppm; 3.81 A): 1 out of 12 assignments used, quality = 0.79: HA VAL 102 + QG2 VAL 103 OK 79 93 100 85 3.3-3.9 2876/3.9=46...(9) HA VAL 102 - QG1 VAL 103 poor 19 54 45 77 3.3-5.5 2876/3.9=46...(7) HA3 GLY 106 - QG1 VAL 103 far 0 46 0 - 4.9-10.3 HA ILE 28 - QG2 VAL 103 far 0 99 0 - 6.9-10.1 HA ALA 24 - QG1 VAL 103 far 0 62 0 - 7.1-9.4 HA ILE 28 - QG1 VAL 103 far 0 61 0 - 7.2-9.7 HA3 GLY 106 - QG2 VAL 103 far 0 82 0 - 7.2-10.8 HA ALA 24 - QG2 VAL 103 far 0 99 0 - 7.2-10.0 HA LEU 109 - QG1 VAL 103 far 0 64 0 - 8.1-16.6 HA SER 38 - QG2 VAL 103 far 0 91 0 - 8.6-12.2 HA SER 38 - QG1 VAL 103 far 0 52 0 - 8.6-11.0 HA LEU 109 - QG2 VAL 103 far 0 100 0 - 9.1-18.1 Violated in 7 structures by 0.02 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 3.4-4.2 4.3=64, 8530/3.2=54...(9) H PHE 104 + QG1 VAL 103 OK 61 63 100 96 1.9-4.1 4.3=64, 8530/3.2=54...(9) H GLY 106 - QG1 VAL 103 far 2 37 5 - 4.5-8.6 H GLY 106 - QG2 VAL 103 far 0 70 0 - 7.1-9.2 Violated in 1 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (8.56, 3.81, 64.55 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: H VAL 14 - HB2 SER 105 far 14 91 15 - 4.7-10.2 H VAL 14 - HB3 SER 105 far 0 91 0 - 5.5-11.5 Violated in 20 structures by 1.33 A. Peak 8595 from cnoeabs.peaks (0.82, 2.21, 45.42 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.84: QD1 LEU 17 + HB2 ASN 20 OK 73 97 90 84 1.9-5.4 10300/6241=45...(7) QD2 LEU 17 + HB2 ASN 20 OK 40 91 60 73 2.5-6.9 8596/1.8=24, ~8596=24...(7) QD1 LEU 109 - HB2 ASN 20 far 0 93 0 - 6.1-24.3 HG LEU 15 - HB2 ASN 20 far 0 93 0 - 6.6-11.1 QG2 ILE 23 - HB2 ASN 20 far 0 93 0 - 7.4-9.1 HB2 LYS 84 - HB2 ASN 20 far 0 96 0 - 9.1-13.2 Violated in 4 structures by 0.11 A. Peak 8596 from cnoeabs.peaks (0.84, 2.45, 45.42 ppm; 5.01 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 17 + HB3 ASN 20 OK 96 100 100 96 1.9-5.3 10300/4.1=61...(9) QD2 LEU 17 + HB3 ASN 20 OK 76 100 85 90 2.1-6.7 ~8595=44, 10830/10406=33...(7) QD1 LEU 109 - HB3 ASN 20 far 0 100 0 - 6.3-24.2 HG LEU 15 - HB3 ASN 20 far 0 100 0 - 6.6-11.4 QG2 ILE 23 - HB3 ASN 20 far 0 71 0 - 7.4-9.4 HB2 LYS 84 - HB3 ASN 20 far 0 100 0 - 9.7-13.1 Violated in 2 structures by 0.01 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 3 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 - 7.2-9.2 HG2 GLN 81 - HB3 TRP 48 far 0 100 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (3.58, 3.39, 29.31 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.5-2.6 3.0=100 HA THR 74 - HB3 TRP 48 poor 18 65 40 69 4.1-5.4 9914/3.9=29...(6) 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 HB3 PHE 40 - HB2 TRP 48 far 0 100 0 - 7.5-8.8 HA ILE 77 - HB2 TRP 48 far 0 100 0 - 8.2-9.3 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 3.0-3.0 3.0=100 HA THR 74 - HB2 TRP 48 far 0 65 0 - 5.5-6.6 HA ILE 67 - HB2 TRP 48 far 0 94 0 - 10.0-10.7 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 2.5-2.6 3.0=100 HB3 PHE 40 - HA TRP 48 far 0 98 0 - 5.3-7.3 HA ILE 77 - HA TRP 48 far 0 99 0 - 8.0-8.9 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 3.0-3.0 3.0=100 HE3 LYS 52 - HA TRP 48 far 0 95 0 - 6.6-8.5 HD2 ARG 66 - HA TRP 48 far 0 99 0 - 9.4-11.9 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 3.8-3.9 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): 1 out of 4 assignments used, quality = 0.82: HE3 TRP 48 + HB2 TRP 48 OK 82 82 100 100 2.4-2.5 4.2=100 HZ3 TRP 42 - HB2 TRP 48 poor 11 63 50 35 4.5-8.0 9969/8509=34 HH2 TRP 42 - HB2 TRP 48 far 4 88 5 - 3.8-8.9 HZ2 TRP 48 - HB2 TRP 48 far 0 91 0 - 6.1-6.1 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 2 assignments used, quality = 0.99: H GLN 49 + HB2 TRP 48 OK 99 99 100 100 2.3-2.9 4.6=100 HD21 ASN 78 - HB2 TRP 48 far 0 96 0 - 9.4-10.7 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 2.7-2.9 4.0=100 H ASP 53 - HB2 TRP 48 far 0 65 0 - 7.2-8.4 H ALA 73 - HB2 TRP 48 far 0 57 0 - 8.1-8.6 H ASN 78 - HB2 TRP 48 far 0 73 0 - 8.2-9.6 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 2.7-2.8 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 3.9-4.1 4.2=100 HH2 TRP 42 - HB3 TRP 48 far 5 100 5 - 4.1-7.6 HZ2 TRP 48 - HB3 TRP 48 far 0 63 0 - 6.4-6.5 HE3 TRP 80 - HB3 TRP 48 far 0 94 0 - 9.6-13.9 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 3 assignments used, quality = 1.00: H GLN 49 + HB3 TRP 48 OK 100 100 100 100 3.6-3.9 4.6=100 H GLU 75 - HB3 TRP 48 far 0 75 0 - 7.3-8.1 HD21 ASN 78 - HB3 TRP 48 far 0 100 0 - 8.2-9.7 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 2.2-2.4 4.0=100 H ALA 73 - HB3 TRP 48 far 0 65 0 - 6.9-7.4 H ASN 78 - HB3 TRP 48 far 0 65 0 - 7.0-8.1 H ASP 53 - HB3 TRP 48 far 0 73 0 - 8.2-9.3 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 2.7-2.8 3.9=100 HA ILE 77 - HD1 TRP 48 far 0 100 0 - 7.0-7.7 HB3 PHE 40 - HD1 TRP 48 far 0 100 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 100 100 3.8-3.9 3.9=100 HE3 LYS 52 - HD1 TRP 48 far 0 92 0 - 6.5-9.3 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 4.4-4.8 4.7=81, 3.6/9352=58...(7) HA THR 74 - HE3 TRP 48 far 0 38 0 - 6.6-7.8 HA ILE 67 - HE3 TRP 48 far 0 51 0 - 8.8-9.7 HA GLU 56 - HE3 TRP 60 far 0 84 0 - 9.7-10.4 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): 2 out of 8 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.6-4.2 4.2=100 HA TRP 80 + HE3 TRP 16 OK 99 100 100 99 5.0-6.3 10008/4.3=89, ~10275=66...(7) HB2 PHE 79 - HE3 TRP 16 poor 20 98 20 - 6.2-10.1 HB3 SER 105 - HE3 TRP 16 far 0 69 0 - 7.3-16.6 HB2 SER 105 - HE3 TRP 16 far 0 71 0 - 8.8-15.8 HA LYS 84 - HE3 TRP 16 far 0 82 0 - 8.9-12.6 HA LYS 98 - HE3 TRP 16 far 0 71 0 - 9.4-13.7 HA ALA 73 - HE3 TRP 16 far 0 71 0 - 9.5-12.6 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 2.6-4.2 4.2=100 HB3 PHE 99 - HE3 TRP 16 far 0 95 0 - 9.3-13.0 HB3 TRP 42 - HE3 TRP 16 far 0 71 0 - 9.5-13.4 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 3.9-4.1 4.2=100 HB3 PHE 40 - HE3 TRP 48 far 0 100 0 - 9.3-10.4 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 4 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-2.5 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 92 92 100 100 4.4-5.7 9444/2.5=89, ~9440=76...(15) HB2 PHE 10 - HE3 TRP 60 far 0 27 0 - 8.3-9.4 HD2 ARG 66 - HE3 TRP 48 far 0 98 0 - 8.8-10.9 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 4.0-4.2 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 51 51 100 100 3.8-5.6 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): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 6 + HB THR 5 OK 98 100 100 98 4.2-4.4 8660/33=84, 4.0/40=50...(6) QG2 VAL 6 - HB THR 5 far 0 100 0 - 5.3-5.5 Violated in 20 structures by 0.21 A. Peak 8660 from cnoeabs.peaks (0.85, 4.33, 61.50 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.87: QG1 VAL 6 + HA THR 5 OK 87 100 100 87 3.3-3.4 8659/33=39, 4.0/6027=39...(6) QG2 VAL 6 - HA THR 5 far 0 99 0 - 5.4-5.5 Violated in 20 structures by 0.12 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 4.5-4.6 2.1/8660=95...(6) Violated in 20 structures by 0.10 A. Peak 8666 from cnoeabs.peaks (1.11, 4.10, 61.82 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.83: QG2 THR 5 + HA VAL 6 OK 83 84 100 99 4.7-5.2 3.2/8669=64, ~40=46...(9) QG2 THR 8 - HA VAL 6 far 0 87 0 - 5.6-6.8 Violated in 20 structures by 0.29 A. Peak 8667 from cnoeabs.peaks (3.03, 4.10, 61.82 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.96: HB3 HIS 7 + HA VAL 6 OK 96 98 100 98 4.1-4.7 8681/3.2=62, 1.8/8668=61...(6) Violated in 3 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 = 1.00: HB2 HIS 7 + HA VAL 6 OK 100 100 100 100 4.8-5.7 1.8/8667=94, 8679/3.2=77...(6) Violated in 4 structures by 0.04 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 - 5.8-10.8 HA LYS 31 - HA VAL 6 far 0 90 0 - 7.8-15.2 Violated in 19 structures by 0.06 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 4.4-5.4 3.0/8667=72, 3.0/8668=60...(9) Violated in 1 structures by 0.02 A. Peak 8673 from cnoeabs.peaks (1.09, 0.84, 20.73 ppm; 3.11 A): 1 out of 8 assignments used, quality = 0.79: QG2 THR 8 + QG2 VAL 6 OK 79 100 100 79 3.0-3.7 8690=65, 2.1/8688=23...(6) QG2 THR 8 - QG1 VAL 6 far 10 100 10 - 3.9-5.5 HB VAL 14 - QG1 VAL 103 far 4 37 10 - 3.6-6.9 HG12 ILE 11 - QG1 VAL 103 far 0 36 0 - 4.1-7.5 HG LEU 51 - QG1 VAL 103 far 0 53 0 - 8.3-12.9 QG2 THR 8 - QG1 VAL 103 far 0 70 0 - 8.7-11.4 HB2 LEU 51 - QG1 VAL 103 far 0 61 0 - 9.5-12.6 HG12 ILE 11 - QG2 VAL 6 far 0 61 0 - 9.5-11.1 Violated in 19 structures by 0.24 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 2.3-3.1 6049=93, 6050/3.0=27...(6) Violated in 2 structures by 0.01 A. Peak 8676 from cnoeabs.peaks (8.48, 4.68, 56.25 ppm; 4.45 A): 1 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 ALA 22 - HA TRP 16 poor 19 54 100 36 4.2-5.2 4.3/10988=32, 11195/8833=5 H SER 9 - HA HIS 7 far 0 91 0 - 5.9-6.3 H ILE 28 - HA HIS 7 far 0 71 0 - 9.3-9.7 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 7 assignments used, quality = 0.90: * HD2 HIS 7 + HA HIS 7 OK 85 100 90 94 2.2-4.8 88/73=60, 4.6=59...(4) 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 - 6.0-9.1 HZ PHE 99 - HA TRP 16 far 0 52 0 - 9.2-13.0 HD22 ASN 108 - HA TRP 16 far 0 74 0 - 9.2-25.5 HE22 GLN 19 - HA TRP 16 far 0 58 0 - 9.5-12.4 H ILE 61 - HA HIS 7 far 0 99 0 - 9.8-12.4 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 10 assignments used, quality = 0.93: QG2 VAL 6 + HA HIS 7 OK 89 100 100 89 3.6-3.9 8681/73=39, 8679/3.0=33...(9) QG1 VAL 6 + HA HIS 7 OK 41 100 50 81 4.2-5.6 3.2/8670=32, ~8681=24...(8) HG LEU 15 - HA TRP 16 far 4 75 5 - 4.4-6.4 QD1 LEU 17 - HA TRP 16 far 0 74 0 - 4.9-5.9 QD2 LEU 17 - HA TRP 16 far 0 75 0 - 5.4-6.2 QG2 ILE 23 - HA TRP 16 far 0 38 0 - 6.1-7.0 QD1 LEU 109 - HA TRP 16 far 0 75 0 - 7.5-17.9 QG1 VAL 103 - HA TRP 16 far 0 52 0 - 8.6-12.2 QG2 VAL 102 - HA TRP 16 far 0 75 0 - 8.9-10.1 QD1 LEU 12 - HA TRP 16 far 0 75 0 - 9.6-10.3 Violated in 16 structures by 0.05 A. Peak 8679 from cnoeabs.peaks (0.82, 3.10, 30.75 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 6 + HB2 HIS 7 OK 97 98 100 99 4.0-4.9 8681/1.8=79, 3.2/8668=52...(9) QG1 VAL 6 - HB2 HIS 7 far 0 94 0 - 5.9-6.9 Violated in 9 structures by 0.05 A. Peak 8681 from cnoeabs.peaks (0.84, 3.04, 30.75 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 6 + HB3 HIS 7 OK 99 100 100 99 4.1-4.9 8679/1.8=74, 3.2/8667=60...(9) QG1 VAL 6 - HB3 HIS 7 far 0 100 0 - 5.5-6.2 Violated in 12 structures by 0.11 A. Peak 8684 from cnoeabs.peaks (3.65, 4.59, 61.25 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.77: HB2 SER 9 + HA THR 8 OK 61 100 70 88 4.2-5.4 4.0/6060=73, ~10280=32...(4) HB3 SER 9 + HA THR 8 OK 39 100 45 88 4.2-5.6 4.0/6060=73, ~10280=32...(4) HA2 GLY 30 - HA THR 8 far 0 70 0 - 5.5-6.9 HB3 SER 34 - HA THR 8 far 0 100 0 - 7.3-9.2 Violated in 15 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 3.0/8031=72...(14) HA SER 34 - QG2 THR 8 far 0 59 0 - 7.1-7.5 HA PRO 35 - QG2 THR 8 far 0 68 0 - 7.9-8.6 Violated in 9 structures by 0.06 A. Peak 8687 from cnoeabs.peaks (0.74, 4.59, 61.25 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.42: QG2 VAL 29 + HA THR 8 OK 42 96 45 98 4.3-5.5 8030/94=68, 8689/97=48...(7) QG1 VAL 29 - HA THR 8 far 0 98 0 - 4.8-5.8 QD1 ILE 11 - HA THR 8 far 0 84 0 - 7.8-8.5 Violated in 20 structures by 1.01 A. Peak 8688 from cnoeabs.peaks (0.83, 4.08, 69.80 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.98: QG2 VAL 6 + HB THR 8 OK 96 100 100 96 2.0-4.6 8673/2.1=93, 59=17...(7) QG1 VAL 6 + HB THR 8 OK 61 98 70 89 3.6-6.3 ~8673=60, ~8690=55...(6) Violated in 1 structures by 0.01 A. Peak 8689 from cnoeabs.peaks (0.72, 4.08, 69.80 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.30: QG2 VAL 29 + HB THR 8 OK 30 100 30 99 4.2-5.8 8030/2.1=93, 8687/97=58...(6) QG1 VAL 29 - HB THR 8 far 0 79 0 - 5.2-6.8 Violated in 20 structures by 1.15 A. Peak 8690 from cnoeabs.peaks (0.83, 1.08, 21.11 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 6 + QG2 THR 8 OK 99 100 100 100 3.0-3.7 8673=100, 8688/2.1=32...(6) QG1 VAL 6 - QG2 THR 8 far 15 98 15 - 3.9-5.5 QG2 ILE 11 - QG2 THR 8 far 0 92 0 - 6.7-7.9 QG2 VAL 25 - QG2 THR 8 far 0 96 0 - 7.8-8.6 QD1 LEU 51 - QG2 THR 8 far 0 84 0 - 8.5-11.3 QD1 LEU 109 - QG2 THR 8 far 0 99 0 - 9.1-25.5 QD1 LEU 12 - QG2 THR 8 far 0 96 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 8691 from cnoeabs.peaks (1.61, 1.08, 21.11 ppm; 4.04 A): 1 out of 7 assignments used, quality = 0.89: HB ILE 28 + QG2 THR 8 OK 89 98 100 91 2.7-3.6 8704/10280=51...(8) QB ALA 62 - QG2 THR 8 far 0 75 0 - 5.5-6.8 HB2 LEU 55 - QG2 THR 8 far 0 100 0 - 7.3-10.2 HD2 LYS 58 - QG2 THR 8 far 0 97 0 - 7.8-9.5 HB ILE 11 - QG2 THR 8 far 0 87 0 - 8.2-9.0 HB2 ARG 66 - QG2 THR 8 far 0 94 0 - 8.4-10.6 HD2 LYS 31 - QG2 THR 8 far 0 95 0 - 9.4-12.4 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 1.9-4.3 1.8/8032=86...(15) HB2 PRO 35 - QG2 THR 8 far 0 100 0 - 9.6-10.1 Violated in 2 structures by 0.01 A. Peak 8694 from cnoeabs.peaks (7.03, 4.08, 69.80 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.32: QD PHE 10 + HB THR 8 OK 32 98 35 93 5.2-6.4 8025/2.1=81, 2.2/8021=46...(4) Violated in 20 structures by 1.27 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 0 65 0 - 6.3-8.1 H PHE 10 - HB THR 8 far 0 100 0 - 6.7-7.6 H VAL 29 - HB THR 8 far 0 95 0 - 6.9-7.7 Violated in 20 structures by 1.69 A. Peak 8697 from cnoeabs.peaks (7.04, 4.47, 57.99 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 10 + HA SER 9 OK 99 100 100 99 2.4-2.7 6075/6069=75...(10) HD21 ASN 68 - HA SER 9 far 0 98 0 - 6.0-7.4 HE22 GLN 72 - HA SER 9 far 0 93 0 - 9.3-13.6 HE21 GLN 81 - HA VAL 21 far 0 61 0 - 9.4-12.9 QE PHE 99 - HA VAL 21 far 0 67 0 - 9.6-11.6 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 10 assignments used, quality = 0.56: H LEU 17 + HA VAL 21 OK 45 48 100 94 2.6-3.4 8841=80, 11124/10792=35...(6) QE PHE 41 + HA VAL 21 OK 20 60 60 57 3.2-6.2 11151/10310=44...(4) HD2 HIS 7 - HA SER 9 lone 0 100 35 1 4.5-10.4 HD22 ASN 108 - HA SER 107 far 0 98 0 - 5.9-8.0 HE22 GLN 19 - HA VAL 21 far 0 63 0 - 8.2-10.9 HD22 ASN 108 - HA VAL 21 far 0 67 0 - 8.6-28.7 H ILE 61 - HA SER 4 far 0 75 0 - 9.2-20.9 QE PHE 41 - HA SER 107 far 0 91 0 - 9.5-25.2 H ILE 61 - HA SER 9 far 0 90 0 - 9.7-10.6 HE21 GLN 72 - HA SER 9 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 8700 from cnoeabs.peaks (7.25, 3.65, 64.29 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.24: QE PHE 10 + HB3 SER 9 OK 24 100 25 97 5.1-5.9 8726/4.3=47, 2.2/8701=43...(12) QE PHE 10 - HB2 SER 9 far 0 100 0 - 5.5-6.0 HZ3 TRP 60 - HB2 SER 9 far 0 77 0 - 7.3-8.4 HZ3 TRP 60 - HB3 SER 9 far 0 77 0 - 7.5-8.7 HH2 TRP 60 - HB2 SER 9 far 0 99 0 - 8.2-10.0 HH2 TRP 60 - HB3 SER 9 far 0 99 0 - 8.5-10.2 Violated in 20 structures by 1.02 A. Peak 8701 from cnoeabs.peaks (7.04, 3.65, 64.29 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 10 + HB3 SER 9 OK 92 100 95 97 3.6-4.9 2.2/8700=58, 8697/3.0=56...(9) QD PHE 10 + HB2 SER 9 OK 83 100 85 98 4.0-4.9 8697/3.0=56, 6075/4.3=47...(11) HD21 ASN 68 - HB3 SER 9 far 0 93 0 - 5.1-7.9 HD21 ASN 68 - HB2 SER 9 far 0 93 0 - 5.5-7.9 HE22 GLN 72 - HB3 SER 9 far 0 85 0 - 8.0-14.1 HE22 GLN 72 - HB2 SER 9 far 0 85 0 - 9.4-13.5 Violated in 2 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 = 0.99: HA PHE 10 + HB2 SER 9 OK 90 95 95 100 3.9-5.5 8176/9049=65...(20) HA PHE 10 + HB3 SER 9 OK 90 95 95 100 4.0-5.6 3.0/6070=43, ~6069=39...(18) HA ASP 26 - HB2 SER 9 far 0 99 0 - 8.9-10.7 HA ASP 26 - HB3 SER 9 far 0 99 0 - 9.1-11.2 Violated in 1 structures by 0.01 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...(15) HA VAL 14 - HA VAL 21 far 0 44 0 - 6.5-7.2 HA ASP 26 - HA SER 9 far 0 92 0 - 9.8-10.2 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 7 assignments used, quality = 1.00: HB ILE 28 + HA SER 9 OK 100 100 100 100 3.5-3.6 9031=93, 6359/9035=43...(25) HB2 ARG 44 - HA VAL 21 far 0 68 0 - 7.6-11.2 HB3 LYS 13 - HA SER 107 far 0 89 0 - 8.7-18.7 HB ILE 11 - HA SER 9 far 0 98 0 - 9.0-9.3 HB2 LEU 55 - HA SER 9 far 0 96 0 - 9.1-11.8 HB2 ARG 66 - HA SER 9 far 0 77 0 - 9.1-10.9 HB3 PRO 43 - HA VAL 21 far 0 55 0 - 9.4-12.4 Violated in 8 structures by 0.01 A. Peak 8705 from cnoeabs.peaks (0.81, 4.47, 57.99 ppm; 3.86 A): 2 out of 22 assignments used, quality = 0.83: QG2 ILE 28 + HA SER 9 OK 73 73 100 100 4.5-4.7 2.1/8704=75, 4.0/9035=39...(25) QD1 LEU 17 + HA VAL 21 OK 37 55 100 67 2.8-4.1 8126/10310=33...(6) QG2 VAL 6 - HA SER 9 far 4 87 5 - 4.3-6.7 QD1 LEU 109 - HA SER 107 far 4 78 5 - 4.5-7.7 HG LEU 15 - HA VAL 21 far 2 49 5 - 4.5-7.4 QD2 LEU 17 - HA VAL 21 far 2 46 5 - 4.6-5.6 QG2 ILE 23 - HA VAL 21 far 0 65 0 - 5.1-5.6 QG1 VAL 6 - HA SER 4 far 0 65 0 - 5.1-6.9 QG1 VAL 6 - HA SER 9 far 0 79 0 - 5.4-9.1 HG LEU 15 - HA SER 107 far 0 78 0 - 5.7-21.3 QD2 LEU 17 - HA SER 107 far 0 74 0 - 6.5-21.9 QD2 LEU 36 - HA SER 9 far 0 87 0 - 6.6-7.7 QG2 ILE 11 - HA SER 9 far 0 63 0 - 6.8-7.4 QD1 LEU 17 - HA SER 107 far 0 85 0 - 7.2-21.8 QG2 VAL 6 - HA SER 4 far 0 72 0 - 7.3-8.3 QG2 VAL 69 - HA SER 9 far 0 68 0 - 7.3-8.5 QD1 LEU 109 - HA VAL 21 far 0 49 0 - 7.3-20.8 QG2 VAL 25 - HA SER 9 far 0 71 0 - 8.6-8.8 QG2 ILE 90 - HA VAL 21 far 0 41 0 - 8.8-12.8 QD1 LEU 12 - HA VAL 21 far 0 43 0 - 9.2-10.0 HB2 LYS 84 - HA VAL 21 far 0 53 0 - 9.6-13.1 QG2 VAL 102 - HA VAL 21 far 0 51 0 - 9.9-11.2 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 0 100 0 - 4.6-5.3 QD1 ILE 90 - HA VAL 21 far 0 59 0 - 9.1-13.4 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 6 assignments used, quality = 1.00: HB3 GLN 27 + HA PHE 10 OK 100 100 100 100 4.8-5.3 3.0/8045=86, 3.0/9005=64...(13) HB2 GLN 27 + HA PHE 10 OK 99 99 100 100 4.0-4.5 3.0/8045=86...(15) HB VAL 69 - HA PHE 10 far 0 98 0 - 6.4-7.7 HB2 GLN 72 - HA PHE 10 far 0 99 0 - 9.9-12.5 HB2 GLU 54 - HA PHE 10 far 0 82 0 - 9.9-10.9 HB VAL 6 - HA PHE 10 far 0 99 0 - 10.0-13.0 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 3.5-3.8 9034=93, 6359/8176=83...(20) HB ILE 11 + HA PHE 10 OK 98 98 100 100 5.1-5.4 6088/6081=86...(11) HB2 LEU 55 - HA PHE 10 far 0 96 0 - 8.0-10.5 HB2 ARG 66 - HA PHE 10 far 0 77 0 - 8.9-9.8 HD2 LYS 58 - HA PHE 10 far 0 100 0 - 9.7-11.5 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 3 assignments used, quality = 1.00: HG12 ILE 28 + HA PHE 10 OK 100 100 100 100 2.8-3.7 9042=99, 6361/8176=86...(25) HB ILE 61 - HA PHE 10 far 0 100 0 - 9.7-10.3 HB2 LYS 13 - HA PHE 10 far 0 69 0 - 9.8-10.5 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 3.9-4.3 8756/6081=68...(15) HG13 ILE 28 + HA PHE 10 OK 97 97 100 100 2.6-4.0 1.8/9042=56...(17) QG2 THR 37 - HA PHE 10 far 0 79 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 8715 from cnoeabs.peaks (0.88, 5.32, 56.62 ppm; 4.33 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 69 + HA PHE 10 OK 98 98 100 100 3.9-4.8 9803=98, 8452/3.0=79...(12) QG2 ILE 11 + HA PHE 10 OK 79 79 100 100 4.6-5.0 4.0/6081=71, 8737/3.0=45...(12) QG2 VAL 25 - HA PHE 10 far 0 71 0 - 5.7-6.0 QG2 VAL 103 - HA PHE 10 far 0 96 0 - 6.7-9.6 QG1 VAL 103 - HA PHE 10 far 0 99 0 - 6.7-9.8 QD1 LEU 51 - HA PHE 10 far 0 88 0 - 7.1-10.2 QD1 LEU 12 - HA PHE 10 far 0 69 0 - 8.0-8.4 QG1 VAL 6 - HA PHE 10 far 0 63 0 - 8.4-11.3 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 5 assignments used, quality = 1.00: QD2 LEU 36 + HA PHE 10 OK 99 100 100 99 3.9-5.0 8238/3.7=69, 9161=46...(13) QG2 ILE 28 + HA PHE 10 OK 98 98 100 100 4.8-5.1 6360/8176=73...(19) QD1 ILE 11 + HA PHE 10 OK 79 79 100 100 4.3-4.4 4.9/6081=57...(16) QG2 VAL 69 - HA PHE 10 far 0 96 0 - 5.9-6.9 HB3 LEU 55 - HA PHE 10 far 0 84 0 - 8.1-9.9 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 4.1-4.6 9047=98, 2.1/9042=91...(21) 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 2.1-3.1 8452=100, 8453/1.8=77...(17) QD1 LEU 51 - HB3 PHE 10 far 0 61 0 - 5.2-8.6 QG1 VAL 69 - HB3 ASP 65 far 0 72 0 - 5.3-6.4 QG1 VAL 103 - HB3 PHE 10 far 0 87 0 - 6.9-10.2 QG2 VAL 103 - HB3 PHE 10 far 0 100 0 - 7.0-9.9 QG2 ILE 67 - HB3 ASP 65 far 0 72 0 - 7.4-7.8 QD1 LEU 51 - HB3 ASP 65 far 0 37 0 - 8.0-12.6 QG2 ILE 67 - HB3 PHE 10 far 0 100 0 - 9.5-10.2 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 3.9-4.9 2.1/8452=88, 9806/1.8=72...(16) QD2 LEU 36 + HB3 PHE 10 OK 98 99 100 99 3.1-3.8 8238/2.5=78, ~8241=47...(12) QG2 VAL 69 - HB3 ASP 65 far 0 73 0 - 5.5-6.9 QD1 ILE 11 - HB3 PHE 10 far 0 97 0 - 5.5-5.8 HB3 LEU 55 - HB3 PHE 10 far 0 99 0 - 6.2-7.8 HB3 LEU 55 - HB3 ASP 65 far 0 69 0 - 6.2-7.6 QD1 ILE 67 - HB3 ASP 65 far 0 60 0 - 6.5-7.6 QD2 LEU 36 - HB3 ASP 65 far 0 70 0 - 6.6-7.6 QG2 ILE 28 - HB3 PHE 10 far 0 100 0 - 6.7-7.0 QG2 ILE 90 - HE2 LYS 84 far 0 56 0 - 8.1-13.2 QG2 ILE 28 - HB3 ASP 65 far 0 73 0 - 9.0-9.9 QD1 ILE 67 - HB3 PHE 10 far 0 91 0 - 9.0-10.3 QD1 ILE 23 - HB3 PHE 10 far 0 84 0 - 9.4-10.3 QG1 VAL 29 - HB3 PHE 10 far 0 81 0 - 9.7-10.3 QG2 ILE 23 - HE2 LYS 84 far 0 44 0 - 10.0-13.1 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 8 assignments used, quality = 1.00: QG1 VAL 25 + HB2 PHE 10 OK 100 100 100 100 3.5-3.9 8154=97, 8950/1.8=63...(12) HG3 LYS 52 + HE3 LYS 52 OK 53 56 100 94 2.0-3.4 3.8=63, 1.8/1587=37...(15) HG13 ILE 28 - HB2 PHE 10 far 0 91 0 - 4.7-6.4 QG2 THR 37 - HB2 PHE 10 far 0 90 0 - 6.9-7.5 QG2 THR 74 - HE3 LYS 52 far 0 87 0 - 7.6-10.8 QG1 VAL 76 - HE3 LYS 84 far 0 47 0 - 9.0-11.6 QG1 VAL 25 - HE3 LYS 52 far 0 91 0 - 9.6-10.9 QG2 THR 37 - HE3 LYS 52 far 0 77 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.14 ppm; 5.36 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 36 + QD PHE 10 OK 95 95 100 100 3.6-4.6 2.1/8238=100, 8241=86...(19) HG3 ARG 66 - QD PHE 10 far 0 100 0 - 7.1-8.4 HG LEU 51 - QD PHE 10 far 0 88 0 - 7.3-9.0 HG3 LYS 13 - QD PHE 10 far 0 96 0 - 8.3-11.1 HG2 LYS 13 - QD PHE 10 far 0 96 0 - 8.5-10.7 HB2 LEU 51 - QD PHE 10 far 0 77 0 - 8.6-10.5 QG2 THR 5 - QD PHE 10 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (0.98, 7.04, 131.14 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + QD PHE 10 OK 100 100 100 100 2.7-3.2 8968=100, 8154/2.5=87...(21) QG2 THR 37 + QD PHE 10 OK 63 94 75 90 4.7-5.4 9170/8241=69...(7) HG13 ILE 28 - QD PHE 10 far 9 85 10 - 4.7-6.2 QG2 THR 33 - QD PHE 10 far 0 61 0 - 6.8-7.3 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 = 0.90: QG2 VAL 25 + QD PHE 10 OK 90 100 90 100 4.7-5.2 2.1/8968=90, ~8154=52...(16) QG2 VAL 6 - QD PHE 10 far 5 100 5 - 4.7-8.1 QD1 LEU 51 - QD PHE 10 far 5 97 5 - 5.0-8.6 QG1 VAL 6 - QD PHE 10 far 0 100 0 - 5.6-10.0 QG2 ILE 11 - QD PHE 10 far 0 99 0 - 6.1-6.4 QD1 LEU 12 - QD PHE 10 far 0 100 0 - 7.3-7.7 QG1 VAL 103 - QD PHE 10 far 0 80 0 - 7.8-10.7 QG2 VAL 102 - QD PHE 10 far 0 100 0 - 9.8-10.7 Violated in 20 structures by 0.69 A. Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.14 ppm; 4.37 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + QD PHE 10 OK 100 100 100 100 1.8-2.6 8238=100, 2.1/8241=82...(22) QG2 VAL 69 + QD PHE 10 OK 94 99 95 100 4.2-5.3 9806/2.5=71, ~8452=55...(15) HB3 LEU 55 + QD PHE 10 OK 49 93 60 88 4.7-6.5 ~11255=42, 3.1/10503=25...(12) QG2 ILE 28 - QD PHE 10 far 0 100 0 - 5.7-6.0 QD1 ILE 11 - QD PHE 10 far 0 89 0 - 6.1-6.3 QD1 ILE 67 - QD PHE 10 far 0 97 0 - 7.9-9.1 QG1 VAL 29 - QD PHE 10 far 0 65 0 - 8.1-8.8 QD1 ILE 23 - QD PHE 10 far 0 69 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8727 from cnoeabs.peaks (7.25, 2.82, 41.66 ppm; 4.45 A): 2 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 62 78 80 100 4.4-5.7 2.5/9444=66, ~9440=55...(14) HZ3 TRP 80 - HE3 LYS 84 poor 16 45 50 72 2.7-6.5 ~10906=33, 4.3/11007=33...(6) HZ3 TRP 60 - HB2 PHE 10 far 0 75 0 - 6.5-7.6 HH2 TRP 42 - HE3 LYS 84 far 0 60 0 - 6.6-14.2 HH2 TRP 60 - HB2 PHE 10 far 0 100 0 - 6.7-8.1 HE22 GLN 86 - HE3 LYS 84 far 0 65 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (7.25, 2.66, 41.66 ppm; 4.83 A): 2 out of 10 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 3.1-3.7 8383/8373=63, ~10728=46...(12) HZ3 TRP 80 - HE2 LYS 84 poor 17 31 55 - 2.4-7.1 HH2 TRP 60 - HB3 PHE 10 far 0 100 0 - 5.8-6.9 HZ3 TRP 60 - HB3 PHE 10 far 0 75 0 - 5.9-7.0 HE22 GLN 86 - HE2 LYS 84 far 0 46 0 - 6.0-11.7 HZ3 TRP 60 - HB3 ASP 65 far 0 47 0 - 6.2-7.8 HH2 TRP 42 - HE2 LYS 84 far 0 42 0 - 6.8-13.9 HH2 TRP 60 - HB3 ASP 65 far 0 71 0 - 7.6-9.4 HZ PHE 79 - HE2 LYS 84 far 0 56 0 - 8.5-14.7 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 1.9-2.2 8176=98, 6068/3.0=75...(22) H SER 9 + HA PHE 10 OK 68 100 70 97 4.9-5.1 2.9/8703=49, ~6069=33...(13) H ILE 67 - HA PHE 10 far 0 75 0 - 9.9-10.6 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 4.5-4.8 2.9/8045=89...(16) H LEU 12 - HA PHE 10 far 0 100 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (0.81, 7.25, 130.98 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.92: QD2 LEU 36 + QE PHE 10 OK 92 92 100 100 1.9-3.2 8238/2.2=86, ~8241=60...(24) QG2 VAL 69 - QE PHE 10 poor 19 76 25 - 5.2-6.3 QG2 VAL 6 - QE PHE 10 poor 13 77 50 33 3.0-7.7 8673/8024=22...(3) QG1 VAL 6 - QE PHE 10 lone 2 68 30 10 3.9-9.0 8688/8021=8, 2.1/10930=2 QG2 VAL 25 - QE PHE 10 far 0 60 0 - 6.2-6.7 QG2 ILE 28 - QE PHE 10 far 0 81 0 - 6.4-6.7 QD1 ILE 67 - QE PHE 10 far 0 99 0 - 8.1-9.2 QD1 LEU 12 - QE PHE 10 far 0 62 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 8735 from cnoeabs.peaks (8.52, 0.85, 17.61 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: H ILE 28 - QG2 ILE 11 far 0 100 0 - 5.2-5.9 H VAL 14 - QG2 ILE 11 far 0 88 0 - 6.6-7.5 H SER 9 - QG2 ILE 11 far 0 97 0 - 7.1-7.9 Violated in 20 structures by 1.15 A. Peak 8736 from cnoeabs.peaks (8.37, 0.85, 17.61 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.79: H VAL 103 + QG2 ILE 11 OK 79 100 95 84 3.8-5.7 3.5/8061=63, 7286=30...(4) H ALA 73 - QG2 ILE 11 far 0 97 0 - 7.9-9.3 Violated in 9 structures by 0.23 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 4.6-5.2 8042/3.2=80...(15) H VAL 29 - QG2 ILE 11 far 0 98 0 - 6.6-7.9 H LEU 70 - QG2 ILE 11 far 0 99 0 - 8.2-9.3 Violated in 19 structures by 0.37 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 5 93 5 - 5.8-7.9 H SER 105 - HG12 ILE 11 far 0 99 0 - 9.8-15.0 Violated in 20 structures by 2.16 A. Peak 8739 from cnoeabs.peaks (8.85, 0.85, 17.61 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H LYS 13 - QG2 ILE 11 far 0 100 0 - 5.3-5.7 H GLU 101 - QG2 ILE 11 far 0 100 0 - 6.1-7.7 H SER 105 - QG2 ILE 11 far 0 99 0 - 7.6-10.5 Violated in 20 structures by 1.07 A. Peak 8741 from cnoeabs.peaks (8.52, 1.05, 27.04 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: H ILE 28 + HG12 ILE 11 OK 100 100 100 100 3.6-4.6 8743/2.1=84, 8742/1.8=81...(12) H SER 9 - HG12 ILE 11 far 0 99 0 - 6.2-8.0 H VAL 14 - HG12 ILE 11 far 0 82 0 - 8.9-10.9 Violated in 0 structures by 0.00 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 3.5-4.2 8743/2.1=82...(13) H SER 9 - HG13 ILE 11 far 0 98 0 - 6.4-7.4 H VAL 14 - HG LEU 17 far 0 37 0 - 9.3-11.3 H VAL 14 - HG13 ILE 11 far 0 87 0 - 9.4-10.7 Violated in 0 structures by 0.00 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 4.1-4.5 8742/2.1=63, 8741/2.1=61...(15) H SER 9 - QD1 ILE 11 far 0 98 0 - 6.3-6.9 H ASP 46 - QD1 ILE 23 far 0 95 0 - 7.1-8.1 H VAL 14 - QD1 ILE 23 far 0 79 0 - 7.3-7.9 H VAL 14 - QD1 ILE 11 far 0 87 0 - 7.5-8.4 H GLU 56 - QD1 ILE 23 far 0 77 0 - 9.4-10.7 Violated in 17 structures by 0.13 A. Peak 8744 from cnoeabs.peaks (8.40, 0.75, 13.70 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.97: H TRP 48 + QD1 ILE 23 OK 97 98 100 99 2.5-3.2 3.0/9318=68...(12) H ALA 73 - QD1 ILE 23 far 14 92 15 - 4.6-5.8 H VAL 103 - QD1 ILE 11 far 0 74 0 - 5.5-7.6 H ASP 53 - QD1 ILE 23 far 0 96 0 - 6.5-8.1 H VAL 103 - QD1 ILE 23 far 0 82 0 - 8.0-9.1 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 = 1.00: HD1 TRP 48 + QD1 ILE 23 OK 100 100 100 100 3.1-3.8 9325=82, 8506/8546=73...(13) HE22 GLN 27 - QD1 ILE 11 far 0 94 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (4.26, 1.42, 27.04 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.99: HA ILE 28 + HG13 ILE 11 OK 99 99 100 100 3.8-4.6 8221/9106=98...(9) HA LEU 109 - HG LEU 17 far 5 49 10 - 5.8-30.3 HA VAL 102 - HG13 ILE 11 far 0 92 0 - 8.0-9.3 HA VAL 29 - HG13 ILE 11 far 0 82 0 - 8.1-8.9 HA3 GLY 106 - HG LEU 17 far 0 33 0 - 8.3-20.9 HA ALA 24 - HG13 ILE 11 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8754 from cnoeabs.peaks (4.26, 1.05, 27.04 ppm; 6.00 A): 1 out of 6 assignments used, quality = 1.00: HA ILE 28 + HG12 ILE 11 OK 100 100 100 100 4.0-5.0 784/8763=94, 3.0/8741=92...(8) HA VAL 102 - HG12 ILE 11 far 0 95 0 - 7.8-9.3 HA VAL 29 - HG12 ILE 11 far 0 87 0 - 8.2-9.4 HA ALA 24 - HG12 ILE 11 far 0 100 0 - 8.9-10.9 HA SER 38 - HG12 ILE 11 far 0 93 0 - 10.0-13.1 HA LEU 109 - HG12 ILE 11 far 0 100 0 - 10.0-26.7 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 2.3-3.9 8218/9106=42...(26) HB2 ASP 26 + HG13 ILE 11 OK 93 93 100 100 2.0-3.7 11205/166=61...(25) HB3 LEU 17 + HG LEU 17 OK 38 38 100 100 2.4-2.8 3.0=100 HB2 GLU 101 - HG13 ILE 11 far 0 96 0 - 8.6-10.3 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 92 99 100 93 3.5-5.2 8803/187=75...(12) HB2 LEU 12 + HB ILE 11 OK 88 90 100 98 5.2-5.4 6103/160=72, 8783/3.0=51...(7) HG3 LYS 13 + HB ILE 11 OK 70 99 85 83 3.7-5.6 ~8803=48, 8787/8984=24...(11) QD1 LEU 36 - HB ILE 11 far 0 99 0 - 8.3-9.2 HB VAL 14 - HB ILE 11 far 0 65 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (1.18, 4.57, 58.90 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 12 + HA ILE 11 OK 100 100 100 100 4.4-4.5 6103/6096=94, 8783=88...(9) HG2 LYS 13 - HA ILE 11 far 0 71 0 - 6.0-7.7 HG3 LYS 13 - HA ILE 11 far 0 71 0 - 6.2-8.2 QD1 LEU 36 - HA ILE 11 far 0 73 0 - 8.7-9.5 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 100 100 100 100 4.8-5.2 3.9/160=83, 8760/3.0=70...(8) HB VAL 103 + HB ILE 11 OK 69 100 75 93 3.6-7.6 ~10720=61, 8055/2.1=38...(10) Violated in 0 structures by 0.00 A. Peak 8760 from cnoeabs.peaks (1.87, 4.57, 58.90 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 12 + HA ILE 11 OK 99 100 100 100 4.3-4.5 3.9/6096=88, 1.8/8758=82...(7) HB VAL 103 - HA ILE 11 far 10 100 10 - 5.8-9.5 Violated in 0 structures by 0.00 A. Peak 8761 from cnoeabs.peaks (0.67, 1.63, 42.55 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: QD1 ILE 28 - HB ILE 11 far 5 99 5 - 4.5-5.4 Violated in 20 structures by 1.41 A. Peak 8762 from cnoeabs.peaks (0.67, 0.85, 17.61 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.94: QD1 ILE 28 + QG2 ILE 11 OK 94 99 100 95 2.7-3.5 2.1/8053=51, 8763/165=42...(11) Violated in 14 structures by 0.09 A. Peak 8763 from cnoeabs.peaks (0.67, 1.05, 27.04 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.58: QD1 ILE 28 + HG12 ILE 11 OK 58 98 60 100 2.3-4.8 8552/1.8=78, 8762/165=68...(14) Violated in 8 structures by 0.49 A. Peak 8764 from cnoeabs.peaks (0.68, 1.42, 27.04 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.95: QD1 ILE 28 + HG13 ILE 11 OK 95 100 95 100 3.2-4.5 8552=99, 2.1/10288=74...(14) QG2 VAL 21 - HG LEU 17 far 0 41 0 - 4.8-6.2 QD1 ILE 90 - HG LEU 17 far 0 43 0 - 9.5-13.1 Violated in 12 structures by 0.24 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 2.1-4.5 10288/1.8=88...(16) Violated in 8 structures by 0.17 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 96 99 100 97 4.7-5.5 8095/8769=59...(10) QD2 LEU 51 + HB2 LEU 12 OK 92 96 100 96 3.7-4.8 11169/10842=79...(9) HG12 ILE 77 - HB2 LEU 12 far 0 100 0 - 9.5-10.9 HB2 LYS 52 - HB2 LEU 12 far 0 92 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8769 from cnoeabs.peaks (0.23, 1.18, 43.12 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB2 LEU 12 OK 100 100 100 100 4.4-5.5 8526/3.1=88, 8771/1.8=68...(17) QB ALA 24 - HB2 LEU 12 far 0 75 0 - 6.1-6.5 Violated in 1 structures by 0.02 A. Peak 8770 from cnoeabs.peaks (0.47, 1.86, 43.12 ppm; 5.64 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 51 + HB3 LEU 12 OK 88 100 100 88 4.9-6.1 8768/1.8=40, 8495/213=30...(8) QG2 VAL 14 + HB3 LEU 12 OK 80 81 100 99 4.0-5.0 8070/3.0=67...(11) QD2 LEU 15 + HB2 LEU 17 OK 57 57 100 100 3.4-5.5 ~10210=70, 11247/3.0=54...(14) QG2 VAL 14 - HB2 LEU 17 far 0 65 0 - 9.1-10.2 HG12 ILE 77 - HB3 LEU 12 far 0 84 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (0.23, 1.86, 43.12 ppm; 5.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB3 LEU 12 OK 100 100 100 100 3.1-4.5 8526/3.1=95, 8769/1.8=92...(17) QB ALA 24 - HB3 LEU 12 far 3 68 5 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 8772 from cnoeabs.peaks (0.22, 0.85, 23.88 ppm; 3.45 A): 2 out of 6 assignments used, quality = 0.98: QG1 VAL 102 + QD1 LEU 12 OK 98 100 100 98 3.6-4.3 8073/2.1=61, ~10212=40...(21) QB ALA 24 + QD1 LEU 12 OK 28 88 35 91 4.2-4.8 2.9/10845=62, 8149=25...(12) QB ALA 24 - QG2 VAL 25 poor 19 85 25 91 4.3-4.4 6304/4.0=35, 8149=26...(13) QB ALA 24 - QD1 LEU 51 far 8 78 10 - 3.7-5.3 QG1 VAL 102 - QG2 VAL 25 far 0 98 0 - 5.5-6.7 QG1 VAL 102 - QD1 LEU 51 far 0 93 0 - 6.9-8.8 Violated in 19 structures by 0.23 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: HG2 GLN 72 + HB2 LEU 12 OK 99 99 100 100 2.4-4.3 9880/3.1=83, ~9881=59...(25) HB3 GLN 72 + HB2 LEU 12 OK 85 100 85 100 3.2-6.2 8476/3.1=87, ~8075=56...(29) HB2 ASP 26 - HB2 LEU 12 far 0 65 0 - 6.5-8.4 HG3 GLU 101 - HB2 LEU 12 far 0 100 0 - 7.5-9.4 HB2 GLU 75 - HB2 LEU 12 far 0 96 0 - 8.0-9.7 HG2 GLU 101 - HB2 LEU 12 far 0 100 0 - 8.3-10.0 HB3 GLU 75 - HB2 LEU 12 far 0 97 0 - 9.7-11.4 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 8 assignments used, quality = 1.00: HG2 GLN 72 + HB3 LEU 12 OK 97 98 100 100 2.2-4.7 9880/3.1=72, ~9881=49...(28) HB3 GLN 72 + HB3 LEU 12 OK 90 100 90 100 3.0-5.7 8476/3.1=78, ~8075=47...(30) HB2 GLN 19 + HB2 LEU 17 OK 41 78 75 71 4.4-5.9 6234/8115=60...(3) HG3 GLU 101 - HB3 LEU 12 far 0 100 0 - 6.5-8.2 HG2 GLU 101 - HB3 LEU 12 far 0 100 0 - 7.1-8.8 HB2 GLU 75 - HB3 LEU 12 far 0 99 0 - 7.2-9.1 HG2 GLN 89 - HB2 LEU 17 far 0 54 0 - 8.3-14.0 HB3 GLU 75 - HB3 LEU 12 far 0 99 0 - 8.9-10.9 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 20 assignments used, quality = 0.99: HG2 GLN 72 + QD1 LEU 12 OK 98 98 100 100 2.9-4.6 9880/2.1=65...(27) HB3 GLN 72 + QD1 LEU 12 OK 50 100 50 100 3.0-5.9 8476/2.1=73...(31) HG2 GLN 72 - QG2 VAL 25 poor 10 95 30 36 4.4-5.4 2174/10921=15, 9867=10...(5) HB3 GLN 72 - QG2 VAL 25 far 5 99 5 - 4.7-7.4 HG3 GLU 54 - QD1 LEU 51 far 0 82 0 - 5.0-5.9 HG2 GLN 72 - QD1 LEU 51 far 0 89 0 - 6.0-8.6 HB2 GLU 75 - QD1 LEU 12 far 0 99 0 - 6.1-7.4 HB3 GLN 72 - QD1 LEU 51 far 0 94 0 - 6.6-9.7 HB3 GLN 49 - QD1 LEU 51 far 0 66 0 - 6.6-8.4 HG3 GLU 54 - QG2 VAL 25 far 0 89 0 - 7.2-8.4 HG2 GLN 49 - QD1 LEU 51 far 0 86 0 - 7.4-9.5 HB3 GLU 75 - QD1 LEU 12 far 0 99 0 - 7.6-8.8 HG3 GLU 101 - QD1 LEU 12 far 0 100 0 - 7.6-8.9 HG2 GLU 101 - QD1 LEU 12 far 0 100 0 - 8.4-9.7 HG3 GLU 101 - QG2 VAL 25 far 0 99 0 - 9.0-10.5 HB2 GLU 75 - QG2 VAL 25 far 0 96 0 - 9.1-9.9 HG3 GLU 54 - QD1 LEU 12 far 0 92 0 - 9.2-10.8 HG2 GLU 101 - QG2 VAL 25 far 0 99 0 - 9.5-11.0 HB3 GLN 49 - QD1 LEU 12 far 0 75 0 - 9.7-10.7 HB3 GLN 49 - QG2 VAL 25 far 0 72 0 - 9.9-10.4 Violated in 2 structures by 0.01 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 2.6-4.8 9881=97, 1.8/9880=87...(25) HG3 GLU 75 - QD2 LEU 12 poor 14 70 20 - 4.6-7.7 HE2 LYS 13 - QD2 LEU 12 far 0 82 0 - 7.8-9.2 HB3 PHE 10 - QD2 LEU 12 far 0 63 0 - 8.0-8.2 Violated in 8 structures by 0.05 A. Peak 8777 from cnoeabs.peaks (1.75, 0.63, 25.54 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.82: HB ILE 23 + QD2 LEU 12 OK 82 85 100 96 4.0-4.7 10289/2.1=53, 8930=50...(10) HG12 ILE 23 - QD2 LEU 12 far 0 79 0 - 5.9-6.9 HB2 GLN 96 - QD2 LEU 12 far 0 84 0 - 8.4-11.7 HG LEU 55 - QD2 LEU 12 far 0 100 0 - 8.6-10.1 HB3 LEU 36 - QD2 LEU 12 far 0 100 0 - 9.5-10.2 Violated in 7 structures by 0.06 A. Peak 8779 from cnoeabs.peaks (4.25, 0.85, 23.88 ppm; 3.57 A): 3 out of 18 assignments used, quality = 1.00: HA ALA 24 + QG2 VAL 25 OK 90 99 100 92 3.8-4.1 6303/4.0=44, 8148=36...(13) HA ALA 24 + QD1 LEU 12 OK 84 100 90 93 4.0-4.5 3.0/10845=66, 8148=33...(12) HA ALA 24 + QD1 LEU 51 OK 75 94 95 84 2.2-4.6 8148=29, 6303/6307=25...(14) HA ALA 47 - QD1 LEU 51 far 8 78 10 - 3.5-7.2 HA VAL 102 - QD1 LEU 12 far 0 99 0 - 4.7-5.6 HA VAL 102 - QG2 VAL 25 far 0 97 0 - 6.0-7.1 HA SER 38 - QD1 LEU 51 far 0 91 0 - 6.2-7.9 HB THR 74 - QD1 LEU 12 far 0 87 0 - 6.5-7.4 HA ALA 47 - QD1 LEU 12 far 0 88 0 - 7.0-7.9 HA SER 38 - QG2 VAL 25 far 0 96 0 - 7.4-7.9 HA ALA 47 - QG2 VAL 25 far 0 85 0 - 7.8-8.3 HA SER 38 - QD1 LEU 12 far 0 99 0 - 8.1-9.0 HA VAL 102 - QD1 LEU 51 far 0 92 0 - 8.2-9.9 HB THR 74 - QG2 VAL 25 far 0 84 0 - 8.8-9.4 HB THR 74 - QD1 LEU 51 far 0 77 0 - 8.9-9.8 HA ILE 28 - QG2 VAL 25 far 0 99 0 - 8.9-9.2 HA LEU 109 - QD1 LEU 51 far 0 92 0 - 9.7-23.1 HA LEU 109 - QG2 VAL 25 far 0 97 0 - 9.8-20.7 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 3.6-4.5 9878=100, 3.0/8476=84...(26) 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 8 assignments used, quality = 0.99: HA ALA 73 + HG LEU 12 OK 99 99 100 100 4.0-5.0 8078/2.1=99, 8069/2.1=91...(21) HB3 SER 105 - HG LEU 109 far 5 98 5 - 6.1-14.2 HB2 SER 105 - HG LEU 109 far 0 98 0 - 6.5-15.4 HA3 GLY 32 - HG LEU 109 far 0 72 0 - 8.5-31.5 HB2 SER 105 - HG LEU 12 far 0 99 0 - 9.0-13.5 HA3 GLY 97 - HG LEU 109 far 0 68 0 - 9.4-26.0 HB3 TRP 16 - HG LEU 109 far 0 85 0 - 9.6-22.3 HB3 SER 105 - HG LEU 12 far 0 99 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 8782 from cnoeabs.peaks (5.37, 0.85, 23.88 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.97: HG1 THR 37 + QD1 LEU 51 OK 81 94 100 87 2.7-4.6 2.8/9193=51...(7) HG1 THR 37 + QG2 VAL 25 OK 73 99 95 78 3.7-5.1 8959/4.0=36, 359/2.1=19...(7) HA VAL 14 + QD1 LEU 12 OK 44 100 50 89 4.6-5.5 10317/10845=54, ~8070=25...(11) HG1 THR 37 - QD1 LEU 12 far 0 100 0 - 5.2-6.5 HA VAL 14 - QD1 LEU 51 far 0 94 0 - 6.7-9.0 HA VAL 14 - QG2 VAL 25 far 0 99 0 - 6.8-7.5 Violated in 0 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 4.4-4.5 8758=100, 6096/6103=97...(9) HA ASN 71 - HB2 LEU 12 far 0 93 0 - 8.2-9.0 HA ASP 65 - HB2 LEU 12 far 0 79 0 - 8.9-10.2 HB THR 37 - HB2 LEU 12 far 0 96 0 - 9.8-10.6 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 3.9-4.4 9877=100, 7003/8488=80...(13) H VAL 102 + QD2 LEU 12 OK 98 100 100 98 3.9-5.0 2889/10212=81...(12) HD22 ASN 71 - QD2 LEU 12 far 0 82 0 - 8.2-10.0 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 3.8-4.8 2406/8072=96...(5) HE21 GLN 96 - QD2 LEU 12 far 0 73 0 - 7.4-11.5 H GLN 96 - QD2 LEU 12 far 0 93 0 - 9.3-11.1 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 = 0.96: H ASP 26 + HG2 LYS 13 OK 85 96 90 98 3.1-5.8 8976/4.9=41...(15) H ASP 26 + HG3 LYS 13 OK 74 96 80 96 3.0-6.1 8976/4.9=41...(14) H ILE 11 - HG3 LYS 13 far 0 95 0 - 5.7-8.5 H ILE 11 - HG2 LYS 13 far 0 95 0 - 5.7-8.1 H SER 34 - HG3 LYS 13 far 0 82 0 - 8.1-10.4 H SER 34 - HG2 LYS 13 far 0 82 0 - 8.1-9.7 Violated in 1 structures by 0.00 A. Peak 8789 from cnoeabs.peaks (4.69, 1.15, 23.43 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.89: HA LEU 12 + HG2 LYS 13 OK 74 100 90 82 3.6-5.7 6111/4.9=54...(5) HA LEU 12 + HG3 LYS 13 OK 57 100 70 82 3.4-6.0 6111/4.9=54, 195/1.8=27...(5) HA SER 105 - HG3 LYS 13 far 5 93 5 - 4.7-13.6 HA SER 105 - HG2 LYS 13 far 0 93 0 - 6.2-13.0 HA LEU 36 - HG3 LYS 13 far 0 84 0 - 8.6-11.6 HA ASN 108 - HG3 LYS 13 far 0 100 0 - 8.6-20.2 HA LEU 36 - HG2 LYS 13 far 0 84 0 - 8.9-12.0 HA ASN 108 - HG2 LYS 13 far 0 100 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 8790 from cnoeabs.peaks (2.32, 1.15, 23.43 ppm; 4.59 A): 4 out of 9 assignments used, quality = 1.00: HB2 ASP 26 + HG2 LYS 13 OK 95 100 100 95 2.9-5.2 3.0/10801=41...(14) HB2 ASP 26 + HG3 LYS 13 OK 92 100 100 92 3.4-5.3 3.0/10801=34, ~10801=28...(13) HB3 ASP 26 + HG2 LYS 13 OK 85 100 90 94 3.0-6.3 3.0/10801=41...(14) HB3 ASP 26 + HG3 LYS 13 OK 73 100 80 91 2.6-6.5 3.0/10801=34, ~10801=28...(13) HG2 GLN 72 - HG2 LYS 13 far 0 82 0 - 7.8-11.4 HG2 GLN 72 - HG3 LYS 13 far 0 82 0 - 8.5-11.7 HB2 GLU 101 - HG2 LYS 13 far 0 70 0 - 9.7-11.8 HB2 GLU 101 - HG3 LYS 13 far 0 70 0 - 9.9-13.4 HG2 GLU 54 - HG3 LYS 13 far 0 84 0 - 9.9-13.3 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 8 assignments used, quality = 0.98: HB3 ASP 26 + HD3 LYS 13 OK 71 100 100 72 3.9-5.1 3.0/10802=21, ~10801=18...(11) HB2 ASP 26 + HD2 LYS 13 OK 68 100 95 72 3.3-5.2 ~10801=18, 8790/3.0=16...(10) HB2 ASP 26 + HD3 LYS 13 OK 66 100 90 73 3.2-6.1 3.0/10802=21, ~10801=18...(11) HB3 ASP 26 + HD2 LYS 13 OK 28 100 40 70 2.5-6.4 ~10801=18, ~10802=15...(10) HG2 GLN 72 - HD2 LYS 13 far 0 85 0 - 8.6-12.1 HG2 GLN 72 - HD3 LYS 13 far 0 85 0 - 9.2-11.3 HG2 GLU 54 - HD3 LYS 13 far 0 81 0 - 9.9-14.0 HB2 GLU 101 - HD2 LYS 13 far 0 65 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 8794 from cnoeabs.peaks (0.86, 1.31, 33.70 ppm; 4.51 A): 3 out of 11 assignments used, quality = 0.98: QG1 VAL 103 + HB2 LYS 13 OK 94 99 95 100 3.9-6.9 10716=92, 8796/1.8=70...(23) QD1 LEU 12 + HB2 LYS 13 OK 61 96 90 71 4.6-5.7 2.1/10662=36...(6) QG2 VAL 103 + HB2 LYS 13 OK 31 70 45 100 4.1-7.0 2.1/10716=78, ~8796=48...(20) QG2 VAL 25 - HB2 LYS 13 far 5 97 5 - 5.4-5.8 QD1 LEU 109 - HB2 LYS 13 far 5 92 5 - 5.4-18.4 QD1 LEU 51 - HB2 LYS 13 far 0 100 0 - 5.9-7.4 QG2 ILE 11 - HB2 LYS 13 far 0 99 0 - 6.4-7.2 HG LEU 15 - HB2 LYS 13 far 0 92 0 - 6.8-9.5 QG2 VAL 102 - HB2 LYS 13 far 0 90 0 - 7.4-8.3 QG1 VAL 69 - HB2 LYS 13 far 0 75 0 - 7.7-8.3 QD1 LEU 17 - HB2 LYS 13 far 0 85 0 - 9.0-10.9 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 1.9-2.2 10866=87, 8797/1.8=77...(14) QG1 VAL 102 + HB2 LYS 13 OK 33 71 60 78 5.2-6.4 10219/4.6=37...(7) 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 11 assignments used, quality = 0.96: QG1 VAL 103 + HB3 LYS 13 OK 95 100 95 100 3.2-6.4 10716/1.8=75...(24) QG2 VAL 103 + HB3 LYS 13 OK 25 82 30 99 3.0-6.5 ~10716=49, 10719/3.0=37...(20) QD1 LEU 109 - HB3 LYS 13 far 4 82 5 - 4.6-17.4 QD1 LEU 12 - HB3 LYS 13 far 0 90 0 - 5.6-6.6 HG LEU 15 - HB3 LYS 13 far 0 82 0 - 6.1-8.6 QG2 ILE 11 - HB3 LYS 13 far 0 95 0 - 6.5-7.1 QG2 VAL 25 - HB3 LYS 13 far 0 91 0 - 6.6-6.9 QD1 LEU 51 - HB3 LYS 13 far 0 99 0 - 7.3-8.8 QG2 VAL 102 - HB3 LYS 13 far 0 79 0 - 7.3-8.3 QG1 VAL 69 - HB3 LYS 13 far 0 87 0 - 8.6-9.3 QD1 LEU 17 - HB3 LYS 13 far 0 73 0 - 8.9-10.6 Violated in 1 structures by 0.00 A. Peak 8797 from cnoeabs.peaks (0.19, 1.60, 33.70 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + HB3 LYS 13 OK 99 100 100 100 3.1-3.6 10866/1.8=60...(14) QG1 VAL 102 - HB3 LYS 13 poor 17 65 45 58 4.9-6.1 10219/4.6=27...(6) 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 9 assignments used, quality = 0.87: HB VAL 103 + HD2 LYS 13 OK 75 100 75 100 2.0-8.0 10713=46, 2.1/8799=34...(22) HB VAL 103 + HD3 LYS 13 OK 50 100 50 100 2.9-7.9 10713/1.8=39, ~8801=33...(23) HB3 LEU 12 - HD2 LYS 13 far 0 100 0 - 6.2-8.2 HB3 LEU 12 - HD3 LYS 13 far 0 100 0 - 6.6-8.1 HG3 PRO 35 - HD2 LYS 13 far 0 70 0 - 8.3-12.6 HG3 PRO 35 - HD3 LYS 13 far 0 70 0 - 8.6-11.3 HB3 GLU 110 - HD3 LYS 13 far 0 61 0 - 8.9-24.0 HB3 GLU 110 - HD2 LYS 13 far 0 61 0 - 9.8-23.6 HB3 GLN 96 - HD2 LYS 13 far 0 100 0 - 10.0-16.9 Violated in 9 structures by 0.50 A. Peak 8799 from cnoeabs.peaks (0.86, 1.48, 28.30 ppm; 3.20 A): 4 out of 20 assignments used, quality = 0.95: QG1 VAL 103 + HD2 LYS 13 OK 78 99 80 99 1.9-5.2 8801/3.0=43, 8806/3.0=35...(24) QG1 VAL 103 + HD3 LYS 13 OK 54 99 55 98 1.9-5.1 8801/3.0=43, 8806/3.0=35...(22) QG2 VAL 103 + HD2 LYS 13 OK 30 70 45 97 1.9-7.0 2.1/8798=29...(24) QG2 VAL 103 + HD3 LYS 13 OK 27 70 40 97 2.0-7.3 ~8801=22, 10719/3.0=22...(24) QG2 ILE 11 - HD3 LYS 13 far 0 99 0 - 4.4-7.0 QG2 ILE 11 - HD2 LYS 13 far 0 99 0 - 4.7-6.1 QD1 LEU 109 - HD2 LYS 13 far 0 92 0 - 5.1-18.5 QD1 LEU 109 - HD3 LYS 13 far 0 92 0 - 5.6-19.6 QG2 VAL 25 - HD2 LYS 13 far 0 97 0 - 5.7-7.3 QG2 VAL 25 - HD3 LYS 13 far 0 97 0 - 5.8-7.2 QD1 LEU 12 - HD2 LYS 13 far 0 96 0 - 6.1-7.6 QD1 LEU 12 - HD3 LYS 13 far 0 96 0 - 6.3-7.6 QG2 VAL 102 - HD2 LYS 13 far 0 90 0 - 7.1-9.8 QD1 LEU 51 - HD3 LYS 13 far 0 100 0 - 7.1-9.3 QD1 LEU 51 - HD2 LYS 13 far 0 100 0 - 7.1-9.5 QG1 VAL 69 - HD3 LYS 13 far 0 75 0 - 7.6-8.6 QG2 VAL 102 - HD3 LYS 13 far 0 90 0 - 7.7-9.7 QG1 VAL 69 - HD2 LYS 13 far 0 75 0 - 7.7-8.8 HG LEU 15 - HD2 LYS 13 far 0 92 0 - 8.0-12.0 HG LEU 15 - HD3 LYS 13 far 0 92 0 - 8.9-11.5 Violated in 8 structures by 0.24 A. Peak 8800 from cnoeabs.peaks (0.20, 1.48, 28.30 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 24 + HD2 LYS 13 OK 99 100 100 99 3.0-5.2 8802/3.0=72, 8807/3.0=64...(8) QB ALA 24 + HD3 LYS 13 OK 94 100 95 99 2.0-5.5 8802/3.0=72, 8807/3.0=64...(9) QG1 VAL 102 - HD2 LYS 13 poor 20 79 25 - 4.9-8.5 QG1 VAL 102 - HD3 LYS 13 far 0 79 0 - 5.5-8.1 Violated in 3 structures by 0.02 A. Peak 8801 from cnoeabs.peaks (0.86, 2.60, 41.15 ppm; 3.60 A): 1 out of 11 assignments used, quality = 0.54: QG1 VAL 103 + HE2 LYS 13 OK 54 100 55 99 2.4-5.7 10832=69, 8806/1.8=57...(15) QG2 VAL 103 - HE2 LYS 13 far 11 75 15 - 3.5-7.4 QD1 LEU 109 - HE2 LYS 13 far 4 88 5 - 4.0-17.5 QG2 ILE 11 - HE2 LYS 13 far 0 98 0 - 6.1-7.9 HG LEU 15 - HE2 LYS 13 far 0 88 0 - 7.0-11.1 QG2 VAL 25 - HE2 LYS 13 far 0 95 0 - 7.3-8.7 QD1 LEU 12 - HE2 LYS 13 far 0 94 0 - 7.3-8.8 QD1 LEU 51 - HE2 LYS 13 far 0 100 0 - 8.2-10.7 QG2 VAL 102 - HE2 LYS 13 far 0 85 0 - 8.7-10.6 QG1 VAL 69 - HE2 LYS 13 far 0 81 0 - 9.3-10.5 QD1 LEU 17 - HE2 LYS 13 far 0 81 0 - 9.7-13.1 Violated in 15 structures by 0.80 A. Peak 8802 from cnoeabs.peaks (0.20, 2.60, 41.15 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.49: QB ALA 24 + HE2 LYS 13 OK 49 100 50 98 3.2-5.8 8807/1.8=64, 10316=48...(9) QG1 VAL 102 - HE2 LYS 13 far 0 90 0 - 6.3-9.2 Violated in 16 structures by 0.80 A. Peak 8803 from cnoeabs.peaks (0.77, 1.15, 23.43 ppm; 4.12 A): 1 out of 14 assignments used, quality = 0.49: QD1 ILE 11 + HG2 LYS 13 OK 49 100 65 76 4.1-5.4 8804/3.0=32, 8804/3.0=24...(10) QD1 ILE 11 - HG3 LYS 13 poor 20 100 20 - 4.2-6.2 QD2 LEU 109 - HG3 LYS 13 far 0 96 0 - 6.9-19.4 QG2 ILE 23 - HG2 LYS 13 far 0 70 0 - 7.1-8.1 QD2 LEU 36 - HG2 LYS 13 far 0 91 0 - 7.1-9.4 QG2 ILE 23 - HG3 LYS 13 far 0 70 0 - 7.3-8.5 QD2 LEU 36 - HG3 LYS 13 far 0 91 0 - 7.4-9.5 QD1 ILE 23 - HG3 LYS 13 far 0 96 0 - 7.5-9.6 QG2 VAL 69 - HG2 LYS 13 far 0 99 0 - 7.7-10.4 QD1 ILE 23 - HG2 LYS 13 far 0 96 0 - 7.7-9.3 QG2 VAL 69 - HG3 LYS 13 far 0 99 0 - 8.2-10.2 QD2 LEU 109 - HG2 LYS 13 far 0 96 0 - 8.3-20.0 QG2 ILE 28 - HG2 LYS 13 far 0 98 0 - 9.4-10.7 QG2 ILE 28 - HG3 LYS 13 far 0 98 0 - 9.6-10.9 Violated in 20 structures by 0.68 A. Peak 8804 from cnoeabs.peaks (0.77, 1.48, 28.30 ppm; 4.41 A): 2 out of 14 assignments used, quality = 0.90: QD1 ILE 11 + HD2 LYS 13 OK 77 100 95 81 4.0-5.5 8803/3.0=69, ~8757=11...(10) QD1 ILE 11 + HD3 LYS 13 OK 58 100 70 83 3.5-6.8 8803/3.0=69, ~8757=11...(9) QD2 LEU 36 - HD2 LYS 13 far 0 91 0 - 7.0-10.1 QD2 LEU 36 - HD3 LYS 13 far 0 91 0 - 7.3-9.0 QD2 LEU 109 - HD2 LYS 13 far 0 96 0 - 7.5-19.1 QG2 ILE 23 - HD2 LYS 13 far 0 70 0 - 7.5-9.6 QG2 ILE 23 - HD3 LYS 13 far 0 70 0 - 7.6-9.4 QD2 LEU 109 - HD3 LYS 13 far 0 96 0 - 7.7-19.8 QD1 ILE 23 - HD3 LYS 13 far 0 96 0 - 7.8-10.5 QD1 ILE 23 - HD2 LYS 13 far 0 96 0 - 8.5-10.4 QG2 ILE 28 - HD3 LYS 13 far 0 98 0 - 8.8-11.2 QG2 VAL 69 - HD3 LYS 13 far 0 99 0 - 8.9-10.5 QG2 VAL 69 - HD2 LYS 13 far 0 99 0 - 8.9-10.5 QG2 ILE 28 - HD2 LYS 13 far 0 98 0 - 9.4-10.9 Violated in 5 structures by 0.11 A. Peak 8806 from cnoeabs.peaks (0.85, 2.48, 41.15 ppm; 3.72 A): 1 out of 17 assignments used, quality = 0.88: QG1 VAL 103 + HE3 LYS 13 OK 88 94 95 99 3.7-6.6 8801/1.8=74, 10833=50...(15) QG1 VAL 69 - HB2 ASP 65 poor 16 39 70 58 4.0-5.2 ~9800=26, 8852/3.0=24...(6) QD1 LEU 109 - HE3 LYS 13 far 5 98 5 - 3.2-17.5 QG2 VAL 6 - HB2 ASP 65 far 0 71 0 - 5.3-10.1 QG1 VAL 6 - HB2 ASP 65 far 0 75 0 - 5.3-11.8 QG2 ILE 11 - HE3 LYS 13 far 0 100 0 - 6.3-7.6 HG LEU 15 - HE3 LYS 13 far 0 98 0 - 6.6-10.3 QG2 VAL 25 - HB2 ASP 65 far 0 77 0 - 6.7-7.8 QD1 LEU 12 - HE3 LYS 13 far 0 100 0 - 7.2-8.3 QG2 VAL 25 - HE3 LYS 13 far 0 100 0 - 7.2-8.2 QD1 LEU 51 - HB2 ASP 65 far 0 77 0 - 7.2-11.4 QD1 LEU 51 - HE3 LYS 13 far 0 100 0 - 8.5-9.8 QG2 ILE 11 - HB2 ASP 65 far 0 78 0 - 8.5-9.4 QG2 VAL 102 - HE3 LYS 13 far 0 97 0 - 8.5-10.0 QG1 VAL 69 - HE3 LYS 13 far 0 59 0 - 8.8-10.3 QD1 LEU 12 - HB2 ASP 65 far 0 76 0 - 9.0-10.1 QD1 LEU 17 - HE3 LYS 13 far 0 95 0 - 9.9-12.1 Violated in 19 structures by 0.35 A. Peak 8807 from cnoeabs.peaks (0.20, 2.48, 41.15 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 24 + HE3 LYS 13 OK 100 100 100 100 4.0-4.6 8802/1.8=89, 10315=42...(10) QG1 VAL 102 - HE3 LYS 13 far 0 85 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 8809 from cnoeabs.peaks (0.22, 1.12, 36.50 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 102 + HB VAL 14 OK 100 100 100 100 1.9-3.0 8527/2.1=100, 8528=97...(14) QB ALA 24 - HB VAL 14 far 0 88 0 - 6.4-7.0 HG2 LYS 98 - HB VAL 14 far 0 77 0 - 8.6-11.5 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 = 0.98: QG2 VAL 102 + QG2 VAL 14 OK 88 100 95 93 2.5-3.6 10303=51, 2.1/8095=48...(15) QG2 ILE 23 + QG2 VAL 14 OK 66 75 100 87 1.8-2.5 8140=34, 3.2/8084=21...(17) QD1 LEU 12 + QG2 VAL 14 OK 60 98 80 76 2.9-3.7 2.1/8090=24...(15) QG1 VAL 103 - QG2 VAL 14 far 0 63 0 - 3.9-6.2 QG2 VAL 25 - QG2 VAL 14 far 0 98 0 - 5.2-6.0 QD1 LEU 51 - QG2 VAL 14 far 0 88 0 - 5.9-7.4 QG2 ILE 11 - QG2 VAL 14 far 0 95 0 - 6.2-7.3 HG LEU 15 - QG2 VAL 14 far 0 100 0 - 6.9-7.8 QD1 LEU 17 - QG2 VAL 14 far 0 100 0 - 7.0-8.6 HD2 LYS 98 - QG2 VAL 14 far 0 71 0 - 7.4-9.8 QD1 LEU 109 - QG2 VAL 14 far 0 100 0 - 7.9-15.2 QD2 LEU 17 - QG2 VAL 14 far 0 99 0 - 8.6-9.5 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 1 assignment used, quality = 0.81: HA LYS 13 + QG2 VAL 14 OK 81 100 100 81 3.3-4.4 6129/352=65, 2.9/8819=35...(5) Violated in 1 structures by 0.00 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 3.1-4.7 8084/2.1=78, 8829/363=46...(12) HA ILE 23 - QG1 VAL 25 far 0 49 0 - 8.2-8.4 Violated in 3 structures by 0.03 A. Peak 8815 from cnoeabs.peaks (8.44, 0.50, 23.02 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: H ALA 22 - QG2 VAL 14 far 5 92 5 - 4.9-6.0 H ASN 78 - QG2 VAL 14 far 0 96 0 - 6.4-7.6 H THR 74 - QG2 VAL 14 far 0 63 0 - 6.6-7.2 H TRP 48 - QG2 VAL 14 far 0 88 0 - 7.4-8.5 H ASP 82 - QG2 VAL 14 far 0 87 0 - 9.3-10.5 Violated in 20 structures by 1.01 A. Peak 8816 from cnoeabs.peaks (7.70, 0.50, 23.02 ppm; 5.18 A): 2 out of 5 assignments used, quality = 0.65: HE3 TRP 16 + QG2 VAL 14 OK 56 96 70 83 4.9-8.1 8839/2.1=47, ~8840=25...(7) QD PHE 79 + QG2 VAL 14 OK 22 99 25 87 5.7-7.2 11256/10854=45...(7) H TYR 39 - QG2 VAL 14 far 0 96 0 - 8.2-9.7 H LEU 51 - QG2 VAL 14 far 0 100 0 - 8.9-10.3 H VAL 69 - QG2 VAL 14 far 0 98 0 - 9.2-10.1 Violated in 11 structures by 0.28 A. Peak 8817 from cnoeabs.peaks (7.29, 0.50, 23.02 ppm; 4.09 A): 2 out of 7 assignments used, quality = 0.96: QE PHE 104 + QG2 VAL 14 OK 89 92 100 97 2.9-4.1 11228/2.1=53...(14) QD PHE 99 + QG2 VAL 14 OK 62 99 70 90 4.0-5.4 10168/10854=58...(8) HH2 TRP 42 - QG2 VAL 14 far 5 96 5 - 4.4-11.7 H PHE 99 - QG2 VAL 14 far 0 70 0 - 6.4-7.6 QE PHE 79 - QG2 VAL 14 far 0 96 0 - 6.7-8.5 HE3 TRP 80 - QG2 VAL 14 far 0 99 0 - 7.5-9.5 H ASN 20 - QG2 VAL 14 far 0 92 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8818 from cnoeabs.peaks (7.20, 0.50, 23.02 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.81: QD PHE 104 + QG2 VAL 14 OK 81 82 100 98 3.6-5.1 10828/8095=60...(11) HZ3 TRP 80 - QG2 VAL 14 far 0 95 0 - 9.1-10.9 Violated in 1 structures by 0.00 A. Peak 8819 from cnoeabs.peaks (8.81, 0.50, 23.02 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.79: H LYS 13 + QG2 VAL 14 OK 59 61 100 96 4.1-4.8 2.9/8813=64, 4.6/352=51...(10) H ILE 23 + QG2 VAL 14 OK 48 99 50 97 4.4-5.8 3.0/8084=67...(7) H GLU 101 - QG2 VAL 14 far 0 59 0 - 7.1-7.9 H ILE 90 - QG2 VAL 14 far 0 82 0 - 9.5-13.1 Violated in 1 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 = 0.66: HZ PHE 41 + QD1 LEU 15 OK 66 98 70 96 3.4-5.7 2.2/8102=70, 8824/2.1=65...(8) HD1 TRP 42 - QD1 LEU 15 far 0 96 0 - 8.7-12.0 HZ PHE 104 - QD1 LEU 15 far 0 96 0 - 9.1-11.0 HZ2 TRP 80 - QD1 LEU 15 far 0 68 0 - 9.1-12.0 Violated in 15 structures by 0.54 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 2.3-4.8 2.2/8101=69, 8825/2.1=65...(14) Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (6.93, 0.44, 23.32 ppm; 4.29 A): 3 out of 6 assignments used, quality = 0.96: H LEU 17 + QD2 LEU 15 OK 80 99 100 81 2.7-4.4 466/11251=45, 4.6/411=42...(5) QE PHE 41 + QD2 LEU 15 OK 59 63 95 98 2.3-6.0 8102/2.1=71, 2.2/8824=65...(10) QD PHE 41 + QD2 LEU 15 OK 45 79 60 95 4.0-7.1 8135/8125=59...(8) HD22 ASN 108 - QD2 LEU 15 far 9 85 10 - 3.7-23.3 HZ PHE 99 - HG3 LYS 98 poor 8 38 20 - 3.4-6.4 HE22 GLN 19 - QD2 LEU 15 far 0 100 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 8824 from cnoeabs.peaks (6.83, 0.44, 23.32 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.94: HZ PHE 41 + QD2 LEU 15 OK 94 100 95 99 2.2-6.7 8821/2.1=80, ~8102=53...(10) HZ PHE 104 - HG3 LYS 98 poor 6 29 20 - 4.4-8.9 HD1 TRP 42 - QD2 LEU 15 far 0 99 0 - 6.6-11.9 HZ2 TRP 80 - QD2 LEU 15 far 0 82 0 - 7.4-10.9 HZ PHE 104 - QD2 LEU 15 far 0 88 0 - 8.1-10.4 Violated in 1 structures by 0.10 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 3.8-5.3 2.2/8104=92...(15) Violated in 1 structures by 0.00 A. Peak 8830 from cnoeabs.peaks (3.81, 0.12, 23.78 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.87: HB3 SER 105 + QD1 LEU 15 OK 64 100 65 99 2.0-13.1 10253/2.1=74, 8535=55...(9) HB2 SER 105 + QD1 LEU 15 OK 63 100 65 97 2.3-12.2 ~10253=55, 1.8/8535=48...(9) HB3 SER 107 - QD1 LEU 15 poor 14 68 20 - 3.5-20.7 HB3 TRP 16 - QD1 LEU 15 far 3 68 5 - 3.7-7.4 Violated in 7 structures by 0.91 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 3.3-5.8 8833/3.0=81, 8834/1.8=62...(10) QG1 VAL 76 - HB2 TRP 16 poor 19 96 20 - 5.5-7.9 HB2 LEU 15 - HB2 TRP 16 far 0 100 0 - 6.4-7.6 Violated in 4 structures by 0.07 A. Peak 8833 from cnoeabs.peaks (0.97, 4.71, 56.06 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.78: QG1 VAL 14 + HA TRP 16 OK 78 93 100 84 3.5-3.9 8832/3.0=42, 6159/2.9=27...(8) HB2 LEU 15 - HA TRP 16 far 5 99 5 - 5.0-6.0 QG1 VAL 76 - HA TRP 16 far 0 84 0 - 5.2-5.9 HG13 ILE 28 - HA HIS 7 far 0 70 0 - 9.6-11.1 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 97 3.6-5.5 8832/1.8=60...(10) QG1 VAL 76 - HB3 TRP 16 far 15 99 15 - 5.7-7.7 HB2 LEU 15 - HB3 TRP 16 far 0 87 0 - 6.5-7.7 QG2 VAL 103 - HB3 TRP 16 far 0 61 0 - 8.3-12.3 Violated in 7 structures by 0.07 A. Peak 8838 from cnoeabs.peaks (7.29, 3.78, 29.83 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.30: QE PHE 104 + HB3 TRP 16 OK 30 93 35 91 4.3-7.6 2.2/10867=40...(10) QE PHE 79 - HB3 TRP 16 far 0 97 0 - 6.2-9.9 H ASN 20 - HB3 TRP 16 far 0 93 0 - 7.2-10.5 HE3 TRP 80 - HB3 TRP 16 far 0 99 0 - 7.8-12.0 QD PHE 99 - HB3 TRP 16 far 0 99 0 - 7.9-11.5 H PHE 99 - HB3 TRP 16 far 0 68 0 - 8.8-12.6 HH2 TRP 42 - HB3 TRP 16 far 0 96 0 - 9.7-18.6 Violated in 17 structures by 1.18 A. Peak 8839 from cnoeabs.peaks (0.94, 7.68, 119.93 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.94: QG1 VAL 14 + HE3 TRP 16 OK 81 100 85 96 2.6-5.7 8834/4.2=42, 8832/4.2=41...(12) QG1 VAL 76 + HE3 TRP 16 OK 68 100 70 97 3.8-6.3 9915/2.5=90, 8483=27...(10) HB2 LEU 15 - HE3 TRP 16 far 0 98 0 - 6.6-9.0 Violated in 4 structures by 0.13 A. Peak 8840 from cnoeabs.peaks (0.96, 7.44, 121.04 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.97: QG1 VAL 76 + HZ3 TRP 16 OK 86 96 90 100 3.1-6.2 9915=94, 8500/8884=76...(9) QG1 VAL 14 + HZ3 TRP 16 OK 76 99 80 96 3.4-6.7 8839/2.5=44, ~8816=36...(11) HB2 LEU 15 - HZ3 TRP 16 far 0 100 0 - 8.5-11.0 Violated in 4 structures by 0.09 A. Peak 8843 from cnoeabs.peaks (7.32, 1.86, 42.84 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.98: H ASN 20 + HB2 LEU 17 OK 98 98 100 100 2.1-3.8 8115=96, 8541/1.8=76...(9) HE3 TRP 80 - HB2 LEU 17 far 0 90 0 - 6.2-10.9 QE PHE 104 - HB3 LEU 12 far 0 84 0 - 6.8-8.0 QD PHE 99 - HB3 LEU 12 far 0 74 0 - 7.0-8.1 HH2 TRP 16 - HB2 LEU 17 far 0 71 0 - 9.0-10.0 HE22 GLN 81 - HB2 LEU 17 far 0 99 0 - 9.6-16.3 QE PHE 104 - HB2 LEU 17 far 0 98 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8844 from cnoeabs.peaks (7.29, 0.84, 22.53 ppm; 3.35 A): 3 out of 10 assignments used, quality = 0.97: QD PHE 99 + QG2 VAL 102 OK 80 81 100 99 2.0-3.3 2.7/10164=41...(18) H ASN 20 + QD2 LEU 17 OK 74 92 90 90 2.6-5.4 8115/3.1=37...(13) QE PHE 104 + QG2 VAL 102 OK 44 72 65 95 2.7-4.5 2.2/11147=46...(18) H PHE 99 - QG2 VAL 102 far 0 52 0 - 4.3-5.1 QE PHE 79 - QG2 VAL 102 far 0 77 0 - 6.9-8.3 HE3 TRP 80 - QD2 LEU 17 far 0 99 0 - 7.4-11.1 HH2 TRP 42 - QG2 VAL 102 far 0 77 0 - 7.8-13.7 QE PHE 104 - QD2 LEU 17 far 0 92 0 - 9.4-10.7 HH2 TRP 42 - QD2 LEU 17 far 0 96 0 - 9.5-14.7 HZ2 TRP 48 - QG2 VAL 102 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 8845 from cnoeabs.peaks (9.17, 0.84, 22.53 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.70: H LEU 12 + QG2 VAL 102 OK 70 80 100 87 4.9-5.8 8067/3.2=63...(3) H TRP 16 - QD2 LEU 17 poor 20 100 20 - 5.5-7.2 HE1 TRP 80 - QD2 LEU 17 poor 19 77 25 - 5.4-10.6 H TRP 16 - QG2 VAL 102 far 0 84 0 - 8.6-9.8 HE1 TRP 80 - QG2 VAL 102 far 0 58 0 - 9.8-12.8 Violated in 18 structures by 0.37 A. Peak 8847 from cnoeabs.peaks (1.96, 2.74, 41.20 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.91: HB3 GLN 19 + HB3 ASP 18 OK 91 93 100 98 4.8-5.3 1.8/8850=84, 3.0/8542=40...(8) HB3 GLN 19 - HB2 ASP 18 far 0 93 0 - 6.4-6.8 HB3 GLN 89 - HB2 ASP 18 far 0 99 0 - 6.7-12.1 HB3 GLN 89 - HB3 ASP 18 far 0 100 0 - 7.2-11.7 HG13 ILE 90 - HB2 ASP 18 far 0 99 0 - 8.9-14.6 HB ILE 90 - HB2 ASP 18 far 0 84 0 - 10.0-13.8 Violated in 20 structures by 0.21 A. Peak 8848 from cnoeabs.peaks (1.86, 2.74, 41.20 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 17 + HB2 ASP 18 OK 95 100 100 95 4.0-5.0 3.0/8853=71, 3.1/8849=40...(7) HB2 LEU 17 + HB3 ASP 18 OK 90 100 95 95 4.4-5.3 ~8853=47, ~9001=45...(9) HB2 GLU 110 - HB3 ASP 18 far 4 81 5 - 3.5-38.1 HB2 GLU 110 - HB2 ASP 18 far 4 80 5 - 2.2-37.2 HB3 GLU 110 - HB2 ASP 18 far 3 69 5 - 3.0-36.2 HB3 GLU 110 - HB3 ASP 18 far 3 70 5 - 4.6-37.0 HB2 GLN 89 - HB3 ASP 18 far 0 100 0 - 5.9-9.9 HB2 GLN 89 - HB2 ASP 18 far 0 100 0 - 6.1-10.4 Violated in 1 structures by 0.01 A. Peak 8849 from cnoeabs.peaks (0.83, 2.74, 41.20 ppm; 3.93 A): 2 out of 9 assignments used, quality = 0.93: QD2 LEU 17 + HB2 ASP 18 OK 82 99 100 83 3.1-4.2 483/8853=55, 3.1/8848=25...(7) QD2 LEU 17 + HB3 ASP 18 OK 60 99 95 64 3.7-5.3 3.1/8848=24, 489/3.9=20...(7) QD1 LEU 17 - HB2 ASP 18 far 0 100 0 - 4.9-6.2 QD1 LEU 109 - HB2 ASP 18 far 0 99 0 - 4.9-24.1 QD1 LEU 17 - HB3 ASP 18 far 0 100 0 - 5.2-6.6 QD1 LEU 109 - HB3 ASP 18 far 0 100 0 - 6.0-24.9 HG LEU 15 - HB2 ASP 18 far 0 99 0 - 8.0-11.0 HG LEU 15 - HB3 ASP 18 far 0 100 0 - 9.1-12.4 HB2 LYS 84 - HB3 ASP 18 far 0 100 0 - 9.1-12.9 Violated in 1 structures by 0.00 A. Peak 8850 from cnoeabs.peaks (2.27, 2.74, 41.20 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.96: HB2 GLN 19 + HB3 ASP 18 OK 96 99 100 97 4.0-4.8 1.8/8847=73, 3.0/8542=38...(9) HB2 GLN 19 - HB2 ASP 18 far 15 99 15 - 5.3-6.1 HG3 GLN 89 - HB3 ASP 18 far 0 70 0 - 6.8-12.1 HG2 GLN 89 - HB3 ASP 18 far 0 87 0 - 7.0-11.4 HG2 GLN 89 - HB2 ASP 18 far 0 87 0 - 7.1-11.5 HG3 GLN 89 - HB2 ASP 18 far 0 69 0 - 7.6-12.8 Violated in 7 structures by 0.07 A. Peak 8851 from cnoeabs.peaks (1.38, 4.55, 57.10 ppm; 4.66 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 64 + HA ASP 65 OK 100 100 100 100 3.7-4.0 4.6=100 QB ALA 64 - HA ASN 68 far 4 40 10 - 5.5-6.0 HG LEU 17 - HA ASP 18 far 0 95 0 - 5.7-6.7 HD3 LYS 84 - HA ASP 18 far 0 95 0 - 6.2-12.7 HG3 LYS 84 - HA ASP 18 far 0 96 0 - 7.9-12.1 HG LEU 83 - HA ASP 18 far 0 77 0 - 8.6-10.5 HB2 LYS 88 - HA ASP 18 far 0 91 0 - 9.1-12.5 HB3 LYS 52 - HA ASN 68 far 0 34 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (0.86, 4.55, 57.10 ppm; 4.14 A): 2 out of 20 assignments used, quality = 0.92: QD2 LEU 17 + HA ASP 18 OK 73 88 90 92 4.3-5.2 483/8854=41, ~473=27...(11) QG1 VAL 69 + HA ASP 65 OK 72 75 100 95 3.8-4.9 2.1/9800=63, 9801=43...(10) QG1 VAL 69 - HA ASN 68 poor 9 25 35 - 4.9-5.1 QD1 LEU 17 - HA ASP 18 far 0 78 0 - 5.7-6.5 QG2 ILE 67 - HA ASP 65 far 0 59 0 - 6.3-6.6 QG1 VAL 6 - HA ASP 65 far 0 94 0 - 6.5-13.5 QD1 LEU 109 - HA ASP 18 far 0 85 0 - 6.7-22.6 QG2 VAL 6 - HA ASP 65 far 0 88 0 - 6.8-11.2 QG2 VAL 25 - HA ASP 65 far 0 97 0 - 7.0-8.0 QD1 LEU 12 - HA ASN 68 far 0 36 0 - 7.2-7.9 QG2 VAL 25 - HA ASN 68 far 0 36 0 - 7.3-7.5 QG2 VAL 102 - HA ASN 68 far 0 31 0 - 7.6-9.0 QD1 LEU 51 - HA ASP 65 far 0 100 0 - 7.6-11.7 QD1 LEU 51 - HA ASN 68 far 0 40 0 - 7.8-10.4 HB2 LYS 84 - HA ASP 18 far 0 81 0 - 8.0-12.8 HG LEU 15 - HA ASP 18 far 0 85 0 - 8.1-11.1 QG2 ILE 11 - HA ASP 65 far 0 99 0 - 8.1-9.1 QG2 ILE 11 - HA ASN 68 far 0 38 0 - 8.2-9.7 QD1 LEU 12 - HA ASP 65 far 0 96 0 - 8.8-9.8 QG2 VAL 103 - HA ASN 68 far 0 22 0 - 9.8-12.6 Violated in 0 structures by 0.00 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 92 4.1-4.8 9001=52, 8854/3.0=43...(6) HA LEU 17 - HB3 ASP 18 far 0 100 0 - 5.4-5.9 Violated in 20 structures by 0.44 A. Peak 8854 from cnoeabs.peaks (5.05, 4.55, 56.94 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.91: HA LEU 17 + HA ASP 18 OK 91 100 100 91 4.3-4.4 8853/3.0=80, 483/8852=31...(4) HA GLN 27 - HA ASP 65 far 0 75 0 - 8.3-9.0 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 = 0.81: HE21 GLN 19 + HA GLN 19 OK 75 99 90 84 2.9-4.7 5.1=38, 3.5/533=34...(7) HD21 ASN 20 + HA GLN 19 OK 25 99 35 72 4.1-5.9 ~8858=25, ~8857=25...(5) HE3 TRP 16 - HA GLN 19 far 0 61 0 - 7.1-11.9 H LYS 84 - HA GLN 19 far 0 96 0 - 7.2-11.1 Violated in 8 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 = 0.97: HD22 ASN 20 + HB2 GLN 19 OK 97 99 100 98 2.8-5.1 8858/1.8=80, 5.7/6234=52...(7) 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 2.6-5.1 8857/1.8=79, 5.7/531=46...(8) Violated in 2 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 2.6-4.1 9972=96, 3.1/8119=67...(16) 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 3.3-4.5 8500/2.1=96...(10) QG1 VAL 14 + QG1 VAL 21 OK 67 100 95 71 3.7-5.2 8121/2.1=37, ~8120=35...(7) HB2 LEU 15 - QG1 VAL 21 far 0 96 0 - 5.6-7.8 QG2 THR 74 - QG1 VAL 21 far 0 92 0 - 7.6-8.4 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 6 assignments used, quality = 0.93: QB ALA 47 + QG1 VAL 21 OK 90 91 100 99 4.1-5.1 9293=89, 8304/9976=60...(8) HB ILE 77 + QG1 VAL 21 OK 34 98 35 100 4.7-5.6 2.1/8865=77, 3.0/8119=74...(8) HG2 PRO 43 - QG1 VAL 21 far 0 73 0 - 5.9-9.5 QB ALA 45 - QG1 VAL 21 far 0 92 0 - 6.7-8.5 HB3 LEU 51 - QG1 VAL 21 far 0 65 0 - 8.9-11.0 HB2 LEU 109 - QG1 VAL 21 far 0 79 0 - 9.3-23.2 Violated in 1 structures by 0.02 A. Peak 8868 from cnoeabs.peaks (1.58, 0.31, 20.01 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: HG13 ILE 77 + QG1 VAL 21 OK 100 100 100 100 4.2-4.8 1.8/8119=96, 2.1/9976=92...(10) HG3 ARG 44 - QG1 VAL 21 far 0 100 0 - 5.6-10.7 HG2 ARG 44 - QG1 VAL 21 far 0 100 0 - 6.1-9.6 HB3 LEU 83 - QG1 VAL 21 far 0 91 0 - 6.7-9.0 HB3 LYS 13 - QG1 VAL 21 far 0 90 0 - 9.4-10.6 HB3 LEU 109 - QG1 VAL 21 far 0 88 0 - 9.7-23.6 Violated in 4 structures by 0.03 A. Peak 8869 from cnoeabs.peaks (3.15, 0.70, 22.15 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.95: HB3 TRP 42 + QG2 VAL 21 OK 78 98 85 94 4.2-8.4 8117/2.1=75...(5) HB2 TRP 16 + QG2 VAL 21 OK 77 91 90 95 4.5-6.1 3.0/10988=75...(5) HB2 TRP 42 - QG2 VAL 21 far 10 98 10 - 5.4-8.9 HB3 PHE 99 - QG2 VAL 21 far 0 61 0 - 8.6-10.3 Violated in 5 structures by 0.03 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 3.2-4.8 8511/2.1=91...(11) HB3 PHE 40 - QG2 VAL 21 far 0 100 0 - 7.1-8.7 HB3 TRP 48 - QG2 VAL 21 far 0 99 0 - 8.0-9.8 Violated in 1 structures by 0.02 A. Peak 8871 from cnoeabs.peaks (3.79, 0.70, 22.15 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.89: HA TRP 80 + QG2 VAL 21 OK 79 88 90 99 4.5-5.7 11103/2.1=54...(13) HB3 TRP 16 + QG2 VAL 21 OK 47 96 55 90 4.4-6.0 3.0/10988=62...(6) HB2 PHE 79 - QG2 VAL 21 far 0 100 0 - 5.8-8.0 HA ALA 73 - QG2 VAL 21 far 0 95 0 - 6.6-7.4 HB2 SER 105 - QG2 VAL 21 far 0 95 0 - 7.3-13.3 HB3 SER 105 - QG2 VAL 21 far 0 94 0 - 7.3-13.8 HA LYS 84 - QG2 VAL 21 far 0 99 0 - 8.5-10.7 HA ARG 44 - QG2 VAL 21 far 0 85 0 - 9.7-12.0 Violated in 10 structures by 0.10 A. Peak 8872 from cnoeabs.peaks (5.10, 0.31, 20.01 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.97: HA ASN 20 + QG1 VAL 21 OK 97 99 100 98 3.6-4.2 3.6/6267=92...(5) HA ASP 46 - QG1 VAL 21 far 0 73 0 - 6.7-8.7 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 2 assignments used, quality = 0.85: HA LEU 17 + QG2 VAL 21 OK 66 75 100 88 5.4-5.8 3.0/10865=41, ~8841=41...(5) HA ASN 20 + QG2 VAL 21 OK 56 87 100 65 5.2-5.4 8872/2.1=62, 10726/10865=6 Violated in 0 structures by 0.00 A. Peak 8875 from cnoeabs.peaks (7.29, 0.31, 20.01 ppm; 4.44 A): 1 out of 9 assignments used, quality = 0.96: HE3 TRP 80 + QG1 VAL 21 OK 96 98 100 98 2.7-5.3 4.2/11273=52...(11) H ASN 20 - QG1 VAL 21 far 9 90 10 - 5.3-6.1 HH2 TRP 42 - QG1 VAL 21 far 5 98 5 - 2.4-7.3 QE PHE 79 - QG1 VAL 21 far 0 95 0 - 6.3-9.1 QE PHE 104 - QG1 VAL 21 far 0 90 0 - 6.4-8.7 QD PHE 99 - QG1 VAL 21 far 0 98 0 - 7.4-9.1 HE3 TRP 48 - QG1 VAL 21 far 0 95 0 - 9.9-11.6 HE22 GLN 86 - QG1 VAL 21 far 0 95 0 - 9.9-11.4 H PHE 99 - QG1 VAL 21 far 0 73 0 - 10.0-12.5 Violated in 3 structures by 0.08 A. Peak 8876 from cnoeabs.peaks (7.65, 0.31, 20.01 ppm; 5.49 A): 2 out of 5 assignments used, quality = 0.75: HE3 TRP 16 + QG1 VAL 21 OK 64 79 100 81 4.9-6.4 ~8884=68, 8652/11103=16...(4) HD21 ASN 20 + QG1 VAL 21 OK 32 95 60 56 4.5-7.1 4.4/8872=54, 8864/11148=4 QD PHE 79 - QG1 VAL 21 poor 16 68 30 78 5.3-7.6 4.5/10003=44...(6) H LYS 84 - QG1 VAL 21 far 0 100 0 - 7.4-8.5 HE21 GLN 19 - QG1 VAL 21 far 0 92 0 - 8.1-10.3 Violated in 8 structures by 0.03 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 2.8-5.0 10519=92, 10520/2.1=76...(4) H TRP 16 - HB VAL 21 far 0 59 0 - 6.9-8.1 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 = 0.97: H TRP 42 + QG1 VAL 21 OK 97 97 100 100 3.2-5.0 9235=97, 3.8/8117=58...(8) H PHE 41 - QG1 VAL 21 far 0 91 0 - 6.5-7.6 Violated in 1 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 = 0.99: H TRP 80 + QG2 VAL 21 OK 94 100 95 99 4.4-5.5 10001/8500=54...(10) H LEU 15 + QG2 VAL 21 OK 88 97 100 91 3.3-4.1 10804/11149=52...(5) H SER 105 - QG2 VAL 21 far 0 96 0 - 6.9-11.9 H LYS 13 - QG2 VAL 21 far 0 84 0 - 8.2-9.0 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 3.8-5.1 10520=82, 10519/2.1=72...(11) 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 3 assignments used, quality = 0.93: HZ3 TRP 16 + QG2 VAL 21 OK 93 100 100 93 3.0-4.9 9915/8500=78...(8) HZ2 TRP 16 - QG2 VAL 21 far 4 81 5 - 4.8-6.8 HE22 GLN 89 - QG2 VAL 21 far 0 99 0 - 9.0-14.2 Violated in 4 structures by 0.10 A. Peak 8885 from cnoeabs.peaks (7.31, 0.70, 22.15 ppm; 4.67 A): 2 out of 9 assignments used, quality = 0.97: HE3 TRP 80 + QG2 VAL 21 OK 93 100 95 98 3.9-6.0 8875/2.1=71...(9) QE PHE 104 + QG2 VAL 21 OK 49 100 65 76 4.2-6.7 9916/8500=45...(6) H ASN 20 - QG2 VAL 21 far 15 100 15 - 5.4-6.5 QE PHE 79 - QG2 VAL 21 far 5 100 5 - 5.5-8.4 HH2 TRP 42 - QG2 VAL 21 far 4 77 5 - 3.6-9.5 HZ3 TRP 42 - QG2 VAL 21 far 4 77 5 - 5.3-9.4 QD PHE 99 - QG2 VAL 21 far 0 100 0 - 6.5-7.8 HE22 GLN 81 - QG2 VAL 21 far 0 82 0 - 7.5-11.1 HE22 GLN 86 - QG2 VAL 21 far 0 70 0 - 9.6-11.3 Violated in 1 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 4.3-5.2 3.0/8133=76, 8285/2.1=61...(8) H TRP 42 + HA ALA 22 OK 96 98 100 98 3.3-4.6 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 = 0.97: H LEU 15 + QB ALA 22 OK 97 100 100 97 2.9-4.1 4.0/8128=48, 4.0/8127=48...(10) H ALA 24 - QB ALA 22 far 0 90 0 - 5.2-5.6 H SER 105 - QB ALA 22 far 0 70 0 - 6.9-13.2 H TRP 80 - QB ALA 22 far 0 96 0 - 9.5-10.2 Violated in 2 structures by 0.03 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 3.4-4.8 3.0/8132=66...(11) H TRP 42 + QB ALA 22 OK 93 95 100 98 3.7-4.8 9236=61, 3.6/8132=57...(9) Violated in 1 structures by 0.01 A. Peak 8889 from cnoeabs.peaks (7.71, 0.13, 21.17 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.95: H TYR 39 + QB ALA 22 OK 95 100 95 100 5.1-5.8 3.0/9200=81, 4.0/8129=74...(6) HE3 TRP 16 - QB ALA 22 far 0 77 0 - 6.9-8.3 H LEU 51 - QB ALA 22 far 0 96 0 - 8.2-9.5 QD PHE 79 - QB ALA 22 far 0 87 0 - 9.8-11.3 Violated in 20 structures by 0.56 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 3.0-4.6 2.2/8134=92, 4.4/8129=58...(10) HE21 GLN 50 - QB ALA 22 far 0 98 0 - 7.9-11.4 Violated in 2 structures by 0.01 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 3.3-4.8 8135/2.1=77, 3.7/8133=77...(10) H LEU 17 - HA ALA 22 far 0 77 0 - 6.6-7.4 HH2 TRP 80 - HA ALA 22 far 0 96 0 - 8.6-11.7 Violated in 0 structures by 0.00 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 4.2-4.7 8562/3.0=79, 9212/4.0=54...(10) Violated in 0 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (7.29, 0.80, 17.01 ppm; 5.73 A): 4 out of 20 assignments used, quality = 0.97: QE PHE 79 + QG2 ILE 90 OK 75 76 100 99 2.5-5.8 10685/3.2=92...(9) QE PHE 104 + QG2 ILE 23 OK 61 85 95 75 5.1-6.9 9916/10929=29...(5) HZ PHE 79 + QG2 ILE 90 OK 48 50 100 97 2.1-6.1 ~10685=71, ~10509=47...(9) QE PHE 10 + QG2 ILE 28 OK 34 54 95 67 6.4-6.7 6.5/8709=45, 5.6/8716=21...(4) QE PHE 104 - QG2 ILE 90 poor 14 69 20 - 4.7-9.4 HE22 GLN 86 - QG2 ILE 90 far 8 82 10 - 6.4-8.6 QD PHE 99 - QG2 ILE 90 far 8 81 10 - 4.4-10.0 HH2 TRP 42 - QG2 ILE 23 far 5 99 5 - 1.9-8.8 QD PHE 99 - QG2 ILE 23 far 5 96 5 - 6.6-7.4 H PHE 99 - QG2 ILE 90 far 3 63 5 - 5.5-10.4 HE3 TRP 80 - QG2 ILE 23 far 0 96 0 - 6.7-8.7 HH2 TRP 60 - QG2 ILE 28 far 0 67 0 - 7.4-8.5 HE3 TRP 80 - QG2 ILE 90 far 0 81 0 - 7.6-11.8 HZ PHE 10 - QG2 ILE 28 far 0 57 0 - 7.6-8.1 QE PHE 79 - QG2 ILE 23 far 0 92 0 - 8.0-9.8 HE3 TRP 48 - QG2 ILE 23 far 0 97 0 - 8.1-9.2 HE3 TRP 60 - QG2 ILE 28 far 0 85 0 - 8.4-9.3 H ASN 20 - QG2 ILE 23 far 0 85 0 - 9.0-9.7 HZ2 TRP 48 - QG2 ILE 23 far 0 70 0 - 9.0-9.7 H PHE 99 - QG2 ILE 23 far 0 79 0 - 9.0-10.4 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 2.0-2.8 9218=79, 8904/2.1=79...(19) HZ PHE 40 - HG LEU 55 far 0 50 0 - 6.0-7.4 HZ PHE 40 - HG12 ILE 23 far 0 71 0 - 6.1-7.0 QD PHE 40 - HG LEU 55 far 0 80 0 - 7.4-8.5 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 3.4-4.3 8902/1.8=82, 8904/2.1=78...(14) HZ PHE 40 - HG13 ILE 23 far 0 57 0 - 7.6-8.6 Violated in 0 structures by 0.00 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 2.6-3.5 8902/2.1=63, 2.5/8917=59...(23) HZ PHE 40 - QD1 ILE 23 far 0 85 0 - 5.9-7.0 HH2 TRP 48 - QD1 ILE 23 far 0 61 0 - 8.0-8.6 Violated in 0 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 4.1-4.4 9212/1.8=85, 8281=81...(10) Violated in 0 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 2.8-3.8 9212=98, 8905/1.8=80...(14) 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 = 1.00: H LEU 51 + QD1 ILE 23 OK 100 100 100 100 3.3-4.8 4.0/9398=62...(10) H TYR 39 - QD1 ILE 23 far 0 92 0 - 7.7-8.6 H VAL 69 - QD1 ILE 23 far 0 99 0 - 8.4-9.3 H VAL 69 - QD1 ILE 11 far 0 94 0 - 8.5-9.6 HE3 TRP 16 - QD1 ILE 23 far 0 99 0 - 8.9-11.4 QD PHE 79 - QD1 ILE 23 far 0 100 0 - 9.0-10.2 Violated in 1 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 = 0.96: H VAL 29 + QD1 ILE 11 OK 93 100 95 98 4.8-5.4 8181/11213=55...(8) H PHE 10 + QD1 ILE 11 OK 39 87 45 100 5.2-5.8 8042/2.1=80, 8737/167=61...(15) HE3 TRP 42 - QD1 ILE 23 poor 16 62 25 - 4.2-6.7 H LEU 70 - QD1 ILE 23 far 0 79 0 - 6.8-7.7 H PHE 79 - QD1 ILE 23 far 0 55 0 - 7.9-9.0 Violated in 20 structures by 0.17 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, 8911/3.2=85...(8) HA TRP 42 - HG12 ILE 23 far 0 100 0 - 7.7-8.9 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 3.5-4.0 6281/635=84, 8911/624=83...(9) HA TRP 42 - HG13 ILE 23 far 0 99 0 - 6.4-8.1 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 = 0.97: HA ALA 22 + QG2 ILE 23 OK 97 100 100 97 3.4-3.7 6281/6285=59, 5.0/620=47...(9) HA TRP 42 - QG2 ILE 23 far 0 99 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 8912 from cnoeabs.peaks (3.81, 0.80, 17.01 ppm; 3.70 A): 1 out of 13 assignments used, quality = 0.99: HA ALA 73 + QG2 ILE 23 OK 99 100 100 99 3.3-3.8 2.1/8931=85, 8919/646=56...(14) HA3 GLY 32 - QG2 ILE 28 far 10 66 15 - 4.2-5.9 HB3 TRP 16 - QG2 ILE 90 far 3 66 5 - 4.0-9.8 HA TRP 80 - QG2 ILE 90 far 0 55 0 - 5.8-7.9 HA LYS 98 - QG2 ILE 90 far 0 87 0 - 5.9-9.5 HB2 PHE 79 - QG2 ILE 90 far 0 80 0 - 6.4-9.8 HA3 GLY 97 - QG2 ILE 90 far 0 50 0 - 6.9-9.4 HB2 PHE 79 - QG2 ILE 23 far 0 96 0 - 6.9-9.0 HA TRP 80 - QG2 ILE 23 far 0 70 0 - 7.3-8.4 HB3 TRP 16 - QG2 ILE 23 far 0 82 0 - 7.3-9.1 HA LYS 84 - QG2 ILE 90 far 0 88 0 - 7.7-10.3 HB2 SER 105 - QG2 ILE 23 far 0 100 0 - 7.8-13.7 HB3 SER 105 - QG2 ILE 23 far 0 100 0 - 8.4-14.5 Violated in 6 structures by 0.02 A. Peak 8913 from cnoeabs.peaks (3.42, 0.80, 17.01 ppm; 4.62 A): 3 out of 5 assignments used, quality = 0.97: HA ILE 77 + QG2 ILE 23 OK 88 91 100 97 3.6-4.4 8870/11149=63...(8) HB3 PHE 40 + QG2 ILE 23 OK 54 90 60 100 4.5-6.7 8914/3.2=58, ~8917=44...(17) HB3 TRP 48 + QG2 ILE 23 OK 41 85 50 96 4.8-6.0 4.0/11154=60...(7) HA GLN 49 - QG2 ILE 23 far 0 59 0 - 8.4-9.6 HA ILE 77 - QG2 ILE 90 far 0 75 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 8914 from cnoeabs.peaks (3.41, 1.72, 25.35 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.97: HB3 PHE 40 + HG12 ILE 23 OK 97 97 100 100 2.0-5.1 1.8/8915=85, 2.5/8902=80...(17) HB3 TRP 48 - HG12 ILE 23 far 0 95 0 - 5.8-6.6 HA ILE 77 - HG12 ILE 23 far 0 98 0 - 7.5-8.3 HB3 PHE 40 - HG LEU 55 far 0 74 0 - 9.8-11.5 Violated in 1 structures by 0.01 A. Peak 8915 from cnoeabs.peaks (2.67, 1.72, 25.35 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.98: HB2 PHE 40 + HG12 ILE 23 OK 98 99 100 100 2.8-4.6 2.5/8902=74, 1.8/8914=73...(16) HB3 PHE 10 - HG LEU 55 far 0 74 0 - 6.2-7.2 HB3 ASP 65 - HG LEU 55 far 0 67 0 - 8.0-9.4 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 4 assignments used, quality = 0.97: HB2 PHE 40 + HG13 ILE 23 OK 96 96 100 100 3.3-5.0 8915/1.8=90, 2.5/8903=82...(16) HB2 ASN 87 + HG2 LYS 88 OK 22 41 80 68 4.7-7.2 3383/4.9=64, ~10062=11 HB2 ASP 82 - HG2 LYS 88 far 5 45 10 - 5.2-9.5 HE2 LYS 84 - HG2 LYS 88 far 0 39 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 8917 from cnoeabs.peaks (2.65, 0.75, 13.70 ppm; 4.51 A): 1 out of 6 assignments used, quality = 0.99: HB2 PHE 40 + QD1 ILE 23 OK 99 99 100 100 3.5-4.9 2.5/8904=77...(16) HB3 PHE 10 - QD1 ILE 11 far 0 95 0 - 5.5-5.8 HG3 GLN 72 - QD1 ILE 23 far 0 91 0 - 6.6-8.7 HB3 GLN 81 - QD1 ILE 23 far 0 85 0 - 8.8-11.8 HG3 GLN 72 - QD1 ILE 11 far 0 83 0 - 8.8-10.4 HB3 PHE 10 - QD1 ILE 23 far 0 100 0 - 9.4-10.3 Violated in 9 structures by 0.09 A. Peak 8918 from cnoeabs.peaks (3.40, 0.75, 13.70 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.99: HB3 TRP 48 + QD1 ILE 23 OK 97 98 100 99 2.9-3.8 3.0/9318=69...(11) HB3 PHE 40 + QD1 ILE 23 OK 69 99 70 100 2.9-5.4 2.5/8904=64, 1.8/8917=63...(20) HA ILE 77 - QD1 ILE 23 far 0 99 0 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 8919 from cnoeabs.peaks (3.81, 0.75, 13.70 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 73 + QD1 ILE 23 OK 100 100 100 100 3.5-4.5 10495=96, 8912/646=75...(12) HB2 SER 105 - QD1 ILE 11 far 0 95 0 - 5.7-11.5 HA3 GLY 32 - QD1 ILE 11 far 0 71 0 - 6.4-7.4 HB3 SER 105 - QD1 ILE 11 far 0 94 0 - 6.7-11.7 HB2 PHE 79 - QD1 ILE 23 far 0 96 0 - 8.8-10.9 HA TRP 80 - QD1 ILE 23 far 0 70 0 - 9.6-10.9 Violated in 6 structures by 0.06 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): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 14 + HA ILE 23 OK 100 100 100 100 2.0-3.6 8084=99, 2.1/8814=70...(13) QD2 LEU 51 - HA ILE 23 far 4 88 5 - 4.9-6.4 HG12 ILE 77 - HA ILE 23 far 0 100 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 8926 from cnoeabs.peaks (0.13, 5.50, 58.37 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + HA ILE 23 OK 100 100 100 100 3.8-4.0 4.9=100 QD1 LEU 15 - HA ILE 23 far 15 98 15 - 5.4-6.7 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 3.7-3.8 2.9/6292=98, 2.1/8956=83...(12) QG1 VAL 102 + HA ILE 23 OK 88 94 100 94 4.8-5.8 8527/8084=77...(4) 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 99 99 100 100 3.0-3.7 8931/2.1=87, 8057/617=54...(13) HG LEU 12 + HB ILE 23 OK 95 100 100 95 3.6-4.5 2.1/8777=55...(11) HG13 ILE 77 + HB ILE 23 OK 37 59 65 95 4.4-5.3 ~8546=38, ~8140=30...(14) 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 4.0-4.7 8777=78, 2.1/10289=47...(10) QD1 ILE 77 + HB ILE 23 OK 68 70 100 98 3.5-4.6 8546/645=72, 8513/629=34...(12) Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (1.52, 0.80, 17.01 ppm; 2.93 A): 1 out of 10 assignments used, quality = 0.93: QB ALA 73 + QG2 ILE 23 OK 93 100 100 93 2.9-3.5 8492=44, 8057/625=43...(13) HD2 LYS 88 - QG2 ILE 90 far 4 88 5 - 3.2-7.2 HD3 LYS 88 - QG2 ILE 90 far 4 88 5 - 3.5-8.2 HG LEU 12 - QG2 ILE 23 far 0 100 0 - 4.0-4.7 HB3 LEU 83 - QG2 ILE 90 far 0 53 0 - 5.0-7.1 HB3 LEU 51 - QG2 ILE 23 far 0 61 0 - 5.3-7.7 HB3 LYS 84 - QG2 ILE 90 far 0 87 0 - 9.6-11.5 HG LEU 109 - QG2 ILE 28 far 0 86 0 - 9.6-26.9 HB3 LEU 109 - QG2 ILE 28 far 0 59 0 - 9.7-28.1 HG LEU 109 - QG2 ILE 23 far 0 98 0 - 9.8-19.4 Violated in 19 structures by 0.24 A. Peak 8932 from cnoeabs.peaks (0.47, 1.72, 25.35 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.87: QD2 LEU 51 + HG12 ILE 23 OK 87 100 90 97 3.6-4.7 8144/2.1=53, 8324=38...(17) QD2 LEU 51 - HG LEU 55 far 4 79 5 - 4.3-5.3 QG2 VAL 14 - HG12 ILE 23 far 0 79 0 - 4.7-6.0 HG12 ILE 77 - HG12 ILE 23 far 0 82 0 - 5.1-6.0 HB2 LYS 52 - HG LEU 55 far 0 80 0 - 5.4-6.4 QD2 LEU 15 - HG12 ILE 23 far 0 73 0 - 7.4-9.6 HB2 LYS 52 - HG12 ILE 23 far 0 100 0 - 8.3-11.5 Violated in 20 structures by 0.49 A. Peak 8933 from cnoeabs.peaks (0.59, 1.23, 25.35 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 77 + HG13 ILE 23 OK 99 99 100 100 2.6-4.1 8546/2.1=98...(12) QD2 LEU 83 + HG2 LYS 88 OK 28 28 100 100 3.3-4.5 10565/3.0=64...(24) QD1 LEU 83 - HG2 LYS 88 poor 17 44 40 - 4.8-6.1 QD2 LEU 12 - HG13 ILE 23 far 0 70 0 - 6.2-6.9 HB2 PRO 43 - HG13 ILE 23 far 0 99 0 - 9.3-12.0 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 = 0.98: QD2 LEU 70 + QD1 ILE 23 OK 98 99 100 99 3.9-5.1 9410/8144=53...(12) QD2 LEU 70 - QD1 ILE 11 far 0 93 0 - 9.5-10.6 Violated in 10 structures by 0.15 A. Peak 8936 from cnoeabs.peaks (-0.33, 0.75, 13.70 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 77 + QD1 ILE 23 OK 99 100 100 99 3.9-4.6 3.2/8546=87, ~8513=34...(16) Violated in 3 structures by 0.02 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 4.5-5.2 8266/6303=76...(11) QG1 VAL 25 + HA ALA 24 OK 84 85 100 98 5.3-5.4 4.0/6303=71...(12) HB3 GLN 50 - HA ALA 24 far 0 77 0 - 6.1-9.5 Violated in 4 structures by 0.00 A. Peak 8942 from cnoeabs.peaks (1.14, 5.11, 60.23 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.85: HG2 LYS 13 + HA VAL 25 OK 65 99 85 77 3.4-6.1 4.9/10800=40...(5) HG3 LYS 13 + HA VAL 25 OK 58 99 80 74 3.1-6.5 4.9/10800=40...(5) HG LEU 51 - HA VAL 25 far 8 82 10 - 4.6-7.4 HB2 LEU 51 - HA VAL 25 far 0 70 0 - 5.6-7.9 QD1 LEU 36 - HA VAL 25 far 0 98 0 - 7.0-7.7 HB VAL 14 - HA VAL 25 far 0 96 0 - 8.3-9.3 HG3 ARG 66 - HA VAL 25 far 0 100 0 - 9.3-12.1 Violated in 5 structures by 0.07 A. Peak 8943 from cnoeabs.peaks (0.45, 1.71, 35.27 ppm; 5.08 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 55 + HB VAL 25 OK 95 95 100 100 3.3-4.2 2.1/8150=92, ~8947=57...(19) QD2 LEU 51 + HB VAL 25 OK 78 79 100 99 3.1-4.2 10911/2.1=78, 2.1/668=47...(14) QD1 LEU 70 - HB VAL 25 far 0 84 0 - 6.9-8.2 HB2 LYS 52 - HB VAL 25 far 0 85 0 - 7.9-9.8 HG3 LYS 98 - HB3 LYS 88 far 0 72 0 - 8.9-12.6 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 10 assignments used, quality = 0.58: HG LEU 36 + QG1 VAL 25 OK 58 61 100 95 3.3-3.9 2.1/8247=45, 2.1/8946=37...(15) HG LEU 12 - QG1 VAL 14 far 0 51 0 - 4.9-5.7 QB ALA 73 - QG1 VAL 14 far 0 50 0 - 5.4-6.6 QB ALA 73 - QG1 VAL 25 far 0 100 0 - 5.7-6.5 HG LEU 12 - QG1 VAL 25 far 0 100 0 - 5.9-6.5 HB3 LYS 58 - QG1 VAL 25 far 0 85 0 - 7.1-8.2 HB3 LEU 83 - QG1 VAL 14 far 0 34 0 - 8.3-10.5 HB3 LEU 109 - QG1 VAL 25 far 0 82 0 - 8.5-23.8 HG LEU 109 - QG1 VAL 14 far 0 49 0 - 9.4-17.1 HB3 LEU 109 - QG1 VAL 14 far 0 36 0 - 9.5-17.9 Violated in 8 structures by 0.05 A. Peak 8945 from cnoeabs.peaks (1.43, 0.97, 22.57 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.81: HB2 LEU 36 + QG1 VAL 25 OK 70 71 100 97 3.1-4.2 3.0/8944=58, 1.8/8245=41...(17) HG13 ILE 11 + QG1 VAL 25 OK 37 100 50 75 4.2-5.2 6091/8756=47...(8) HG LEU 70 - QG1 VAL 25 far 0 100 0 - 5.3-6.7 QB ALA 47 - QG1 VAL 14 far 0 50 0 - 5.9-7.2 HB ILE 77 - QG1 VAL 14 far 0 27 0 - 6.7-7.7 QB ALA 57 - QG1 VAL 25 far 0 96 0 - 7.6-8.3 HB3 LYS 52 - QG1 VAL 25 far 0 77 0 - 7.6-9.1 QB ALA 47 - QG1 VAL 25 far 0 100 0 - 8.0-8.9 HB2 LYS 88 - QG1 VAL 14 far 0 29 0 - 9.9-11.9 Violated in 4 structures by 0.03 A. Peak 8946 from cnoeabs.peaks (1.15, 0.97, 22.57 ppm; 3.32 A): 2 out of 15 assignments used, quality = 0.58: HB VAL 14 + QG1 VAL 14 OK 36 36 100 100 2.1-2.1 2.1=100 QD1 LEU 36 + QG1 VAL 25 OK 34 100 35 98 3.9-4.7 2.1/8944=57, 2.1/8247=41...(17) HG LEU 51 - QG1 VAL 25 far 6 61 10 - 4.1-5.7 HB2 LEU 12 - QG1 VAL 25 far 0 73 0 - 4.5-4.9 HG3 LYS 13 - QG1 VAL 25 far 0 100 0 - 4.9-7.7 HG2 LYS 13 - QG1 VAL 25 far 0 100 0 - 5.1-7.4 HG3 ARG 66 - QG1 VAL 25 far 0 95 0 - 5.6-7.9 HB2 LYS 98 - QG1 VAL 14 far 0 50 0 - 6.6-8.8 HG3 LYS 13 - QG1 VAL 14 far 0 51 0 - 7.0-8.1 HG2 LYS 13 - QG1 VAL 14 far 0 51 0 - 7.1-7.7 HB2 LEU 12 - QG1 VAL 14 far 0 31 0 - 7.3-8.1 HD3 LYS 98 - QG1 VAL 14 far 0 28 0 - 7.3-10.2 HG LEU 51 - QG1 VAL 14 far 0 25 0 - 9.2-11.3 HD3 LYS 52 - QG1 VAL 25 far 0 99 0 - 9.4-10.1 HB VAL 14 - QG1 VAL 25 far 0 84 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8947 from cnoeabs.peaks (0.33, 0.97, 22.57 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 55 + QG1 VAL 25 OK 99 100 100 99 1.9-2.6 8150/2.1=53, 8071/2.1=37...(20) QG2 VAL 76 + QG1 VAL 14 OK 29 30 100 97 2.8-3.8 9955/2.1=57, ~10930=45...(16) QG1 VAL 21 - QG1 VAL 14 poor 19 43 45 - 3.7-5.2 QG2 ILE 61 - QG1 VAL 25 far 0 99 0 - 4.6-5.7 HB2 LYS 58 - QG1 VAL 25 far 0 87 0 - 7.3-8.8 QG2 VAL 76 - QG1 VAL 25 far 0 71 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8948 from cnoeabs.peaks (0.46, 0.97, 22.57 ppm; 3.92 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 51 + QG1 VAL 25 OK 94 95 100 100 3.5-4.6 10911=94, 2.1/680=41...(12) QD1 LEU 55 + QG1 VAL 25 OK 77 79 100 97 1.9-3.0 2.1/8947=59, ~8150=40...(18) QD2 LEU 15 - QG1 VAL 14 poor 19 43 45 - 4.4-5.3 HG12 ILE 77 - QG1 VAL 14 far 0 23 0 - 5.0-6.5 QD1 LEU 70 - QG1 VAL 25 far 0 61 0 - 5.8-6.9 QD2 LEU 51 - QG1 VAL 14 far 0 44 0 - 6.6-7.8 HG3 LYS 98 - QG1 VAL 14 far 0 45 0 - 6.8-10.1 HB2 LYS 52 - QG1 VAL 25 far 0 98 0 - 7.6-9.0 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 4.3-5.4 8351/8947=58...(9) QD1 LEU 15 + QG1 VAL 14 OK 35 44 100 80 4.6-5.7 3.1/382=33, 4.0/366=31...(9) QB ALA 22 + QG1 VAL 14 OK 33 36 100 90 4.2-5.2 8887/4.2=60, 4.9/8961=50...(6) QB ALA 22 - QG1 VAL 25 far 0 84 0 - 9.3-9.5 QD1 LEU 15 - QG1 VAL 25 far 0 95 0 - 9.8-11.3 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 2.3-2.7 8044=82, 1.8/8154=78...(12) HG3 GLN 72 - QG1 VAL 25 far 0 90 0 - 6.5-8.5 HB3 ASP 65 - QG1 VAL 25 far 0 100 0 - 7.1-8.2 HB2 PHE 40 - QG1 VAL 14 far 0 49 0 - 7.7-10.2 HG3 GLN 72 - QG1 VAL 14 far 0 40 0 - 8.7-10.4 HB3 GLN 81 - QG1 VAL 14 far 0 36 0 - 8.9-11.0 HB2 PHE 40 - QG1 VAL 25 far 0 100 0 - 9.0-10.0 HB2 ASP 82 - QG1 VAL 14 far 0 39 0 - 9.8-10.8 Violated in 0 structures by 0.00 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, ~8993=45...(8) HB3 ASP 26 + QG1 VAL 25 OK 90 93 100 97 4.3-5.1 4.0/6315=78, ~8993=45...(8) HG2 GLN 72 - QG1 VAL 25 far 0 98 0 - 6.0-7.2 HB2 GLU 75 - QG1 VAL 14 far 0 26 0 - 6.8-8.0 HB3 GLN 72 - QG1 VAL 25 far 0 79 0 - 6.9-9.3 HB3 GLN 72 - QG1 VAL 14 far 0 34 0 - 7.4-9.4 HG2 GLN 72 - QG1 VAL 14 far 0 47 0 - 7.6-9.8 HB3 GLU 75 - QG1 VAL 14 far 0 27 0 - 7.9-9.0 HG3 GLU 101 - QG1 VAL 14 far 0 38 0 - 9.2-10.3 HB3 ASP 26 - QG1 VAL 14 far 0 43 0 - 9.6-11.8 HB2 ASP 26 - QG1 VAL 14 far 0 46 0 - 9.9-11.6 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 14 assignments used, quality = 1.00: HB3 GLN 27 + QG1 VAL 25 OK 89 99 100 90 4.3-5.2 11168=27, 10179/8968=24...(12) HB2 GLN 27 + QG1 VAL 25 OK 89 100 100 89 4.1-4.8 11168=27, 8167/8968=23...(11) HB VAL 69 + QG1 VAL 25 OK 84 100 100 84 2.8-3.7 11168=35, 11167/2.1=24...(9) HB2 GLU 54 + QG1 VAL 25 OK 57 98 95 62 4.5-5.6 8340=21, 1630/9988=16...(8) HB ILE 90 - QG1 VAL 14 far 0 43 0 - 5.9-11.1 HG13 ILE 90 - QG1 VAL 14 far 0 45 0 - 6.6-11.7 HB2 GLN 72 - QG1 VAL 25 far 0 88 0 - 6.7-9.0 HB2 GLN 72 - QG1 VAL 14 far 0 39 0 - 7.1-8.0 HB3 LEU 70 - QG1 VAL 25 far 0 92 0 - 7.2-8.4 HB2 GLU 94 - QG1 VAL 14 far 0 48 0 - 8.3-11.1 HB3 GLU 101 - QG1 VAL 14 far 0 40 0 - 8.5-9.5 HB3 GLU 101 - QG1 VAL 25 far 0 90 0 - 8.7-10.2 HB VAL 69 - QG1 VAL 14 far 0 50 0 - 9.3-10.6 HB3 GLN 89 - QG1 VAL 14 far 0 45 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 8953 from cnoeabs.peaks (3.82, 0.97, 22.57 ppm; 4.59 A): 0 out of 10 assignments used, quality = 0.00: HA ALA 73 - QG1 VAL 14 far 7 48 15 - 5.2-6.4 HB2 SER 105 - QG1 VAL 14 far 0 48 0 - 5.6-9.5 HB2 PHE 79 - QG1 VAL 14 far 0 30 0 - 5.8-8.4 HB3 SER 105 - QG1 VAL 14 far 0 48 0 - 5.9-10.1 HA ALA 73 - QG1 VAL 25 far 0 99 0 - 8.0-8.8 HA GLN 81 - QG1 VAL 14 far 0 24 0 - 8.5-9.8 HA LYS 98 - QG1 VAL 14 far 0 48 0 - 8.5-10.2 HD3 PRO 43 - QG1 VAL 14 far 0 24 0 - 8.6-11.8 HB3 SER 107 - QG1 VAL 14 far 0 36 0 - 9.1-16.3 HB2 SER 105 - QG1 VAL 25 far 0 99 0 - 9.9-15.3 Violated in 19 structures by 0.47 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 3.2-3.7 9199/2.1=94...(5) HA ILE 11 - HA ALA 24 far 0 79 0 - 9.5-9.6 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 = 0.80: HG1 THR 37 + HA ALA 24 OK 80 92 100 87 2.7-4.1 8959/6303=55...(8) HA VAL 14 - HA ALA 24 far 0 94 0 - 5.9-6.8 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 4.5-4.6 6292/3.0=95, 10772=55...(15) 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 2.6-4.0 8955/2.1=84...(10) HA VAL 14 + QB ALA 24 OK 89 99 100 90 4.3-5.2 10317/2.9=70...(8) 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 = 1.00: HA PHE 10 + QG1 VAL 25 OK 97 99 100 98 3.9-4.3 6081/8756=57...(14) HA ASP 26 + QG1 VAL 25 OK 93 95 100 98 3.4-3.6 3.0/6315=59, 8993/2.1=34...(21) HG1 THR 37 + QG1 VAL 25 OK 29 73 90 43 3.0-5.0 4.7/6456=13, ~669=11...(7) HA VAL 14 + QG1 VAL 14 OK 29 29 100 100 2.4-2.7 3.2=100 HA VAL 14 - QG1 VAL 25 far 0 70 0 - 8.7-9.3 HG1 THR 37 - QG1 VAL 14 far 0 31 0 - 9.6-11.0 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 3.1-4.7 8925/2.1=87, 8829/4.2=50...(13) HA ILE 23 - QG1 VAL 25 far 0 100 0 - 8.2-8.4 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 = 0.99: HA LEU 12 + QG1 VAL 25 OK 97 98 100 100 3.7-4.1 10292/678=73...(12) HA LEU 36 + QG1 VAL 25 OK 65 95 70 98 4.9-5.7 3.7/8944=68, 3.0/8945=50...(7) 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 - 6.7-10.1 HA LEU 12 - QG1 VAL 14 far 0 47 0 - 7.2-7.8 HA ILE 90 - QG1 VAL 14 far 0 44 0 - 7.7-11.3 HA ASN 108 - QG1 VAL 14 far 0 49 0 - 9.3-16.4 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 = 0.97: QD PHE 40 + HA ALA 24 OK 88 92 100 96 2.9-3.7 6488/8973=49, 9224=46...(15) HZ PHE 40 + HA ALA 24 OK 72 96 100 75 4.3-5.3 3.8/9224=29, 8.2/8973=18...(10) Violated in 0 structures by 0.00 A. Peak 8967 from cnoeabs.peaks (7.26, 0.97, 22.57 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.99: QE PHE 10 + QG1 VAL 25 OK 99 99 100 100 4.3-4.9 2.2/8968=88, 4.4/8154=54...(13) HH2 TRP 42 - QG1 VAL 14 far 2 43 5 - 4.4-12.2 HH2 TRP 60 - QG1 VAL 25 far 0 100 0 - 5.4-6.1 H PHE 99 - QG1 VAL 14 far 0 51 0 - 6.2-7.8 HZ3 TRP 60 - QG1 VAL 25 far 0 61 0 - 6.3-7.1 HZ PHE 79 - QG1 VAL 14 far 0 49 0 - 7.6-9.7 Violated in 20 structures by 0.39 A. Peak 8968 from cnoeabs.peaks (7.04, 0.97, 22.57 ppm; 3.36 A): 1 out of 8 assignments used, quality = 0.99: QD PHE 10 + QG1 VAL 25 OK 99 100 100 99 2.7-3.2 2.5/8154=61, 2.5/8950=57...(20) QE PHE 99 - QG1 VAL 14 far 5 50 10 - 3.9-6.2 HD21 ASN 68 - QG1 VAL 25 far 0 99 0 - 5.1-5.8 QE PHE 40 - QG1 VAL 25 far 0 90 0 - 5.1-5.8 HE22 GLN 72 - QG1 VAL 25 far 0 95 0 - 7.1-9.8 H LYS 58 - QG1 VAL 25 far 0 71 0 - 7.8-8.6 QE PHE 40 - QG1 VAL 14 far 0 40 0 - 8.5-10.0 HE22 GLN 72 - QG1 VAL 14 far 0 44 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 8969 from cnoeabs.peaks (7.84, 0.85, 24.01 ppm; 4.80 A): 2 out of 10 assignments used, quality = 0.82: H THR 37 + QG2 VAL 25 OK 61 90 70 98 5.2-5.9 8970/2.1=73, 8971/4.0=59...(6) H THR 37 + QD1 LEU 51 OK 54 68 80 99 5.1-6.5 9195=85, 3.9/9193=55...(8) H ALA 47 - QD1 LEU 51 far 4 74 5 - 5.4-8.8 H ARG 66 - QD1 LEU 51 far 0 80 0 - 6.5-10.6 H ARG 66 - QG2 VAL 25 far 0 99 0 - 6.8-7.5 H THR 37 - QD1 LEU 12 far 0 86 0 - 7.2-8.1 HE22 GLN 49 - QD1 LEU 51 far 0 81 0 - 7.7-9.1 H ALA 47 - QD1 LEU 12 far 0 92 0 - 8.1-9.0 H ARG 66 - QD1 LEU 12 far 0 97 0 - 8.9-9.9 H ALA 47 - QG2 VAL 25 far 0 95 0 - 9.4-10.0 Violated in 15 structures by 0.12 A. Peak 8970 from cnoeabs.peaks (7.83, 1.71, 35.27 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.95: H THR 37 + HB VAL 25 OK 95 97 100 98 3.9-4.9 8267/6306=72...(7) H ARG 66 - HB VAL 25 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 8972 from cnoeabs.peaks (6.36, 0.20, 23.38 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.59: QE TYR 39 + QB ALA 24 OK 59 99 60 100 2.9-6.4 2.2/8147=88, 10747=64...(11) HE21 GLN 50 - QB ALA 24 far 0 98 0 - 8.0-10.7 Violated in 8 structures by 0.43 A. Peak 8973 from cnoeabs.peaks (9.06, 4.25, 50.30 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + HA ALA 24 OK 100 100 100 100 3.6-4.4 8279/2.1=95, 9221=78...(12) 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 99 3.9-4.7 4.7/6315=56...(15) H LEU 12 + QG1 VAL 25 OK 92 99 95 98 4.9-5.4 225/2.1=59, 4.7/8756=54...(10) H TRP 16 + QG1 VAL 14 OK 49 50 100 97 3.2-4.2 2.9/8833=67, 6159=43...(12) HE1 TRP 80 - QG1 VAL 14 far 0 32 0 - 6.2-8.2 H LEU 12 - QG1 VAL 14 far 0 48 0 - 8.0-8.6 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 6 assignments used, quality = 0.95: H LYS 13 + QG1 VAL 25 OK 88 90 100 99 4.7-5.2 8805=69, 8976/6315=65...(8) H LEU 15 + QG1 VAL 14 OK 43 43 100 100 2.2-2.8 4.2=100 H SER 105 + QG1 VAL 14 OK 22 48 65 70 4.2-8.0 10248/4.0=41...(7) H TRP 80 - QG1 VAL 14 far 0 49 0 - 5.4-6.6 H LYS 13 - QG1 VAL 14 far 0 40 0 - 6.2-6.7 H GLU 101 - QG1 VAL 14 far 0 41 0 - 8.3-9.5 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 2.9-4.0 9179=95, 6447/8547=65...(13) 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 = 0.92: HB THR 33 + HB3 ASP 26 OK 89 99 90 100 3.3-6.0 8217=99, 2.1/8218=87...(8) HB THR 33 + HB2 ASP 26 OK 30 99 30 100 3.8-5.7 8217/1.8=92, ~8218=57...(8) Violated in 5 structures by 0.06 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 2.2-4.5 ~11205=64, ~8050=61...(27) HB ILE 11 + HB2 ASP 26 OK 94 94 100 100 2.0-3.6 2.1/11205=87, 8049=46...(27) HB3 LYS 13 - HB3 ASP 26 far 5 97 5 - 5.1-7.9 HB3 LYS 13 - HB2 ASP 26 far 0 96 0 - 5.8-7.4 HB ILE 28 - HB2 ASP 26 far 0 99 0 - 6.7-7.8 HB ILE 28 - HB3 ASP 26 far 0 100 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (1.42, 2.33, 43.62 ppm; 4.48 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 11 + HB3 ASP 26 OK 100 100 100 100 2.3-3.9 9106/8218=74, ~11205=53...(27) HG13 ILE 11 + HB2 ASP 26 OK 100 100 100 100 2.0-3.7 166/11205=78...(27) HB2 LEU 36 + HB3 ASP 26 OK 33 68 55 88 4.6-6.6 9140/4.4=32, ~11275=28...(9) HB2 LEU 36 - HB2 ASP 26 far 0 67 0 - 5.4-6.9 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 94 99 95 100 3.4-5.2 8218=99, 2.1/8217=84...(9) HG12 ILE 11 + HB2 ASP 26 OK 87 87 100 100 2.0-4.3 3.2/11205=60, 8051=36...(25) HG12 ILE 11 + HB3 ASP 26 OK 84 88 95 100 2.3-4.7 8051=38, 2.1/8052=37...(25) QG2 THR 33 + HB2 ASP 26 OK 74 99 75 99 3.7-4.9 8218/1.8=88, ~8217=54...(9) QG2 THR 37 - HB2 ASP 26 far 0 80 0 - 6.3-7.5 QG2 THR 37 - HB3 ASP 26 far 0 81 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 8988 from cnoeabs.peaks (0.84, 2.33, 43.62 ppm; 3.92 A): 2 out of 16 assignments used, quality = 0.99: QG2 ILE 11 + HB2 ASP 26 OK 96 96 100 100 3.6-4.5 11205=92, 2.1/8049=40...(24) QG2 ILE 11 + HB3 ASP 26 OK 73 97 75 100 3.7-5.2 11205/1.8=87...(22) QG1 VAL 103 - HB3 ASP 26 far 7 70 10 - 4.5-6.7 QG1 VAL 103 - HB2 ASP 26 lone 5 69 45 17 3.4-6.5 8799/8791=4, 8538/8790=4...(5) QG2 VAL 25 - HB2 ASP 26 far 0 98 0 - 5.4-6.5 QG2 VAL 25 - HB3 ASP 26 far 0 99 0 - 5.5-6.6 QD1 LEU 12 - HB2 ASP 26 far 0 99 0 - 6.6-8.2 QD1 LEU 12 - HB3 ASP 26 far 0 99 0 - 6.7-8.4 QD1 LEU 51 - HB2 ASP 26 far 0 91 0 - 7.2-8.7 QD1 LEU 109 - HB3 ASP 26 far 0 100 0 - 7.2-23.1 QD1 LEU 51 - HB3 ASP 26 far 0 92 0 - 7.3-9.7 QD1 LEU 109 - HB2 ASP 26 far 0 100 0 - 7.5-22.5 QG2 VAL 102 - HB2 ASP 26 far 0 100 0 - 8.6-10.7 QG2 VAL 102 - HB3 ASP 26 far 0 100 0 - 8.9-10.7 QG2 ILE 23 - HB3 ASP 26 far 0 70 0 - 9.5-11.4 QG2 ILE 23 - HB2 ASP 26 far 0 69 0 - 9.6-11.3 Violated in 2 structures by 0.01 A. Peak 8989 from cnoeabs.peaks (0.76, 2.33, 43.62 ppm; 4.40 A): 2 out of 18 assignments used, quality = 1.00: QD1 ILE 11 + HB3 ASP 26 OK 100 100 100 100 1.9-3.4 ~11205=55, 8213/8217=54...(32) QD1 ILE 11 + HB2 ASP 26 OK 100 100 100 100 2.0-3.2 167/11205=85...(30) QD2 LEU 36 - HB3 ASP 26 far 0 84 0 - 5.4-6.6 QD2 LEU 36 - HB2 ASP 26 far 0 83 0 - 5.7-6.5 QG2 VAL 29 - HB3 ASP 26 far 0 59 0 - 5.8-8.1 QG2 VAL 29 - HB2 ASP 26 far 0 59 0 - 6.1-7.8 QG2 ILE 28 - HB3 ASP 26 far 0 94 0 - 6.1-7.6 QG2 ILE 28 - HB2 ASP 26 far 0 93 0 - 6.2-7.3 QD2 LEU 109 - HB3 ASP 26 far 0 99 0 - 7.1-23.4 QG2 VAL 69 - HB2 ASP 26 far 0 96 0 - 7.5-8.7 QD2 LEU 109 - HB2 ASP 26 far 0 98 0 - 8.0-22.7 QG2 VAL 69 - HB3 ASP 26 far 0 96 0 - 8.1-9.0 QG1 VAL 29 - HB3 ASP 26 far 0 98 0 - 8.3-10.4 QG1 VAL 29 - HB2 ASP 26 far 0 98 0 - 8.6-10.0 QG2 ILE 23 - HB3 ASP 26 far 0 59 0 - 9.5-11.4 QG2 ILE 23 - HB2 ASP 26 far 0 59 0 - 9.6-11.3 QD1 ILE 23 - HB3 ASP 26 far 0 99 0 - 9.7-11.5 QD1 ILE 23 - HB2 ASP 26 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (1.15, 2.33, 43.62 ppm; 5.45 A): 4 out of 12 assignments used, quality = 1.00: HG2 LYS 13 + HB2 ASP 26 OK 99 100 100 99 2.9-5.2 10801/3.0=50...(14) HG2 LYS 13 + HB3 ASP 26 OK 99 100 100 99 3.0-6.3 10801/3.0=50...(14) HG3 LYS 13 + HB2 ASP 26 OK 98 100 100 98 3.4-5.3 10801/3.0=42, ~10801=38...(13) HG3 LYS 13 + HB3 ASP 26 OK 92 100 95 97 2.6-6.5 10801/3.0=42, ~10801=38...(13) QD1 LEU 36 - HB3 ASP 26 poor 20 100 20 - 6.2-8.0 HB2 LEU 12 - HB2 ASP 26 far 0 69 0 - 6.5-8.4 HB2 LEU 12 - HB3 ASP 26 far 0 70 0 - 6.7-8.6 QD1 LEU 36 - HB2 ASP 26 far 0 100 0 - 7.0-8.0 HG LEU 51 - HB2 ASP 26 far 0 65 0 - 8.8-12.1 HB VAL 14 - HB3 ASP 26 far 0 87 0 - 9.5-12.2 HB VAL 14 - HB2 ASP 26 far 0 86 0 - 9.7-11.8 HG LEU 51 - HB3 ASP 26 far 0 65 0 - 9.9-12.7 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 2.9-4.2 6449/9179=67...(16) HG13 ILE 11 + HA ASP 26 OK 64 75 85 100 3.9-5.6 ~11205=38, 2.1/8063=38...(26) HD3 LYS 13 + HA ASP 26 OK 60 85 75 93 4.3-5.9 3.0/10801=41...(14) HD2 LYS 13 + HA ASP 26 OK 31 85 40 92 3.4-7.3 3.0/10801=41...(14) HB2 LEU 109 - HA ASP 26 far 0 87 0 - 7.4-27.0 HG3 LYS 58 - HA ASP 26 far 0 98 0 - 8.9-10.8 HB3 LEU 51 - HA ASP 26 far 0 75 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 8992 from cnoeabs.peaks (0.98, 5.31, 52.61 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + HA ASP 26 OK 99 99 100 100 3.4-3.6 6315/3.0=89, 2.1/8993=70...(21) QG2 THR 37 + HA ASP 26 OK 93 97 100 95 4.2-5.4 1075/9179=68...(8) QG2 THR 33 - HA ASP 26 far 0 70 0 - 5.6-6.4 HG13 ILE 28 - HA ASP 26 far 0 79 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (0.84, 5.31, 52.61 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 25 + HA ASP 26 OK 100 100 100 100 5.3-5.5 6314/3.0=89, ~6315=60...(11) QG1 VAL 103 - HA ASP 26 far 0 84 0 - 5.7-7.9 QG2 ILE 11 - HA ASP 26 far 0 100 0 - 5.9-6.4 QD1 LEU 51 - HA ASP 26 far 0 98 0 - 6.2-8.0 QD1 LEU 12 - HA ASP 26 far 0 100 0 - 7.0-7.5 QD1 LEU 109 - HA ASP 26 far 0 100 0 - 8.0-23.2 Violated in 20 structures by 0.64 A. Peak 9001 from cnoeabs.peaks (2.77, 5.03, 53.30 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.42: HB2 ASP 18 + HA LEU 17 OK 42 45 100 93 4.1-4.8 8853=64, 3.0/8854=41...(6) HB3 ASP 18 - HA LEU 17 far 0 42 0 - 5.4-5.9 HB2 ASN 108 - HA LEU 17 far 0 54 0 - 7.7-27.1 HE3 LYS 84 - HA LEU 17 far 0 36 0 - 9.6-14.9 Violated in 19 structures by 0.16 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 2.0-2.3 8045=100, 8176/6351=58...(18) HA ASP 26 + HA GLN 27 OK 94 98 100 97 4.4-4.4 6322/2.9=66, 8549=42...(15) HG1 THR 37 - HA GLN 27 far 0 65 0 - 7.3-9.8 HA VAL 14 - HA LEU 17 far 0 28 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 9004 from cnoeabs.peaks (5.32, 1.98, 31.64 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: HA PHE 10 + HB2 GLN 27 OK 100 100 100 100 4.0-4.5 8045/3.0=68...(15) HA ASP 26 + HB3 GLN 27 OK 86 99 100 87 4.0-4.3 6322/4.0=59, 9003/3.0=32...(12) HA PHE 10 - HB3 GLN 27 far 15 100 15 - 4.8-5.3 HA ASP 26 - HB2 GLN 27 far 5 99 5 - 4.8-5.4 HA PHE 10 - HB VAL 69 far 0 79 0 - 6.4-7.7 HA ASP 26 - HB VAL 69 far 0 77 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (5.33, 2.07, 33.17 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 10 + HG2 GLN 27 OK 100 100 100 100 4.6-5.5 8045/726=76...(11) HA ASP 26 - HG2 GLN 27 far 0 98 0 - 6.0-6.7 HG1 THR 37 - HG2 GLN 27 far 0 65 0 - 9.5-11.9 Violated in 14 structures by 0.25 A. Peak 9006 from cnoeabs.peaks (5.30, 2.18, 33.17 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.71: HA PHE 10 + HG3 GLN 27 OK 71 96 75 99 4.5-5.8 8176/6355=75...(9) HA ASP 26 - HG3 GLN 27 poor 20 99 20 - 5.1-6.6 Violated in 13 structures by 0.51 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 1.9-2.5 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): 2 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HG2 GLN 27 OK 100 100 100 100 2.0-5.5 1.8/9122=99, 9125/1.8=99...(12) HD2 PRO 35 + HG2 GLN 27 OK 41 59 70 98 5.4-7.5 4.9/9122=74, 4.9/8557=65...(5) HB2 SER 9 - HG2 GLN 27 far 15 99 15 - 6.6-7.9 HB3 SER 9 - HG2 GLN 27 far 0 99 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (7.25, 1.97, 31.64 ppm; 4.16 A): 5 out of 9 assignments used, quality = 1.00: QE PHE 10 + HB2 GLN 27 OK 99 100 100 99 2.6-4.2 ~9015=39, ~10284=33...(18) HH2 TRP 60 + HB2 GLN 27 OK 92 100 100 92 2.1-3.0 9011/3.0=34...(14) HH2 TRP 60 + HB3 GLN 27 OK 91 100 100 91 3.1-4.4 9011/3.0=34...(14) HZ3 TRP 60 + HB2 GLN 27 OK 53 70 100 77 3.4-4.8 10812/4.5=23, ~9011=20...(12) QE PHE 10 + HB3 GLN 27 OK 44 100 45 99 3.7-5.9 ~9015=39, ~10284=33...(18) HZ3 TRP 60 - HB3 GLN 27 far 7 69 10 - 5.0-6.4 H PHE 99 - HB3 PRO 100 far 0 59 0 - 6.9-7.2 QE PHE 10 - HB VAL 69 far 0 80 0 - 7.0-8.3 HH2 TRP 60 - HB VAL 69 far 0 80 0 - 9.5-11.2 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 = 0.98: HH2 TRP 60 + HG2 GLN 27 OK 96 100 100 96 3.1-4.6 9587/8254=42...(13) QE PHE 10 + HG2 GLN 27 OK 58 99 60 98 4.6-6.3 2.2/11088=61, 10929=39...(14) HE3 TRP 60 - HG2 GLN 27 far 0 59 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 9012 from cnoeabs.peaks (7.28, 2.18, 33.17 ppm; 3.92 A): 4 out of 8 assignments used, quality = 1.00: H PHE 99 + HB VAL 102 OK 85 90 100 94 3.8-4.6 3.3/9007=34, ~10216=33...(10) QD PHE 99 + HB VAL 102 OK 84 85 100 99 2.9-3.7 ~10216=40, 10730=38...(16) HH2 TRP 60 + HG3 GLN 27 OK 66 93 80 88 2.7-5.3 9587/9164=36...(10) QE PHE 104 + HB VAL 102 OK 65 68 100 96 2.0-3.5 ~11147=40, ~10828=31...(15) QE PHE 10 - HG3 GLN 27 far 12 82 15 - 4.0-6.8 HE3 TRP 60 - HG3 GLN 27 far 0 88 0 - 5.8-8.7 QE PHE 79 - HB VAL 102 far 0 77 0 - 7.5-9.3 HZ PHE 79 - HB VAL 102 far 0 79 0 - 9.6-11.6 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 2.5-3.5 10284=52, 3.7/8045=50...(18) HD21 ASN 68 - HA GLN 27 far 0 98 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (9.00, 5.03, 53.30 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.77: H ILE 11 + HA GLN 27 OK 77 77 100 99 3.4-3.7 8065=77, 3.6/8045=55...(14) H SER 34 - HA GLN 27 far 5 97 5 - 4.7-4.9 H ASP 26 - HA GLN 27 far 0 100 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 9017 from cnoeabs.peaks (8.99, 1.98, 31.64 ppm; 4.39 A): 2 out of 9 assignments used, quality = 0.90: H SER 34 + HB3 GLN 27 OK 83 84 100 99 4.2-4.9 9120=84, 6321/4.0=63...(7) H ILE 11 + HB VAL 69 OK 38 70 75 72 4.7-5.8 9796/2.1=52, ~9801=18...(5) H SER 34 - HB2 GLN 27 poor 17 84 20 - 5.2-5.9 H ASP 26 - HB VAL 69 far 4 74 5 - 5.3-6.0 H ILE 11 - HB2 GLN 27 far 0 94 0 - 5.3-5.6 H ILE 11 - HB3 GLN 27 far 0 94 0 - 5.6-6.1 H ASP 26 - HB3 GLN 27 far 0 97 0 - 6.0-6.5 H ASP 26 - HB2 GLN 27 far 0 97 0 - 6.4-6.8 H SER 34 - HB2 LYS 31 far 0 70 0 - 7.4-11.1 Violated in 5 structures by 0.03 A. Peak 9018 from cnoeabs.peaks (9.01, 2.07, 33.17 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: H SER 34 + HG2 GLN 27 OK 100 100 100 100 3.5-5.4 9119/1.8=92, 10349=89...(9) H ILE 11 - HG2 GLN 27 far 0 63 0 - 6.6-7.1 H ASP 26 - HG2 GLN 27 far 0 100 0 - 7.8-8.1 Violated in 2 structures by 0.02 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 2.5-5.2 6321/6329=80...(10) H ILE 11 - HG3 GLN 27 far 0 96 0 - 6.5-7.1 H ASP 26 - HG3 GLN 27 far 0 95 0 - 7.4-8.0 H ASP 26 - HB VAL 102 far 0 93 0 - 10.0-11.3 Violated in 3 structures by 0.01 A. Peak 9021 from cnoeabs.peaks (8.98, 1.27, 27.47 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.96: H ILE 11 + HG12 ILE 28 OK 96 96 100 100 4.3-4.7 161/8053=76...(10) H SER 34 - HG12 ILE 28 far 8 79 10 - 4.8-6.8 H ASP 26 - HG12 ILE 28 far 0 95 0 - 6.3-7.1 Violated in 0 structures by 0.00 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 2.8-3.5 8220=94, 6425/8223=75...(12) H ILE 11 - HA ILE 28 far 0 70 0 - 5.8-6.2 H ASP 26 - HA VAL 102 far 0 81 0 - 7.1-8.3 H ASP 26 - HA ILE 28 far 0 100 0 - 7.3-7.7 H ILE 11 - HA VAL 102 far 0 50 0 - 7.8-9.2 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 4 assignments used, quality = 1.00: H GLN 27 + HA ILE 28 OK 100 100 100 100 4.9-5.2 8227/8221=81...(13) H LEU 12 + HA VAL 102 OK 70 71 100 99 3.5-4.9 8067=81, 6098/8061=75...(7) H LEU 12 - HA ILE 28 far 0 93 0 - 8.6-9.1 H TRP 16 - HA VAL 102 far 0 81 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (8.99, 0.95, 27.47 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.99: H ILE 11 + HG13 ILE 28 OK 94 94 100 100 4.0-5.1 9021/1.8=82...(7) H SER 34 + HG13 ILE 28 OK 77 84 95 97 4.3-6.2 3.6/9044=68, 9023/748=67...(5) H ASP 26 - HG13 ILE 28 far 0 97 0 - 5.9-6.8 Violated in 0 structures by 0.00 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 3.5-3.6 8704=100, 9035/6359=45...(25) HA2 GLY 32 - HB ILE 28 far 0 93 0 - 7.2-8.8 Violated in 0 structures by 0.00 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 4.5-4.6 6351/6359=83...(6) HA PRO 35 - HB ILE 28 far 0 94 0 - 9.5-10.3 Violated in 20 structures by 0.47 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 4.8-5.4 8223/3.0=89, 941/9107=85...(17) Violated in 18 structures by 0.31 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 3.5-3.8 8176/6359=86...(20) HA ASP 26 - HB ILE 28 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 9036 from cnoeabs.peaks (4.47, 0.78, 17.00 ppm; 3.94 A): 4 out of 8 assignments used, quality = 1.00: HA SER 9 + QG2 ILE 28 OK 100 100 100 100 4.5-4.7 8704/2.1=78...(25) HA GLN 89 + QG2 ILE 90 OK 45 78 85 68 3.8-5.7 3.6/3549=30...(10) HA LYS 88 + QG2 ILE 90 OK 30 86 40 88 3.4-8.0 10071/10570=45...(10) HA2 GLY 32 + QG2 ILE 28 OK 23 88 35 74 4.0-5.7 3.0/10336=43...(3) HA VAL 21 - QG2 ILE 23 far 0 67 0 - 5.1-5.6 HA VAL 21 - QG2 ILE 90 far 0 79 0 - 8.8-12.8 HA PRO 100 - QG2 ILE 90 far 0 83 0 - 9.6-14.0 HA ALA 45 - QG2 ILE 23 far 0 50 0 - 9.6-11.0 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 = 0.95: HA SER 9 + HG12 ILE 28 OK 95 100 95 100 4.1-5.9 8704/3.0=88, 6069/774=75...(24) HA2 GLY 32 - HG12 ILE 28 far 0 93 0 - 7.4-9.7 Violated in 1 structures by 0.05 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 4.3-4.9 6351/6361=80...(6) HA PRO 35 - HG12 ILE 28 far 0 94 0 - 8.0-10.1 Violated in 20 structures by 0.33 A. Peak 9041 from cnoeabs.peaks (5.25, 1.27, 27.47 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.30: HA THR 33 + HG12 ILE 28 OK 30 100 30 100 4.4-6.2 941/9105=88, 9044/1.8=78...(13) Violated in 19 structures by 1.19 A. Peak 9042 from cnoeabs.peaks (5.33, 1.27, 27.47 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 10 + HG12 ILE 28 OK 100 100 100 100 2.8-3.7 8713=73, 8176/6361=72...(25) HA ASP 26 - HG12 ILE 28 far 0 96 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 9043 from cnoeabs.peaks (5.02, 0.95, 27.47 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + HG13 ILE 28 OK 99 100 100 100 3.9-4.7 6351/6362=85...(5) HA PRO 35 - HG13 ILE 28 far 0 85 0 - 7.9-9.1 Violated in 4 structures by 0.01 A. Peak 9044 from cnoeabs.peaks (5.26, 0.95, 27.47 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.95: HA THR 33 + HG13 ILE 28 OK 95 100 95 100 3.3-5.8 9041/1.8=77, 8180/2.1=76...(15) Violated in 8 structures by 0.15 A. Peak 9046 from cnoeabs.peaks (4.58, 0.68, 12.63 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.98: HA ILE 11 + QD1 ILE 28 OK 98 99 100 100 4.4-5.1 3.2/8762=88, 3.8/8552=76...(8) HA THR 8 - QD1 ILE 28 far 0 98 0 - 5.6-6.2 HA ASP 18 - QD1 ILE 90 far 0 46 0 - 6.4-10.7 HA ASP 65 - QD1 ILE 28 far 0 70 0 - 7.7-8.7 Violated in 8 structures by 0.08 A. Peak 9047 from cnoeabs.peaks (5.33, 0.68, 12.63 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 10 + QD1 ILE 28 OK 99 99 100 100 4.1-4.6 9042/2.1=76, 3.0/8043=73...(21) HA ASP 26 - QD1 ILE 28 far 0 93 0 - 6.7-7.8 HA VAL 14 - QD1 ILE 90 far 0 40 0 - 9.0-14.6 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 2.0-5.3 3.0/9039=60, 4.3/774=56...(23) HB2 SER 9 + HG12 ILE 28 OK 99 99 100 100 1.9-4.0 9049/6361=74...(25) HB3 SER 34 - HG12 ILE 28 far 0 100 0 - 7.2-9.0 HD2 PRO 35 - HG12 ILE 28 far 0 59 0 - 9.5-11.3 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 3.7-5.5 4.3/8707=59, 8040/2.1=49...(22) HB2 SER 9 + HG13 ILE 28 OK 99 99 100 100 2.0-5.5 9049/6362=78...(24) HB3 SER 34 - HG13 ILE 28 far 0 100 0 - 6.2-8.7 HD2 PRO 35 - HG13 ILE 28 far 0 59 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 9052 from cnoeabs.peaks (2.28, 0.68, 12.63 ppm; 4.61 A): 1 out of 12 assignments used, quality = 0.39: HG3 GLU 94 + QD1 ILE 90 OK 39 44 90 100 2.9-6.4 1.8/10115=93, 10118=79...(25) HB2 ASP 26 - QD1 ILE 28 poor 20 59 35 94 5.1-6.2 8050/8762=82...(6) HG2 GLN 89 - QD1 ILE 90 far 3 35 10 - 5.4-8.3 HB2 GLN 86 - QD1 ILE 90 far 3 56 5 - 5.3-10.6 HG2 GLN 96 - QD1 ILE 90 far 0 56 0 - 6.5-10.2 HG2 GLN 86 - QD1 ILE 90 far 0 64 0 - 6.8-11.6 HG2 GLN 72 - QD1 ILE 28 far 0 98 0 - 8.4-10.1 HG2 GLU 101 - QD1 ILE 28 far 0 100 0 - 8.6-10.6 HB3 GLU 75 - QD1 ILE 90 far 0 61 0 - 9.2-15.2 HB2 GLU 75 - QD1 ILE 90 far 0 60 0 - 9.2-15.3 HB3 GLN 72 - QD1 ILE 28 far 0 100 0 - 9.5-11.1 HG3 GLU 101 - QD1 ILE 28 far 0 100 0 - 9.6-11.4 Violated in 4 structures by 0.20 A. Peak 9053 from cnoeabs.peaks (2.87, 0.78, 17.00 ppm; 4.76 A): 2 out of 5 assignments used, quality = 0.95: HE3 LYS 88 + QG2 ILE 90 OK 85 97 95 92 3.0-8.9 3.8/10076=63...(5) HE2 LYS 88 + QG2 ILE 90 OK 65 99 75 87 4.3-9.7 3.8/10076=63...(5) HB3 ASN 78 - QG2 ILE 23 far 0 62 0 - 7.4-9.1 HB2 ASN 78 - QG2 ILE 23 far 0 67 0 - 7.6-9.5 HB2 ASN 85 - QG2 ILE 90 far 0 79 0 - 9.9-13.5 Violated in 1 structures by 0.18 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 - 7.3-8.4 HG2 LYS 98 - HA VAL 102 far 0 66 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (1.01, 4.25, 61.29 ppm; 3.25 A): 1 out of 7 assignments used, quality = 0.99: QG2 THR 33 + HA ILE 28 OK 99 99 100 100 1.9-2.8 8221=99, 941/8223=53...(16) HG12 ILE 11 - HA ILE 28 far 6 59 10 - 4.0-5.0 QG1 VAL 25 - HA ILE 28 far 0 70 0 - 7.0-7.4 QG1 VAL 25 - HA VAL 102 far 0 50 0 - 7.6-8.6 HG12 ILE 11 - HA VAL 102 far 0 42 0 - 7.8-9.3 QG2 THR 33 - HA VAL 102 far 0 80 0 - 9.0-10.1 QG2 THR 37 - HA ILE 28 far 0 98 0 - 9.4-9.9 Violated in 0 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 = 0.52: QG2 THR 8 + QG1 VAL 29 OK 52 96 55 98 3.8-4.8 8030/2.1=82...(9) HG12 ILE 11 - QG1 VAL 29 far 0 91 0 - 8.7-9.3 Violated in 20 structures by 0.64 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 2.9-4.9 8231=98, 8187/2.1=92...(11) HD3 PRO 35 - HB VAL 29 far 0 100 0 - 6.8-7.6 Violated in 1 structures by 0.01 A. Peak 9064 from cnoeabs.peaks (3.65, 1.81, 33.28 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HB VAL 29 OK 100 100 100 100 2.9-4.9 10350/2.1=98, 9124=94...(11) HA2 GLY 30 - HB VAL 29 poor 16 65 25 - 5.2-6.0 HB2 SER 9 - HB VAL 29 far 0 100 0 - 7.7-9.4 HB3 SER 9 - HB VAL 29 far 0 100 0 - 7.7-9.9 Violated in 4 structures by 0.06 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 4.3-4.4 8204=88, 1.8/8205=86...(6) HB THR 33 - HA VAL 29 far 0 99 0 - 6.9-7.8 HA LEU 70 - HA VAL 102 far 0 74 0 - 9.0-10.3 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 4.4-4.5 8205=89, 8199/810=76...(6) HB3 SER 34 + HA VAL 29 OK 52 70 75 100 5.0-5.9 10350/3.2=60, ~8187=54...(11) HB3 SER 9 - HA VAL 29 far 0 77 0 - 5.7-7.9 HB2 SER 9 - HA VAL 29 far 0 81 0 - 5.8-7.1 HD3 PRO 100 - HA VAL 102 far 0 74 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (4.58, 4.24, 60.60 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.96: HA THR 8 + HA VAL 29 OK 96 99 100 97 3.2-4.4 8687/3.2=70...(6) HA ILE 11 - HA VAL 102 far 0 70 0 - 5.6-7.1 Violated in 1 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 4.3-5.5 94/8030=97, 8687=96...(7) HA ILE 11 - QG2 VAL 29 far 0 95 0 - 8.9-9.4 Violated in 8 structures by 0.10 A. Peak 9073 from cnoeabs.peaks (5.00, 0.72, 20.00 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.91: HA SER 34 + QG2 VAL 29 OK 87 87 100 100 3.6-4.2 3.0/10350=78...(12) HA GLN 27 + QG2 VAL 29 OK 34 75 45 99 4.8-5.1 3.9/8195=57, 3.9/8194=55...(9) 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 2.6-3.6 10326=100, 1.7/9075=83...(12) Violated in 0 structures by 0.00 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 2.0-4.1 1.7/10326=78, 8169=71...(12) HZ3 TRP 60 - QG2 VAL 29 far 0 59 0 - 4.9-6.4 HD1 TRP 60 - QG2 VAL 29 far 0 97 0 - 9.1-10.6 Violated in 8 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 4.3-5.5 8181/809=86...(9) Violated in 7 structures by 0.13 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 4.3-5.3 10326/2.1=96...(6) Violated in 12 structures by 0.10 A. Peak 9078 from cnoeabs.peaks (7.18, 0.75, 20.64 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.89: HE21 GLN 27 + QG1 VAL 29 OK 89 99 90 100 3.9-5.9 1.7/9077=76, ~10326=72...(7) HZ3 TRP 60 - QG1 VAL 29 far 0 68 0 - 6.9-8.3 Violated in 12 structures by 0.45 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 2.7-4.5 9102=99, 10813/6374=94...(6) 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 = 0.90: H GLY 32 + QG2 VAL 29 OK 90 100 90 100 4.3-5.5 10813/6375=86...(8) Violated in 10 structures by 0.36 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 2.4-4.5 10813/809=80...(12) Violated in 0 structures by 0.00 A. Peak 9089 from cnoeabs.peaks (0.83, 3.61, 46.79 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 6 - HA2 GLY 30 lone 4 100 40 11 2.4-9.1 9092/1.8=10 QG1 VAL 6 - HA2 GLY 30 lone 3 99 25 12 4.5-11.1 ~9092=11 Violated in 12 structures by 1.64 A. Peak 9092 from cnoeabs.peaks (0.81, 3.92, 46.79 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.57: QG2 ILE 28 + HA3 GLY 30 OK 57 87 100 66 4.2-5.2 10336/8185=40...(4) QG2 VAL 6 - HA3 GLY 30 poor 15 73 40 50 3.2-9.2 9089/1.8=33, ~9089=24 QG1 VAL 6 - HA3 GLY 30 far 3 63 5 - 5.6-11.4 Violated in 8 structures by 0.07 A. Peak 9095 from cnoeabs.peaks (0.77, 4.31, 55.72 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.35: QG1 VAL 29 + HA LYS 31 OK 35 92 50 75 4.0-6.6 8197/825=51...(3) QG2 ILE 28 - HA LYS 31 far 15 99 15 - 3.1-7.2 QD1 ILE 11 - HA LYS 31 far 0 100 0 - 7.2-10.4 QD2 LEU 109 - HA LYS 31 far 0 94 0 - 9.0-30.8 Violated in 20 structures by 1.50 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 3.6-4.2 8222=92, 6421/6417=81...(6) HG12 ILE 11 - HA2 GLY 32 far 0 59 0 - 8.9-10.2 Violated in 1 structures by 0.00 A. Peak 9098 from cnoeabs.peaks (0.73, 4.45, 44.47 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.53: QG1 VAL 29 + HA2 GLY 32 OK 53 90 60 99 4.3-6.5 9085/6412=56...(9) QG2 VAL 29 - HA2 GLY 32 poor 20 100 20 - 5.4-6.9 QD1 ILE 11 - HA2 GLY 32 far 0 65 0 - 5.8-7.2 QD2 LEU 109 - HA2 GLY 32 far 0 87 0 - 6.8-27.6 Violated in 18 structures by 0.87 A. Peak 9099 from cnoeabs.peaks (0.73, 3.83, 44.47 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.93: QG1 VAL 29 + HA3 GLY 32 OK 84 84 100 100 3.8-5.4 9098/1.8=86...(8) QG2 VAL 29 + HA3 GLY 32 OK 60 100 60 100 4.7-6.0 9084/6413=74...(8) QD2 LEU 109 - HA3 GLY 32 far 0 81 0 - 7.7-28.1 Violated in 5 structures by 0.01 A. Peak 9103 from cnoeabs.peaks (0.68, 3.95, 71.45 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 28 + HB THR 33 OK 95 100 95 100 4.5-5.8 9104/2.1=98, 10329=82...(14) Violated in 19 structures by 0.57 A. Peak 9104 from cnoeabs.peaks (0.69, 1.02, 21.57 ppm; 2.87 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 28 + QG2 THR 33 OK 99 100 100 99 2.2-3.3 8551=55, 2.1/9105=52...(16) QG2 VAL 29 - QG2 THR 33 far 0 63 0 - 3.9-5.0 Violated in 9 structures by 0.04 A. Peak 9105 from cnoeabs.peaks (1.27, 1.02, 21.57 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.45: HG12 ILE 28 + QG2 THR 33 OK 45 100 45 100 2.6-4.5 2.1/9104=72, 768/8221=44...(17) Violated in 19 structures by 0.89 A. Peak 9106 from cnoeabs.peaks (1.42, 1.02, 21.57 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 11 + QG2 THR 33 OK 99 100 100 99 3.1-4.1 8552/9104=64...(14) HB2 LEU 36 - QG2 THR 33 far 0 68 0 - 6.9-7.5 HG2 LYS 31 - QG2 THR 33 far 0 100 0 - 8.3-9.2 Violated in 8 structures by 0.10 A. Peak 9107 from cnoeabs.peaks (1.63, 1.02, 21.57 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.50: HB ILE 28 + QG2 THR 33 OK 50 100 50 100 4.3-4.9 785/9104=70, 3.0/8221=66...(20) HB ILE 11 - QG2 THR 33 far 0 100 0 - 4.5-5.3 HD2 LYS 31 - QG2 THR 33 far 0 100 0 - 7.4-10.3 HD3 LYS 31 - QG2 THR 33 far 0 100 0 - 7.5-10.2 HB3 LYS 13 - QG2 THR 33 far 0 84 0 - 8.0-9.6 Violated in 20 structures by 0.88 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 4.1-4.6 9116=100, 6429/6425=87...(6) HD3 PRO 35 - HA THR 33 far 0 96 0 - 6.4-6.6 Violated in 6 structures by 0.03 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 3.6-4.2 8221/2.1=90, 8223/936=70...(15) HA VAL 29 - HB THR 33 far 0 93 0 - 6.9-7.8 HA LEU 109 - HB THR 33 far 0 100 0 - 9.4-26.4 Violated in 8 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 = 0.45: H GLN 27 + HB THR 33 OK 45 100 45 100 4.6-5.4 6321/939=71, 8980=70...(9) H LEU 12 - HB THR 33 far 0 93 0 - 8.1-9.6 Violated in 20 structures by 0.96 A. Peak 9115 from cnoeabs.peaks (9.19, 3.65, 64.80 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.84: H GLN 27 + HB3 SER 34 OK 84 99 85 100 4.0-5.6 6321/6430=77...(13) Violated in 8 structures by 0.17 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 4.1-4.6 9110=84, 6425/6429=82...(6) Violated in 16 structures by 0.20 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 4.3-4.7 6425/6430=74...(6) Violated in 20 structures by 0.41 A. Peak 9122 from cnoeabs.peaks (2.06, 3.74, 64.80 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLN 27 + HB2 SER 34 OK 98 99 100 99 3.7-4.7 8557/1.8=69...(10) HG2 PRO 35 - HB2 SER 34 far 0 100 0 - 5.9-6.4 Violated in 11 structures by 0.30 A. Peak 9123 from cnoeabs.peaks (2.18, 3.74, 64.80 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.95: HG3 GLN 27 + HB2 SER 34 OK 95 100 95 100 2.0-5.6 1.8/9122=93...(10) HB2 PRO 35 - HB2 SER 34 far 0 100 0 - 6.6-7.0 Violated in 7 structures by 0.27 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 2.9-4.9 9064=100, 2.1/10350=99...(11) HB3 GLU 110 - HB3 SER 34 far 0 95 0 - 8.9-28.5 Violated in 4 structures by 0.05 A. Peak 9125 from cnoeabs.peaks (2.17, 3.65, 64.80 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 27 + HB3 SER 34 OK 99 99 100 100 1.7-3.9 1.8/8557=90...(16) HB2 PRO 35 - HB3 SER 34 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 9132 from cnoeabs.peaks (5.30, 1.76, 31.95 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 26 - HB3 PRO 35 far 5 98 5 - 5.3-6.3 Violated in 20 structures by 1.22 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 4.6-4.9 4.8=100 H ASP 26 - HD3 PRO 35 far 0 91 0 - 8.8-9.6 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 2 assignments used, quality = 0.94: H SER 34 + HD2 PRO 35 OK 94 94 100 100 4.8-4.8 4.8=100 H ASP 26 - HD2 PRO 35 far 0 100 0 - 9.3-10.1 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 = 0.94: H THR 37 + HB3 PRO 35 OK 94 100 95 99 4.7-5.6 8268/2.3=88, 6447/3.9=73...(4) Violated in 19 structures by 0.51 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 2.0-3.4 8997=98, 9141/1.8=71...(15) H LEU 12 - HB2 LEU 36 far 0 84 0 - 8.8-10.2 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 3.2-3.9 8997/1.8=87...(14) H LEU 12 - HB3 LEU 36 far 0 84 0 - 8.2-9.3 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 3.6-5.2 8998=78, 2.9/9158=60...(17) H LEU 12 - QD1 LEU 36 far 0 100 0 - 9.5-10.3 Violated in 13 structures by 0.29 A. Peak 9143 from cnoeabs.peaks (9.02, 1.15, 24.55 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: H SER 34 - QD1 LEU 36 far 0 99 0 - 6.2-7.2 H ASP 26 - QD1 LEU 36 far 0 91 0 - 6.3-7.3 Violated in 20 structures by 1.53 A. Peak 9145 from cnoeabs.peaks (9.00, 0.79, 25.52 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: H ASP 26 + QD2 LEU 36 OK 99 100 100 99 4.4-5.5 6315/8247=50, ~11275=46...(15) H ILE 11 + QD2 LEU 36 OK 76 77 100 98 4.1-4.8 4.5/8238=74...(10) H SER 34 - QD2 LEU 36 far 0 97 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 9146 from cnoeabs.peaks (7.44, 0.79, 25.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.93: HZ2 TRP 60 + QD2 LEU 36 OK 93 93 100 100 3.0-4.5 8239/2.1=86, 9607=49...(20) H VAL 25 - QD2 LEU 36 far 5 100 5 - 4.6-5.8 Violated in 7 structures by 0.09 A. Peak 9147 from cnoeabs.peaks (6.69, 0.79, 25.52 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.65: HE22 GLN 27 + QD2 LEU 36 OK 65 100 65 100 5.2-6.3 9148/2.1=86, ~9150=75...(9) Violated in 20 structures by 0.70 A. Peak 9148 from cnoeabs.peaks (6.70, 1.15, 24.55 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.95: HE22 GLN 27 + QD1 LEU 36 OK 95 100 95 100 4.2-5.4 1.7/9150=92, 3.5/8254=68...(11) Violated in 15 structures by 0.29 A. Peak 9149 from cnoeabs.peaks (7.16, 0.79, 25.52 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 27 - QD2 LEU 36 far 0 97 0 - 5.1-6.5 HD1 TRP 60 - QD2 LEU 36 far 0 68 0 - 6.7-8.0 QD PHE 40 - QD2 LEU 36 far 0 68 0 - 7.5-8.8 HD2 HIS 59 - QD2 LEU 36 far 0 63 0 - 9.0-11.7 Violated in 20 structures by 1.16 A. Peak 9150 from cnoeabs.peaks (7.16, 1.15, 24.55 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.62: HE21 GLN 27 + QD1 LEU 36 OK 62 97 65 98 3.9-5.5 1.7/9148=58, 3.5/8254=52...(11) HD1 TRP 60 - QD1 LEU 36 far 0 68 0 - 5.7-6.5 HD2 HIS 59 - QD1 LEU 36 far 0 63 0 - 7.4-11.1 QD PHE 40 - QD1 LEU 36 far 0 68 0 - 8.8-9.5 Violated in 20 structures by 0.76 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 2.9-4.2 6322/8997=73...(16) HA PHE 10 + HB2 LEU 36 OK 80 100 90 89 5.0-6.1 8730/8997=49...(8) 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 4.3-5.0 9158/1060=63...(21) HA PRO 35 + HB3 LEU 36 OK 91 97 100 94 4.5-4.8 8268/6450=70, 10946=44...(7) Violated in 0 structures by 0.00 A. Peak 9156 from cnoeabs.peaks (5.33, 1.75, 44.48 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.99: HA ASP 26 + HB3 LEU 36 OK 96 96 100 100 2.4-3.6 9179/6450=74...(18) HG1 THR 37 + HB3 LEU 36 OK 69 70 100 100 3.5-5.3 4.7/6450=60, ~8261=55...(13) HA PHE 10 - HB3 LEU 36 far 0 100 0 - 5.8-6.6 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 4.3-4.6 3.0/6450=95, ~6449=65...(19) Violated in 0 structures by 0.00 A. Peak 9158 from cnoeabs.peaks (5.04, 1.15, 24.55 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 27 + QD1 LEU 36 OK 98 98 100 100 4.0-5.1 2.9/9142=66, 3.9/8254=63...(27) HA PRO 35 - QD1 LEU 36 far 10 100 10 - 5.3-5.8 Violated in 11 structures by 0.19 A. Peak 9159 from cnoeabs.peaks (5.32, 1.15, 24.55 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.80: HA ASP 26 + QD1 LEU 36 OK 74 99 75 100 4.8-5.8 6322/9142=70...(17) HG1 THR 37 + QD1 LEU 36 OK 25 61 40 100 5.4-7.0 3.0/9170=93, ~8262=54...(12) HA PHE 10 - QD1 LEU 36 far 0 100 0 - 5.7-6.6 Violated in 17 structures by 0.15 A. Peak 9160 from cnoeabs.peaks (5.04, 0.79, 25.52 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.96: HA GLN 27 + QD2 LEU 36 OK 95 95 100 100 2.8-3.8 9158/2.1=87...(29) HA PRO 35 + QD2 LEU 36 OK 31 100 35 89 5.9-6.1 8268/1056=69...(5) 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 ASP 26 + QD2 LEU 36 OK 99 100 100 100 3.8-4.8 9179/1056=59...(19) HA PHE 10 + QD2 LEU 36 OK 99 100 100 99 3.9-5.0 3.7/8238=72, 8716=36...(13) Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (3.71, 0.79, 25.52 ppm; 4.50 A): 1 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...(16) HB2 SER 34 - QD2 LEU 36 far 0 77 0 - 5.9-8.0 HD2 PRO 35 - QD2 LEU 36 far 0 97 0 - 7.6-8.0 HB3 SER 38 - QD2 LEU 36 far 0 99 0 - 8.3-9.2 HA GLU 63 - QD2 LEU 36 far 0 65 0 - 8.6-9.5 HA GLN 50 - QD2 LEU 36 far 0 99 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 9163 from cnoeabs.peaks (3.69, 1.15, 24.55 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.97: HA LEU 55 + QD1 LEU 36 OK 95 95 100 100 4.0-4.6 1696/8250=79...(13) HB3 SER 34 + QD1 LEU 36 OK 38 61 70 88 5.1-7.0 8557/8254=41...(7) HD2 PRO 35 - QD1 LEU 36 far 0 100 0 - 6.1-6.8 HB3 SER 38 - QD1 LEU 36 far 0 99 0 - 7.9-8.8 HA GLU 63 - QD1 LEU 36 far 0 95 0 - 9.9-11.1 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 3 assignments used, quality = 0.99: HG3 GLN 27 + QD1 LEU 36 OK 99 99 100 100 3.6-5.0 1.8/8254=88...(20) HG2 GLU 110 - QD1 LEU 36 far 0 79 0 - 6.4-26.7 HB2 PRO 35 - QD1 LEU 36 far 0 99 0 - 6.6-7.1 Violated in 17 structures by 0.37 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 2.8-4.3 9554=99, 8242/2.1=90...(20) HB2 TRP 60 - QD2 LEU 36 far 0 71 0 - 7.6-8.9 HB3 ASN 68 - QD2 LEU 36 far 0 100 0 - 8.2-9.2 HB2 ASN 68 - QD2 LEU 36 far 0 100 0 - 9.4-10.5 Violated in 0 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 3.5-4.3 1.8/9554=90...(22) HB2 PHE 10 + QD2 LEU 36 OK 69 70 100 100 4.4-5.1 2.5/8238=89, ~8241=57...(12) 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 5 assignments used, quality = 1.00: HE3 LYS 58 + HG LEU 36 OK 100 100 100 100 2.2-4.0 8242/2.1=90, 9554/2.1=81...(16) HB3 PHE 41 - HG LEU 109 far 0 48 0 - 7.3-31.7 HB2 PHE 99 - HG LEU 12 far 0 44 0 - 7.3-8.0 HD2 ARG 44 - HG LEU 109 far 0 29 0 - 7.7-33.6 HD3 ARG 44 - HG LEU 109 far 0 30 0 - 8.4-34.5 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 3.6-5.0 4.0/9141=59...(21) HB3 GLN 27 + HB3 LEU 36 OK 99 99 100 100 3.1-3.9 4.0/9141=59...(23) HB2 GLU 54 + HB3 LEU 36 OK 57 98 85 68 5.3-6.0 9192/8245=32...(7) HB VAL 69 - HB3 LEU 36 far 0 100 0 - 7.4-8.7 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 1.9-3.5 3.0/10351=47...(26) HB3 GLN 27 + QD2 LEU 36 OK 99 99 100 100 2.7-3.5 3.0/10351=47...(27) HB2 GLU 54 + QD2 LEU 36 OK 64 98 95 68 3.6-4.8 9192/8247=28, 2569=21...(9) HB VAL 69 - QD2 LEU 36 far 0 100 0 - 5.2-6.3 HB VAL 6 - QD2 LEU 36 far 0 85 0 - 7.9-13.0 HB3 LEU 70 - QD2 LEU 36 far 0 92 0 - 8.9-9.9 HB2 GLN 72 - QD2 LEU 36 far 0 88 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 9170 from cnoeabs.peaks (0.98, 1.15, 24.55 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 37 + QD1 LEU 36 OK 97 98 100 99 3.2-3.6 8260=74, 8262/2.1=49...(16) QG1 VAL 25 - QD1 LEU 36 far 0 99 0 - 3.9-4.7 QG2 THR 33 - QD1 LEU 36 far 0 71 0 - 7.5-8.2 HG13 ILE 28 - QD1 LEU 36 far 0 77 0 - 7.6-8.8 Violated in 20 structures by 0.45 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 = 0.94: H VAL 25 + HB THR 37 OK 94 95 100 100 4.1-4.6 8266/2.1=90, 8959/2.8=80...(5) HZ2 TRP 60 - HB THR 37 far 0 77 0 - 8.7-9.5 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 97 100 100 97 2.0-2.5 2.2/10395=49...(14) QE PHE 40 + HB THR 37 OK 91 93 100 98 2.8-3.7 10400/2.1=52, 10395=51...(16) 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 3.6-4.1 6707/8258=80...(13) 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 2.2-2.9 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 - 9.5-10.5 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 4.4-4.7 3.0/8273=83...(11) HA PHE 41 - HA PRO 43 far 0 41 0 - 6.5-6.7 HA PHE 41 - HB2 SER 38 far 0 85 0 - 9.6-10.1 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 4 assignments used, quality = 0.99: HA SER 38 + HB THR 37 OK 97 98 100 99 4.7-4.9 3.0/1074=71, 3.0/9181=49...(10) HA ALA 24 + HB THR 37 OK 61 100 65 94 4.8-5.2 8955/2.8=64, 3.6/9172=42...(9) HA LEU 109 - HB THR 37 far 0 99 0 - 7.9-30.6 HA ALA 47 - HB THR 37 far 0 87 0 - 8.1-9.3 Violated in 20 structures by 0.14 A. Peak 9183 from cnoeabs.peaks (4.24, 1.00, 19.20 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 24 + QG2 THR 37 OK 96 97 100 99 4.5-5.2 6303/8266=74...(11) HA SER 38 + QG2 THR 37 OK 95 100 95 100 5.4-5.6 3.0/6462=78, ~1074=51...(12) HA LEU 109 - QG2 THR 37 far 0 91 0 - 7.2-24.7 HA ALA 47 - QG2 THR 37 far 0 99 0 - 7.9-8.9 HA ILE 28 - QG2 THR 37 far 0 98 0 - 9.4-9.9 Violated in 7 structures by 0.01 A. Peak 9184 from cnoeabs.peaks (3.70, 1.00, 19.20 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 55 + QG2 THR 37 OK 99 99 100 100 4.0-4.6 1696/8258=88...(10) HB3 SER 38 - QG2 THR 37 far 0 100 0 - 6.1-6.2 HA GLN 50 - QG2 THR 37 far 0 100 0 - 6.4-7.2 HD2 PRO 35 - QG2 THR 37 far 0 100 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 9185 from cnoeabs.peaks (3.48, 1.00, 19.20 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 51 + QG2 THR 37 OK 98 98 100 100 3.2-3.8 10427=97, 1448/9192=56...(12) HB2 SER 38 - QG2 THR 37 far 0 100 0 - 5.6-5.8 HA ARG 66 - QG2 THR 37 far 0 87 0 - 6.7-7.1 HA GLN 49 - QG2 THR 37 far 0 84 0 - 8.5-9.0 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 1 assignment used, quality = 1.00: HE3 LYS 58 + QG2 THR 37 OK 100 100 100 100 2.7-3.8 9555=99, 1.8/9557=79...(9) Violated in 0 structures by 0.00 A. Peak 9187 from cnoeabs.peaks (2.85, 1.00, 19.20 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.98: HE2 LYS 58 + QG2 THR 37 OK 98 99 100 100 3.2-4.5 9557=99, 1.8/9555=89...(9) HB2 PHE 10 - QG2 THR 37 far 0 70 0 - 6.9-7.5 HB3 ASN 108 - QG2 THR 37 far 0 85 0 - 8.9-24.3 Violated in 2 structures by 0.02 A. Peak 9188 from cnoeabs.peaks (2.24, 1.00, 19.20 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLU 54 + QG2 THR 37 OK 95 95 100 100 3.5-3.8 8343=94, 1.8/8264=75...(12) HB3 GLN 49 - QG2 THR 37 far 0 100 0 - 9.7-10.6 HB3 GLN 72 - QG2 THR 37 far 0 70 0 - 9.8-12.5 Violated in 19 structures by 0.11 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 2.2-2.9 9475=84, 1.8/9192=80...(13) HG2 GLU 110 - QG2 THR 37 far 0 87 0 - 5.8-27.0 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 2 assignments used, quality = 1.00: HB2 SER 38 + HB THR 37 OK 98 99 100 100 4.4-4.7 9181=81, 8273/3.0=76...(11) HA LEU 51 + HB THR 37 OK 97 99 100 98 3.9-4.5 10427/2.1=80...(7) 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 6 assignments used, quality = 1.00: HB2 GLU 54 + QG2 THR 37 OK 100 100 100 100 1.8-2.0 1.8/9189=68...(17) HB3 GLN 27 - QG2 THR 37 far 0 91 0 - 5.2-5.9 HB2 GLN 27 - QG2 THR 37 far 0 94 0 - 5.4-6.2 HB VAL 69 - QG2 THR 37 far 0 96 0 - 5.9-6.8 HB3 LEU 70 - QG2 THR 37 far 0 99 0 - 9.0-10.1 HB2 GLN 72 - QG2 THR 37 far 0 68 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 9193 from cnoeabs.peaks (0.87, 4.59, 72.20 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 51 + HB THR 37 OK 96 99 100 98 4.0-4.9 8156/10395=56...(11) QG2 VAL 25 - HB THR 37 far 0 91 0 - 5.4-6.1 QD1 LEU 12 - HB THR 37 far 0 90 0 - 7.3-8.1 QG1 VAL 69 - HB THR 37 far 0 87 0 - 8.0-8.7 QD1 LEU 109 - HB THR 37 far 0 82 0 - 8.5-23.6 QG2 VAL 103 - HB THR 37 far 0 82 0 - 9.6-13.2 QG1 VAL 103 - HB THR 37 far 0 100 0 - 9.7-11.8 Violated in 8 structures by 0.07 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 1.9-2.4 8146=84, 8279/6480=52...(6) QG1 VAL 102 - HA TYR 39 far 0 63 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 9200 from cnoeabs.peaks (0.11, 4.52, 58.40 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 22 + HA TYR 39 OK 97 98 100 99 3.5-4.1 8129/3.0=64, 8130/3.0=59...(7) QD1 LEU 15 - HA TYR 39 far 0 100 0 - 4.9-7.5 QD1 ILE 61 - HA SER 4 far 0 39 0 - 9.3-17.5 Violated in 8 structures by 0.06 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 2.0-3.6 8129=99, 8130/1.8=78...(8) QD1 LEU 15 + HB2 TYR 39 OK 79 100 90 87 3.1-6.0 8822/2.5=46...(6) Violated in 0 structures by 0.00 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 2.1-4.4 8130=99, 8129/1.8=98...(9) QD1 LEU 15 + HB3 TYR 39 OK 91 99 95 96 3.6-6.7 8822/2.5=66, 8101/4.4=44...(7) QD1 ILE 61 - HB2 ASP 53 far 0 60 0 - 8.6-10.9 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 = 0.59: QE PHE 41 + HB2 TYR 39 OK 59 96 75 83 2.9-6.9 11151/8129=51...(4) HD22 ASN 108 - HB2 TYR 39 far 5 100 5 - 5.3-27.5 H LEU 17 - HB2 TYR 39 far 0 79 0 - 8.8-11.2 Violated in 13 structures by 0.69 A. Peak 9204 from cnoeabs.peaks (6.94, 2.51, 39.77 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.68: QE PHE 41 + HB3 TYR 39 OK 54 82 70 93 3.8-7.6 9203/1.8=86...(3) QD PHE 41 + HB3 TYR 39 OK 30 59 60 85 4.1-7.6 ~9203=64, 8135/8130=56 H ALA 57 - HB2 ASP 53 far 6 41 15 - 5.3-6.7 HD22 ASN 108 - HB3 TYR 39 far 5 96 5 - 4.3-26.9 HZ3 TRP 48 - HB2 ASP 53 far 0 78 0 - 7.9-9.9 H LEU 17 - HB3 TYR 39 far 0 94 0 - 9.8-11.5 Violated in 12 structures by 0.38 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 3.0-4.6 8890=97, 8134/2.2=96...(10) QD1 LEU 15 + QE TYR 39 OK 87 88 100 100 2.7-5.1 2.1/8104=88, 8101=86...(12) 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 2 assignments used, quality = 0.98: QB ALA 47 + HB3 PHE 40 OK 98 98 100 100 1.9-3.9 8307/1.8=83, 9289/2.5=64...(20) HB3 LYS 52 - HB3 PHE 40 far 0 92 0 - 9.4-12.1 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 4 assignments used, quality = 0.98: QB ALA 47 + HB2 PHE 40 OK 98 98 100 100 1.9-3.4 8307=98, 9214/1.8=72...(19) HB2 LYS 88 - HB2 ASP 82 far 0 70 0 - 5.2-7.4 HG LEU 70 - HB3 ASP 65 far 0 84 0 - 8.5-9.0 HB3 LYS 52 - HB2 PHE 40 far 0 92 0 - 9.6-11.7 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 12 assignments used, quality = 0.92: QB ALA 62 + HB3 ASP 65 OK 89 89 100 100 2.0-2.4 8390=99, 9652/1.8=84...(13) HB3 LEU 83 + HB2 ASP 82 OK 29 77 40 95 4.9-6.8 3.1/10577=50...(10) HB2 ARG 66 - HB3 ASP 65 far 13 84 15 - 4.8-6.1 HB2 LEU 55 - HB3 ASP 65 far 0 65 0 - 5.8-8.1 HG2 ARG 44 - HB2 PHE 40 far 0 100 0 - 6.3-10.3 HG13 ILE 67 - HB3 ASP 65 far 0 74 0 - 6.3-6.7 HG3 ARG 44 - HB2 PHE 40 far 0 100 0 - 6.9-10.6 HG13 ILE 77 - HB2 PHE 40 far 0 100 0 - 7.8-9.6 HB3 LYS 58 - HB3 ASP 65 far 0 73 0 - 8.2-9.6 HB3 LEU 109 - HB2 PHE 40 far 0 91 0 - 9.6-31.5 HB3 LYS 13 - HB2 PHE 40 far 0 87 0 - 9.8-11.5 HG13 ILE 77 - HB2 ASP 82 far 0 87 0 - 10.0-11.9 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 2.0-2.8 8902=98, 2.1/8904=94...(20) HB VAL 25 + QD PHE 40 OK 82 100 95 87 5.5-6.4 668/9220=41...(11) HG LEU 55 - QD PHE 40 far 0 68 0 - 7.4-8.5 HB3 LEU 36 - QD PHE 40 far 0 62 0 - 8.3-9.5 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 4 assignments used, quality = 1.00: HB2 LEU 51 + QD PHE 40 OK 100 100 100 100 2.4-5.1 3.1/9220=90...(33) HG LEU 51 + QD PHE 40 OK 94 99 95 100 4.3-6.8 2.1/9220=96...(28) HB VAL 14 - QD PHE 40 far 0 93 0 - 9.4-10.3 HG3 ARG 66 - QD PHE 40 far 0 81 0 - 9.9-13.6 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 100 100 100 100 1.9-5.0 8156/2.2=94...(24) QG2 VAL 25 + QD PHE 40 OK 27 98 35 78 4.9-5.9 2.1/9218=24...(11) QD1 LEU 12 + QD PHE 40 OK 26 98 45 60 4.8-5.7 188/8904=29...(8) QD1 LEU 109 - QD PHE 40 far 0 95 0 - 7.9-20.2 QG1 VAL 69 - QD PHE 40 far 0 64 0 - 8.2-9.2 QD1 LEU 17 - QD PHE 40 far 0 91 0 - 8.3-9.5 QG2 VAL 102 - QD PHE 40 far 0 94 0 - 9.1-10.3 QG1 VAL 103 - QD PHE 40 far 0 95 0 - 9.1-11.3 QG2 VAL 103 - QD PHE 40 far 0 58 0 - 9.2-11.8 HG LEU 15 - QD PHE 40 far 0 95 0 - 9.9-11.4 Violated in 1 structures by 0.01 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 1.9-2.6 2.1/8307=88, 8310/1.8=70...(13) HA ALA 24 + HB2 PHE 40 OK 24 84 35 83 5.0-6.4 8973/6486=39...(8) HA SER 38 - HB2 PHE 40 far 0 98 0 - 7.8-8.5 HA HIS 59 - HB3 ASP 65 far 0 79 0 - 9.5-10.7 HB THR 5 - HB3 ASP 65 far 0 49 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 9223 from cnoeabs.peaks (4.23, 3.40, 41.01 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 47 + HB3 PHE 40 OK 100 100 100 100 2.2-3.2 2.1/9214=79, 8310=77...(14) HA ALA 24 + HB3 PHE 40 OK 42 90 60 78 4.4-6.5 8973/4.1=39, 9224/2.5=32...(7) HA SER 38 - HB3 PHE 40 far 0 99 0 - 7.8-8.5 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 4 assignments used, quality = 1.00: HA ALA 24 + QD PHE 40 OK 99 100 100 100 2.9-3.7 8973/6488=83...(16) HA SER 38 + QD PHE 40 OK 95 96 100 99 6.0-6.3 ~10881=58, ~8271=45...(13) HA ALA 47 + QD PHE 40 OK 83 83 100 100 2.7-3.7 2.1/9289=99, ~8307=85...(20) HA LEU 109 - QD PHE 40 far 0 99 0 - 9.1-27.8 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 2.4-4.0 4.6=100 H PHE 41 + QD PHE 41 OK 95 95 100 100 2.3-3.6 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 3.2-5.0 6494/6503=88, 9229/2.5=69 HA LEU 17 - QD PHE 41 far 0 99 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9229 from cnoeabs.peaks (5.04, 3.03, 42.10 ppm; 5.41 A): 1 out of 3 assignments used, quality = 0.93: HA PHE 40 + HB3 PHE 41 OK 93 96 100 97 4.1-5.6 6494/6502=88, 9228/2.5=78 HA GLN 27 - HE3 LYS 58 far 0 69 0 - 7.1-9.5 HA PRO 35 - HE3 LYS 58 far 0 78 0 - 8.0-10.1 Violated in 5 structures by 0.03 A. Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.05 ppm; 4.91 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 17 + QD PHE 41 OK 97 97 100 100 3.2-4.2 11146/2.2=88...(16) QD2 LEU 17 + QD PHE 41 OK 49 91 55 99 4.7-6.1 ~11146=63, 10830/2.2=56...(13) QD1 LEU 109 - QD PHE 41 far 5 93 5 - 5.0-22.2 QG2 ILE 23 - QD PHE 41 far 0 93 0 - 6.0-7.4 HG LEU 15 - QD PHE 41 far 0 93 0 - 6.1-8.6 QD1 LEU 51 - QD PHE 41 far 0 67 0 - 7.8-11.4 QD1 LEU 12 - QD PHE 41 far 0 87 0 - 9.3-10.6 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 2.1-3.5 11151/2.2=98, 8135=96...(13) QD1 LEU 15 + QD PHE 41 OK 75 95 80 99 4.7-6.4 8102/2.2=88, 8821/3.8=70...(7) 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 2.2-3.2 8132=100, 2.1/8133=72...(11) QD1 LEU 15 - HA PHE 41 far 0 98 0 - 5.6-7.7 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 + HB3 TRP 42 OK 99 100 100 99 1.9-3.8 8308=52, 9282/4.2=48...(14) * QB ALA 47 + HB2 TRP 42 OK 99 100 100 99 1.8-4.8 8308/1.8=50, 8308=48...(15) HB ILE 77 - HB3 TRP 42 far 0 65 0 - 6.7-8.4 HB ILE 77 - HB2 TRP 42 far 0 65 0 - 7.2-8.8 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 4 assignments used, quality = 1.00: QG1 VAL 21 + HB3 TRP 42 OK 95 100 95 100 1.9-6.4 8117=76, 9235/3.8=68...(10) * QG1 VAL 21 + HB2 TRP 42 OK 95 100 95 100 3.2-6.6 8117/1.8=76, 9235/3.8=68...(10) QG2 VAL 76 - HB3 TRP 42 far 0 96 0 - 8.8-11.2 QG2 VAL 76 - HB2 TRP 42 far 0 96 0 - 9.5-11.8 Violated in 1 structures by 0.03 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 1.8-3.5 8294=100, 9267/2.5=85...(13) 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 = 0.76: HA ASN 20 + HD2 PRO 43 OK 76 99 90 85 3.4-7.1 9245/1.8=77...(3) HA ASP 46 - HD2 PRO 43 far 0 77 0 - 7.0-9.5 Violated in 13 structures by 0.33 A. Peak 9245 from cnoeabs.peaks (5.11, 3.86, 49.50 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.76: HA ASN 20 + HD3 PRO 43 OK 76 100 85 89 3.2-7.1 9244/1.8=74...(4) HA ASP 46 - HD3 PRO 43 far 0 90 0 - 6.6-9.3 Violated in 16 structures by 0.47 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 2.1-2.6 2.5=100 HA ALA 22 - HA PRO 43 far 0 98 0 - 7.0-8.9 HA ALA 22 - HB2 SER 38 far 0 51 0 - 9.9-10.6 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 = 0.94: HH2 TRP 80 + HD2 PRO 43 OK 94 99 95 100 2.5-9.3 11129/1.8=97...(9) QD PHE 41 - HD2 PRO 43 lone 0 95 35 1 6.0-7.6 H LEU 17 - HD2 PRO 43 far 0 61 0 - 9.0-12.6 Violated in 1 structures by 0.20 A. Peak 9248 from cnoeabs.peaks (7.22, 3.86, 49.50 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.85: HZ3 TRP 80 + HD3 PRO 43 OK 85 100 85 100 3.1-10.1 2.4/11129=86, ~9247=51...(11) Violated in 6 structures by 0.45 A. Peak 9251 from cnoeabs.peaks (1.47, 3.77, 59.38 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 45 + HA ARG 44 OK 94 100 100 94 4.4-4.7 8293/3.0=70, ~6540=30...(6) HG2 PRO 43 + HA ARG 44 OK 84 100 95 89 3.7-6.1 ~6530=33, 6527/3.0=32...(11) Violated in 1 structures by 0.01 A. Peak 9252 from cnoeabs.peaks (2.38, 2.97, 43.70 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.90: HB2 PHE 41 + HD2 ARG 44 OK 68 100 80 86 2.0-6.8 10896/3.5=49, ~10903=32...(6) HB2 PHE 41 + HD3 ARG 44 OK 68 100 80 86 2.0-7.1 10896/3.5=49, ~10903=32...(6) HG3 GLN 19 - HD3 ARG 44 far 0 99 0 - 7.4-14.5 HG3 GLN 19 - HD2 ARG 44 far 0 99 0 - 7.5-14.3 HB3 LEU 17 - HD2 ARG 44 far 0 91 0 - 8.1-12.9 HB3 LEU 17 - HD3 ARG 44 far 0 91 0 - 8.2-12.3 HG2 GLN 50 - HD2 ARG 44 far 0 100 0 - 8.3-12.8 HG2 GLN 50 - HD3 ARG 44 far 0 100 0 - 9.2-12.2 Violated in 4 structures by 0.17 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 3.9-6.7 9232=99, 6502/10899=83...(5) H TRP 42 + HB2 ARG 44 OK 99 100 100 99 2.9-5.6 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 = 0.97: H PHE 41 + QB ALA 45 OK 88 100 100 89 2.8-4.4 9232/8293=51, 9233=34...(9) H TRP 42 + QB ALA 45 OK 75 98 80 96 4.6-6.3 ~8294=38, ~9240=30...(13) 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 = 0.91: HE3 TRP 42 + HA ASP 46 OK 91 100 95 96 2.6-5.8 9263/6561=62...(8) HE3 TRP 42 - HA ASN 20 far 0 77 0 - 8.2-9.6 Violated in 2 structures by 0.12 A. Peak 9265 from cnoeabs.peaks (7.35, 5.13, 51.71 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.79: HZ3 TRP 42 + HA ASP 46 OK 64 98 70 93 2.9-6.8 2.5/9262=66, 10409=51...(6) H ASN 20 + HA ASN 20 OK 41 41 100 100 2.9-2.9 3.0=100 HE22 GLN 50 - HA ASP 46 far 5 100 5 - 4.8-8.3 HE22 GLN 81 - HA ASN 20 far 0 70 0 - 5.8-12.4 HZ3 TRP 42 - HA ASN 20 far 0 72 0 - 8.5-11.2 HH2 TRP 16 - HA ASN 20 far 0 75 0 - 9.0-10.5 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 4.3-5.0 4.9=100 Violated in 1 structures by 0.00 A. Peak 9270 from cnoeabs.peaks (2.59, 1.47, 21.93 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 46 + QB ALA 45 OK 99 100 100 99 4.0-4.7 6556/6554=76...(6) HB3 ASP 53 - QB ALA 45 far 0 84 0 - 7.9-9.8 Violated in 11 structures by 0.04 A. Peak 9271 from cnoeabs.peaks (2.04, 1.47, 21.93 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 50 + QB ALA 45 OK 99 99 100 100 2.6-4.8 3.5/9393=81...(8) HB2 GLN 49 - QB ALA 45 poor 17 85 20 - 5.4-6.5 HB2 TYR 39 - QB ALA 45 far 0 100 0 - 7.8-9.2 Violated in 1 structures by 0.00 A. Peak 9272 from cnoeabs.peaks (1.60, 4.51, 49.72 ppm; 4.38 A): 2 out of 5 assignments used, quality = 0.92: HB2 ARG 44 + HA ALA 45 OK 90 94 100 96 4.2-5.1 6542/3.0=71, 8293/2.1=62...(7) HG2 ARG 44 + HA ALA 45 OK 22 77 30 94 4.0-6.6 ~8293=47, ~6542=36...(9) HG3 ARG 44 - HA ALA 45 poor 18 73 25 - 3.9-7.1 HB3 PRO 43 - HA ALA 45 far 0 61 0 - 5.9-7.3 HB2 GLN 50 - HA ALA 45 far 0 90 0 - 7.0-8.7 Violated in 10 structures by 0.09 A. Peak 9274 from cnoeabs.peaks (1.42, 5.13, 51.71 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 47 + HA ASP 46 OK 96 100 100 96 4.0-4.1 2.9/6561=69, 8312=66...(9) QB ALA 47 - HA ASN 20 far 0 76 0 - 7.7-8.6 HB ILE 77 - HA ASP 46 far 0 61 0 - 8.6-10.3 HB3 LYS 52 - HA ASP 46 far 0 81 0 - 9.1-11.2 Violated in 20 structures by 0.27 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 4.0-4.7 9270=99, 6554/6556=83...(6) QB ALA 47 + HB2 ASP 46 OK 36 70 55 93 5.2-6.0 8312/3.0=52, ~6561=46...(6) HB3 LEU 51 - HB2 ASP 46 far 0 88 0 - 7.3-10.9 HG2 PRO 43 - HB2 ASP 46 far 0 93 0 - 7.9-11.5 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 1.8-3.5 9370=97, 9371/1.8=84...(11) HG3 GLN 50 + HB2 ASP 46 OK 62 99 100 63 2.6-5.8 9271/9270=47...(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 3.2-4.8 9372=96, 1.8/9370=94...(10) HG3 GLU 54 - HB2 ASP 46 far 0 88 0 - 9.1-12.2 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 2.5-4.2 9373=90, 1.8/9371=80...(9) HG2 GLN 49 + HB3 ASP 46 OK 79 79 100 100 2.1-4.2 9374=67, 2.9/9371=67...(11) HG2 GLN 86 + HB3 ASN 85 OK 61 64 100 96 3.5-5.7 3352/4.4=62, ~10010=48...(10) HB2 GLN 86 - HB3 ASN 85 far 7 71 10 - 5.4-7.4 HG2 GLN 89 - HB3 ASN 85 far 0 56 0 - 8.2-13.3 HG3 GLU 54 - HB3 ASP 46 far 0 99 0 - 9.2-12.6 HG3 GLN 89 - HB3 ASN 85 far 0 43 0 - 9.3-14.8 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 = 0.99: HB2 GLN 49 + HB3 ASP 46 OK 99 99 100 100 1.8-3.4 9371=84, 9370/1.8=73...(10) HG3 GLN 50 + HB3 ASP 46 OK 33 99 70 47 3.0-6.3 9277/1.8=26...(4) 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...(7) QB ALA 47 + HB3 ASP 46 OK 80 88 95 96 5.1-6.0 8312/3.0=67, ~6561=48...(7) HB3 LEU 51 - HB3 ASP 46 far 0 70 0 - 6.9-9.3 HG2 PRO 43 - HB3 ASP 46 far 0 77 0 - 9.1-11.9 HB ILE 77 - HB3 ASP 46 far 0 99 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 9282 from cnoeabs.peaks (8.16, 1.43, 20.20 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.94: HE3 TRP 42 + QB ALA 47 OK 94 100 95 99 2.0-5.4 9263/2.9=70...(11) H PHE 79 - QB ALA 47 far 0 100 0 - 8.6-9.9 H HIS 111 - QB ALA 47 far 0 87 0 - 9.0-26.0 H LEU 70 - QB ALA 47 far 0 96 0 - 9.3-10.3 Violated in 1 structures by 0.05 A. Peak 9283 from cnoeabs.peaks (8.43, 1.43, 20.20 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.98: H TRP 48 + QB ALA 47 OK 98 98 100 100 2.0-2.4 3.6=100 H ALA 22 - QB ALA 47 far 0 77 0 - 5.7-6.4 H ASN 78 - QB ALA 47 far 0 84 0 - 7.3-8.4 H LEU 55 - QB ALA 47 far 0 96 0 - 9.3-10.3 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 2.9-3.7 5.0/8303=57, 4.9/8305=57...(8) H ALA 45 + QB ALA 47 OK 56 70 100 81 4.4-5.2 ~8295=43, ~8301=34...(7) 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 3.7-4.7 9211=84, 3.0/10401=81...(13) Violated in 0 structures by 0.00 A. Peak 9288 from cnoeabs.peaks (7.13, 4.23, 54.83 ppm; 5.30 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 40 + HA ALA 47 OK 100 100 100 100 2.7-3.7 9289/2.1=93, 2.5/8310=85...(20) HZ PHE 40 - HA ALA 47 far 6 57 10 - 6.1-7.0 HD1 TRP 16 - HA LEU 109 far 0 50 0 - 7.4-25.3 QD PHE 40 - HA LEU 109 far 0 66 0 - 9.1-27.8 HZ PHE 40 - HA LEU 109 far 0 31 0 - 9.3-31.6 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 2.6-4.1 2.5/8307=77, 2.5/9214=68...(25) HZ PHE 40 - QB ALA 47 far 0 79 0 - 6.2-7.4 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 1.9-2.6 1.8/8310=85, 9216/2.1=79...(13) 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 = 0.94: QG1 VAL 21 + QB ALA 47 OK 94 99 100 96 4.1-5.1 9976/10789=65, 8867=62...(8) QG2 VAL 76 - QB ALA 47 far 0 100 0 - 7.3-7.8 QD2 LEU 55 - QB ALA 47 far 0 71 0 - 7.9-9.2 Violated in 9 structures by 0.10 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 3.3-4.2 9914=98, 8498/8478=68...(15) HA TRP 48 + HD1 TRP 48 OK 87 87 100 100 2.7-3.1 4.6=89, 9319/8506=51...(11) HA ILE 67 - HD1 TRP 48 far 0 100 0 - 8.2-9.1 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 3.0-3.5 8316=98, 3.0/9352=72...(8) HA LEU 51 - HE3 TRP 48 far 0 84 0 - 8.3-9.0 HA ARG 66 - HE3 TRP 60 far 0 47 0 - 9.1-10.1 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 = 0.48: HA ILE 61 + HE3 TRP 60 OK 48 51 100 94 2.8-3.7 11085/2.5=62...(10) HB3 SER 4 - HE3 TRP 60 far 0 35 0 - 8.9-18.0 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 2.7-3.1 4.6=74, 8746/9318=47...(11) HE21 GLN 49 - HA TRP 48 far 0 75 0 - 6.8-8.6 HD22 ASN 78 - HA TRP 48 far 0 81 0 - 9.7-12.1 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 4.4-4.8 4.7=100 HH2 TRP 42 - HA TRP 48 far 0 99 0 - 6.2-10.1 HZ2 TRP 48 - HA TRP 48 far 0 68 0 - 6.5-6.7 Violated in 1 structures by 0.00 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 - 8.3-9.0 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 3.6-3.9 9404=92, 6631/9424=64...(11) H GLU 54 - HA TRP 48 far 0 61 0 - 7.5-8.3 H VAL 69 - HA TRP 48 far 0 99 0 - 9.7-10.5 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 - 8.6-9.2 H ASN 78 - HA TRP 48 far 0 81 0 - 8.8-9.7 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 4.4-4.8 5.6=100 H ALA 73 + HD1 TRP 48 OK 88 88 100 100 4.3-4.8 2.9/8478=99, 9894=88...(11) H ASP 53 - HD1 TRP 48 far 0 93 0 - 8.2-9.6 H LEU 55 - HD1 TRP 48 far 0 59 0 - 9.9-11.0 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 - 6.5-7.8 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 96 99 100 97 3.3-3.8 8495/9405=55...(8) HB3 LEU 51 + HA TRP 48 OK 74 75 100 99 2.5-4.7 3.1/9405=55, 9403=43...(13) HG LEU 12 - HA TRP 48 far 0 98 0 - 8.0-9.1 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 8303/9318=71, 5.0=63...(9) HB3 LYS 52 - HA TRP 48 far 8 81 10 - 4.9-7.8 HG LEU 70 - HA TRP 48 far 0 100 0 - 6.0-7.4 HB ILE 77 - HA TRP 48 far 0 61 0 - 6.3-7.1 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: HB2 LEU 51 + HA TRP 48 OK 99 99 100 100 2.6-4.7 1.8/9403=67, 3.1/9405=65...(9) HG LEU 51 + HA TRP 48 OK 84 100 85 99 3.9-5.5 2.1/9405=79, 3.0/9403=55...(10) HG3 ARG 66 - HA TRP 48 far 0 93 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 9317 from cnoeabs.peaks (0.86, 3.58, 62.67 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 51 + HA TRP 48 OK 100 100 100 100 3.0-5.5 2.1/9405=93...(10) QD1 LEU 12 + HA TRP 48 OK 77 99 100 78 5.0-5.8 188/8058=42...(6) QG2 VAL 25 - HA TRP 48 far 10 99 10 - 5.8-6.3 QG1 VAL 69 - HA TRP 48 far 0 65 0 - 8.0-9.2 QG2 VAL 102 - HA TRP 48 far 0 95 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 9318 from cnoeabs.peaks (0.76, 3.58, 62.67 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 23 + HA TRP 48 OK 100 100 100 100 2.0-2.8 8058=95, 8744/3.0=46...(17) HG2 LYS 52 - HA TRP 48 far 0 65 0 - 4.9-6.7 QG2 VAL 69 - HA TRP 48 far 0 90 0 - 5.9-7.1 HB3 LEU 55 - HA TRP 48 far 0 98 0 - 9.6-11.4 QD2 LEU 36 - HA TRP 48 far 0 71 0 - 9.6-10.6 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 2 assignments used, quality = 1.00: QD1 ILE 77 + HA TRP 48 OK 100 100 100 100 3.1-3.7 8546/9318=70...(12) QD2 LEU 12 - HA TRP 48 far 0 59 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 9320 from cnoeabs.peaks (0.47, 3.58, 62.67 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 51 + HA TRP 48 OK 98 99 100 100 2.3-3.7 9405=94, 1477/9403=47...(16) HB2 LYS 52 + HA TRP 48 OK 45 100 60 75 4.5-8.1 4.0/9424=43...(8) HG12 ILE 77 - HA TRP 48 far 0 70 0 - 5.5-6.6 QD1 LEU 55 - HA TRP 48 far 0 68 0 - 6.9-7.9 QG2 VAL 14 - HA TRP 48 far 0 65 0 - 7.1-8.2 Violated in 0 structures by 0.00 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 3.5-4.3 8509=100, 9322/1.8=69...(11) HB2 PRO 43 - HB2 TRP 48 far 0 100 0 - 8.7-11.5 Violated in 6 structures by 0.04 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 2.1-2.8 8509/1.8=91, 9319/3.0=67...(12) QD2 LEU 12 - HB3 TRP 48 far 0 59 0 - 7.1-8.4 HB2 PRO 43 - HB3 TRP 48 far 0 100 0 - 8.8-11.5 Violated in 0 structures by 0.00 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 1.8-2.1 8478=99, 9345/2.6=65...(15) HB3 LEU 51 - HD1 TRP 48 far 0 61 0 - 5.1-6.4 HG LEU 12 - HD1 TRP 48 far 0 100 0 - 7.4-8.6 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 2.2-3.2 8506=100, 8509/3.9=65...(10) Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 5.62 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HD1 TRP 48 OK 100 100 100 100 3.1-3.8 8746=100, 8546/8506=93...(13) QG2 VAL 69 + HD1 TRP 48 OK 56 94 60 100 5.8-7.0 8449/8478=89...(6) HG2 LYS 52 - HD1 TRP 48 far 7 73 10 - 6.0-8.3 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 3.1-4.4 9410/9405=80...(16) 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 3.3-4.5 9350/2.6=100, 9842=99...(19) 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 2.8-3.8 10480=100, 2.1/9840=74...(21) QD1 LEU 55 - HZ2 TRP 48 far 0 99 0 - 7.3-8.2 Violated in 0 structures by 0.00 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 3.2-4.7 10480/2.5=91...(17) QD1 LEU 55 - HH2 TRP 48 far 0 77 0 - 8.0-9.3 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 2.0-3.0 9834=85, 9344/2.8=72...(21) HG13 ILE 67 - HZ2 TRP 48 far 0 100 0 - 7.2-8.5 HB2 ARG 66 - HZ2 TRP 48 far 0 97 0 - 7.5-10.0 HG13 ILE 77 - HZ2 TRP 48 far 0 77 0 - 8.9-10.3 HB2 LEU 55 - HZ2 TRP 48 far 0 100 0 - 9.0-11.5 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 3.6-4.9 9434=99, 3.0/9439=82...(21) HG3 ARG 66 - HH2 TRP 48 far 0 69 0 - 6.5-9.4 Violated in 2 structures by 0.02 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 2.3-5.0 1.8/9439=100...(21) HB2 TRP 48 + HH2 TRP 48 OK 82 89 100 92 6.2-6.3 5.3/9310=61, 7.3=44...(6) HD2 ARG 66 - HH2 TRP 48 far 0 98 0 - 6.9-9.2 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 2.3-3.9 9439=98, 9440/2.4=87...(22) HD3 ARG 66 - HH2 TRP 48 far 0 82 0 - 7.6-10.8 HB2 ASN 71 - HH2 TRP 48 far 0 97 0 - 7.9-9.8 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 4.5-6.3 9434/2.5=99, 9435/4.3=84...(18) HG3 ARG 66 - HZ2 TRP 48 poor 18 88 40 50 6.1-9.0 9712/10480=49 HB2 LEU 12 - HZ2 TRP 48 far 0 84 0 - 9.7-10.9 Violated in 2 structures by 0.03 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 2.5-3.7 1.8/9430=100...(26) HG3 ARG 66 - HZ3 TRP 48 far 0 77 0 - 7.9-10.7 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 3.1-4.4 9840=98, 2.1/10480=90...(23) 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 4.1-4.7 2.5/8316=85...(10) H ALA 57 - HA LEU 51 far 0 45 0 - 7.6-8.2 HZ3 TRP 48 - HA LEU 51 far 0 71 0 - 9.5-10.5 H ALA 57 - HA GLN 49 far 0 73 0 - 9.6-10.6 Violated in 14 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 - 6.4-7.0 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 2.2-2.8 3.9=97, 9367/1.8=78...(9) H ARG 44 - HB2 GLN 49 far 0 91 0 - 9.8-11.2 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 4.4-5.2 8316/3.0=89, 9359/1.8=89...(5) HH2 TRP 42 - HB2 GLN 49 far 5 99 5 - 5.8-10.9 Violated in 3 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 3.4-4.8 8316/3.0=82, 9357/1.8=70...(6) HH2 TRP 42 - HB3 GLN 49 far 0 99 0 - 5.9-11.8 Violated in 1 structures by 0.00 A. Peak 9360 from cnoeabs.peaks (7.58, 2.30, 33.25 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: H GLN 49 + HG2 GLN 49 OK 99 99 100 100 3.4-4.6 9361/1.8=80...(13) H ARG 44 - HG2 GLN 49 far 0 97 0 - 9.8-13.0 Violated in 16 structures by 0.20 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 1.8-4.4 9360/1.8=73, 9366=69...(12) HD22 ASN 87 - HG2 GLN 19 far 0 32 0 - 8.3-18.8 H ARG 44 - HG3 GLN 49 far 0 97 0 - 9.4-13.2 Violated in 13 structures by 0.07 A. Peak 9369 from cnoeabs.peaks (3.17, 3.46, 57.68 ppm; 5.09 A): 3 out of 7 assignments used, quality = 1.00: HA LYS 52 + HA GLN 49 OK 97 97 100 100 5.1-5.9 3.0/1356=85, 3.8/9421=69...(11) HB3 ASP 46 + HA GLN 49 OK 95 100 95 100 4.4-6.2 9373/3.0=71, 9371/3.0=68...(9) HA LYS 52 + HA LEU 51 OK 66 66 100 100 4.8-4.8 ~6631=51, ~6637=51...(16) HB3 ASP 46 - HA LEU 51 far 0 72 0 - 7.9-10.4 HB2 TRP 42 - HA GLN 49 far 0 100 0 - 8.4-10.6 HB3 TRP 42 - HA GLN 49 far 0 100 0 - 8.6-11.7 HB3 TRP 42 - HA LEU 51 far 0 72 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 9370 from cnoeabs.peaks (2.57, 2.06, 28.17 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.97: HB2 ASP 46 + HB2 GLN 49 OK 97 98 100 100 1.8-3.5 1.8/9371=79, 9372/1.8=67...(11) HB3 ASP 53 - HB2 GLN 49 far 10 99 10 - 5.4-7.6 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 1.8-3.4 1.8/9370=79, 9280=72...(10) HB2 TRP 42 - HB2 GLN 49 far 0 95 0 - 6.6-8.7 HB3 TRP 42 - HB2 GLN 49 far 0 95 0 - 7.2-10.3 HA LYS 52 - HB2 GLN 49 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 9372 from cnoeabs.peaks (2.57, 2.25, 28.17 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 46 + HB3 GLN 49 OK 98 98 100 100 3.2-4.8 9370/1.8=91, 1.8/9373=87...(10) HB3 ASP 53 - HB3 GLN 49 far 15 99 15 - 4.8-8.3 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 2.5-4.2 9371/1.8=77, 1.8/9372=73...(9) HA LYS 52 - HB3 GLN 49 far 0 97 0 - 7.2-8.0 HB2 TRP 42 - HB3 GLN 49 far 0 100 0 - 8.2-10.0 HB3 TRP 42 - HB3 GLN 49 far 0 100 0 - 8.4-11.2 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 2.1-4.2 9371/2.9=74...(11) HB2 TRP 42 - HG2 GLN 49 far 0 95 0 - 6.7-10.9 HB3 TRP 42 - HG2 GLN 49 far 0 95 0 - 7.7-12.5 HA LYS 52 - HG2 GLN 49 far 0 100 0 - 8.2-9.7 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 = 0.82: HB3 ASP 46 + HG3 GLN 49 OK 82 82 100 99 2.2-5.3 ~9370=57, ~9372=51...(11) HB2 TRP 42 - HG3 GLN 49 far 4 85 5 - 5.7-10.7 HB3 TRP 42 - HG3 GLN 49 far 0 85 0 - 6.5-12.4 Violated in 1 structures by 0.01 A. Peak 9385 from cnoeabs.peaks (7.08, 1.63, 28.67 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.99: QE PHE 40 + HB2 GLN 50 OK 92 93 100 99 2.3-4.3 2.2/10752=66, ~10754=57...(12) HZ PHE 40 + HB2 GLN 50 OK 85 100 100 85 3.2-5.3 3.8/10752=50...(8) HD2 HIS 59 - HD2 LYS 58 far 0 55 0 - 5.9-9.7 HH2 TRP 48 - HG13 ILE 67 far 0 80 0 - 7.5-9.4 HZ PHE 40 - HD2 LYS 58 far 0 97 0 - 8.2-10.2 QE PHE 40 - HD2 LYS 58 far 0 88 0 - 8.5-10.3 HD21 ASN 68 - HG13 ILE 67 far 0 56 0 - 8.8-9.1 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 92 100 95 97 3.9-6.2 3.8/10754=71...(9) QE PHE 40 + HB3 GLN 50 OK 89 90 100 100 2.6-5.1 2.2/10754=91, ~10752=62...(13) QD PHE 40 + HB3 GLN 50 OK 61 61 100 100 2.7-4.9 10754=65, 10752/1.8=57...(17) Violated in 0 structures by 0.00 A. Peak 9387 from cnoeabs.peaks (7.11, 2.39, 34.36 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 40 + HG2 GLN 50 OK 99 99 100 100 2.9-4.9 9388/1.8=89...(14) HZ PHE 40 - HG2 GLN 50 poor 17 85 25 81 4.1-7.1 ~9385=29, 10767/3.0=25...(7) Violated in 0 structures by 0.00 A. Peak 9388 from cnoeabs.peaks (7.11, 2.04, 34.36 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 40 + HG3 GLN 50 OK 98 99 100 100 3.1-5.2 10754/3.0=78...(14) HZ PHE 40 - HG3 GLN 50 far 4 85 5 - 5.7-6.8 Violated in 2 structures by 0.01 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 2.9-5.3 8296/3.5=72, 9271/1.8=69...(6) QB ALA 47 + HG2 GLN 50 OK 45 70 65 100 3.9-5.6 2.1/10414=70...(10) HB3 LEU 51 - HG2 GLN 50 far 4 88 5 - 4.4-8.3 QB ALA 57 - HG2 GLN 50 far 0 92 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 9392 from cnoeabs.peaks (1.46, 2.04, 34.36 ppm; 4.81 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 45 + HG3 GLN 50 OK 98 99 100 100 2.6-4.8 9271=97, 8296/3.5=79...(8) QB ALA 47 + HG3 GLN 50 OK 54 77 70 100 3.6-6.4 2.1/10415=73...(12) HB3 LEU 51 - HG3 GLN 50 far 4 82 5 - 4.2-8.1 QB ALA 57 - HG3 GLN 50 far 0 96 0 - 8.8-10.4 HG LEU 70 - HG3 GLN 50 far 0 77 0 - 9.9-12.7 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 3 assignments used, quality = 0.99: QD1 ILE 61 + HD2 LYS 58 OK 99 99 100 100 2.9-4.0 10768/1.8=77...(29) QB ALA 22 - HB2 GLN 50 far 0 58 0 - 7.5-9.4 QD1 ILE 61 - HG13 ILE 67 far 0 81 0 - 8.4-9.5 Violated in 4 structures by 0.05 A. Peak 9398 from cnoeabs.peaks (0.76, 1.10, 40.21 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.99: QD1 ILE 23 + HB2 LEU 51 OK 99 100 100 100 2.8-4.0 9399/1.8=71, 8144/3.1=53...(13) QG2 VAL 69 - HB2 LEU 51 far 9 94 10 - 4.2-5.9 HG2 LYS 52 - HB2 LEU 51 far 7 73 10 - 3.5-7.0 QD2 LEU 36 - HB2 LEU 51 far 0 79 0 - 6.6-8.6 HB3 LEU 55 - HB2 LEU 51 far 0 99 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 9399 from cnoeabs.peaks (0.75, 1.48, 40.21 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 23 + HB3 LEU 51 OK 100 100 100 100 2.3-5.0 9398/1.8=81...(16) QG2 VAL 69 - HB3 LEU 51 far 13 84 15 - 3.1-6.0 QD2 LEU 36 - HB3 LEU 51 far 0 63 0 - 5.9-8.6 HB3 LEU 55 - HB3 LEU 51 far 0 96 0 - 6.3-9.0 Violated in 3 structures by 0.05 A. Peak 9400 from cnoeabs.peaks (0.76, 1.11, 26.59 ppm; 4.45 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 23 + HG LEU 51 OK 95 100 95 100 4.0-5.8 9398/3.0=68, 9399/3.0=65...(13) QG2 VAL 69 + HG LEU 51 OK 89 90 100 99 3.1-4.2 11169/2.1=89, 10474=57...(14) HG2 LYS 52 + HG LEU 51 OK 46 65 90 77 3.7-7.5 9413/9409=32...(7) HB3 LEU 55 - HG LEU 51 far 5 98 5 - 5.2-7.5 QD2 LEU 36 - HG LEU 51 far 4 71 5 - 5.2-7.3 QD1 ILE 11 - HG LEU 51 far 0 99 0 - 9.8-11.9 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 8 assignments used, quality = 0.99: QG2 VAL 69 + QD2 LEU 51 OK 96 100 100 96 2.5-3.2 11169=82, 8449/8495=27...(13) QD1 ILE 23 + QD2 LEU 51 OK 82 90 95 97 2.0-3.5 8144=53, 2.1/8932=36...(21) QG2 ILE 23 - QD2 LEU 51 far 0 82 0 - 3.9-5.3 HG2 LYS 52 - QD2 LEU 51 far 0 95 0 - 4.4-6.7 QD2 LEU 36 - QD2 LEU 51 far 0 97 0 - 5.4-6.6 HB3 LEU 55 - QD2 LEU 51 far 0 100 0 - 5.8-7.5 QD1 ILE 67 - QD2 LEU 51 far 0 85 0 - 6.4-7.2 QD1 ILE 11 - QD2 LEU 51 far 0 99 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 9402 from cnoeabs.peaks (0.78, 0.86, 23.70 ppm; 2.40 A): 4 out of 27 assignments used, quality = 0.96: QG2 VAL 69 + QD1 LEU 51 OK 72 100 90 80 2.3-4.7 11169/2.1=45, 2186=22...(11) QD1 ILE 23 + QD1 LEU 12 OK 64 80 100 80 2.7-3.3 188=43, 650/10845=14...(15) QG2 VAL 69 + QG2 VAL 25 OK 48 83 100 58 1.9-2.8 11169/1480=13...(14) QG2 ILE 23 + QD1 LEU 12 OK 25 72 45 76 3.1-3.8 2.1/10289=21...(13) QD1 ILE 23 - QD1 LEU 51 far 9 90 10 - 2.1-5.1 QG2 VAL 69 - QD1 LEU 12 far 0 94 0 - 3.6-4.8 QD2 LEU 36 - QD1 LEU 51 far 0 97 0 - 3.7-6.0 HB3 LEU 55 - QD1 LEU 51 far 0 100 0 - 3.8-8.0 QD2 LEU 36 - QG2 VAL 25 far 0 77 0 - 3.8-4.8 QD1 ILE 23 - QG2 VAL 25 far 0 68 0 - 4.1-4.8 QG2 ILE 23 - QD1 LEU 51 far 0 82 0 - 4.2-6.8 HG2 LYS 52 - QD1 LEU 51 far 0 95 0 - 4.4-6.3 QG2 ILE 23 - QG2 VAL 25 far 0 61 0 - 5.5-5.8 HB3 LEU 55 - QG2 VAL 25 far 0 81 0 - 5.5-6.5 QD1 ILE 11 - QG2 VAL 25 far 0 80 0 - 5.9-6.4 QD1 ILE 67 - QD1 LEU 51 far 0 85 0 - 6.2-8.6 QD2 LEU 36 - QD1 LEU 12 far 0 88 0 - 6.3-7.3 HG2 LYS 52 - QG2 VAL 25 far 0 74 0 - 6.6-8.2 QD1 ILE 11 - QD1 LEU 12 far 0 91 0 - 7.0-7.3 QD1 ILE 67 - QG2 VAL 25 far 0 64 0 - 7.0-7.7 HG2 LYS 52 - QD1 LEU 12 far 0 86 0 - 7.4-9.7 QD1 ILE 11 - QD1 LEU 51 far 0 99 0 - 7.7-9.3 QD1 ILE 67 - QD1 LEU 12 far 0 75 0 - 7.9-8.7 HB3 LEU 55 - QD1 LEU 12 far 0 93 0 - 8.1-9.6 QG2 ILE 28 - QG2 VAL 25 far 0 82 0 - 8.7-8.9 QD2 LEU 109 - QD1 LEU 51 far 0 90 0 - 9.1-20.2 QD2 LEU 109 - QG2 VAL 25 far 0 68 0 - 10.0-19.5 Violated in 1 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 2.5-4.7 9405/1477=77...(13) HA ILE 67 - HB3 LEU 51 far 0 82 0 - 6.9-10.4 Violated in 0 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 2.3-3.7 9320=68, 9403/1477=49...(16) HA THR 74 - QD2 LEU 51 far 0 63 0 - 6.0-7.0 HA ILE 67 - QD2 LEU 51 far 0 93 0 - 6.2-6.9 HA GLU 56 - QD2 LEU 51 far 0 63 0 - 8.9-10.0 Violated in 0 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 3.0-4.4 9410/3.1=87...(17) 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 2.0-4.3 9410/1477=87...(19) 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 1.8-4.4 9410/2.1=92...(22) Violated in 1 structures by 0.02 A. Peak 9410 from cnoeabs.peaks (-0.14, 0.48, 25.53 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QD2 LEU 51 OK 100 100 100 100 1.8-2.9 11287/2.1=49...(23) Violated in 0 structures by 0.00 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 1.9-4.2 2.1/10431=96...(27) 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 100 100 100 100 2.5-3.7 2.1/8464=60, 9502=47...(25) QD1 LEU 55 + HA LYS 52 OK 72 98 95 78 3.2-4.2 9502=34, 6706/1501=28...(12) 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 1.8-4.6 2.1/10432=94...(23) 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 1.9-4.9 2.1/10433=95...(19) Violated in 1 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 3.0-5.5 2.1/10434=95...(25) Violated in 1 structures by 0.02 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 2.8-4.4 2.1/8333=96, 9415/1.8=83...(26) 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 3.9-5.2 2.1/9442=94, 9418/1.8=74...(16) Violated in 1 structures by 0.00 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 2.7-5.7 9417/1.8=85, ~9442=78...(16) QD2 LEU 70 - HB2 PHE 10 far 0 91 0 - 6.7-8.6 Violated in 1 structures by 0.02 A. Peak 9419 from cnoeabs.peaks (0.42, 2.80, 41.80 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 70 + HE3 LYS 52 OK 95 100 95 100 2.1-4.6 9442/1.8=61...(18) QD1 LEU 55 + HB2 PHE 10 OK 58 87 75 89 3.8-5.1 8451/8453=58...(15) QD1 LEU 55 - HE3 LYS 52 far 0 98 0 - 6.5-8.3 QD1 LEU 70 - HB2 PHE 10 far 0 92 0 - 7.4-8.9 QD2 LEU 15 - HE3 LYS 84 far 0 86 0 - 9.9-13.8 Violated in 15 structures by 0.06 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 4.8-4.8 ~6631=56, ~6637=56...(16) HA GLN 49 + HA LYS 52 OK 98 98 100 100 5.1-5.9 1356/3.0=88, 9421/3.8=72...(11) HA ARG 66 + HA LYS 52 OK 80 99 95 85 5.1-6.3 8455/1503=28...(9) Violated in 0 structures by 0.00 A. Peak 9421 from cnoeabs.peaks (3.46, 0.79, 23.91 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 49 + HG2 LYS 52 OK 98 100 100 98 2.6-4.7 1356/2.9=72...(9) HA LEU 51 - HG2 LYS 52 far 5 98 5 - 5.3-6.7 HA ARG 66 - HG2 LYS 52 far 0 100 0 - 6.7-9.6 Violated in 1 structures by 0.01 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 1.9-3.2 10906=74, 1356/3.4=68...(13) HA LEU 51 - HD2 LYS 52 far 0 100 0 - 7.2-8.0 HA ARG 66 - HD2 LYS 52 far 0 94 0 - 9.2-11.2 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 2.2-2.9 9422/1.8=94, 1356/3.4=72...(13) HA LEU 51 - HD3 LYS 52 far 0 97 0 - 6.9-7.5 HA ARG 66 - HD3 LYS 52 far 0 84 0 - 8.7-10.1 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 5 assignments used, quality = 0.60: HA SER 9 + HB2 PHE 10 OK 60 66 100 92 4.6-4.8 3.6/6073=56, 8697/2.5=50...(7) HA GLN 19 - HE3 LYS 84 poor 11 99 30 38 3.5-10.5 10513/11007=37 HA GLN 89 - HE3 LYS 84 far 0 99 0 - 6.1-11.3 HA ASN 68 - HB2 PHE 10 far 0 89 0 - 7.4-8.5 HA LYS 88 - HE3 LYS 84 far 0 99 0 - 7.6-11.8 Violated in 20 structures by 0.75 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 82 82 100 99 5.1-5.4 6631/3.0=78, 6658/3.6=64...(9) H GLU 54 + HA LYS 52 OK 75 75 100 99 3.9-4.2 6680/3.6=69, 6654/3.0=68...(8) H VAL 69 - HA LYS 52 far 0 96 0 - 7.6-8.6 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 2.4-4.1 8319=98, 1.7/8318=98...(13) H ALA 47 - HD2 LYS 52 far 0 77 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 9428 from cnoeabs.peaks (7.31, 1.24, 30.05 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.69: HE3 TRP 48 + HD2 LYS 52 OK 69 70 100 100 2.8-4.5 2.5/9430=86, ~9435=63...(14) HZ2 TRP 48 - HD2 LYS 52 far 10 97 10 - 4.7-7.0 HH2 TRP 42 - HD2 LYS 52 far 0 77 0 - 8.0-13.4 HZ3 TRP 42 - HD2 LYS 52 far 0 77 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 9429 from cnoeabs.peaks (7.07, 1.24, 30.05 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 48 - HD2 LYS 52 far 15 100 15 - 3.7-5.6 QE PHE 40 - HD2 LYS 52 far 0 100 0 - 8.3-9.6 HZ PHE 40 - HD2 LYS 52 far 0 95 0 - 9.6-10.8 Violated in 18 structures by 1.03 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 2.4-4.0 9435/1.8=64, 9440/3.0=62...(26) H ALA 57 - HD2 LYS 52 far 0 65 0 - 9.1-10.6 Violated in 0 structures by 0.00 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 2.2-4.0 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 2 assignments used, quality = 0.99: HE22 GLN 49 + HD3 LYS 52 OK 99 99 100 100 3.1-4.3 8319/1.8=94, 9377=91...(13) H ALA 47 - HD3 LYS 52 far 0 68 0 - 8.1-9.9 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 4 assignments used, quality = 0.96: HZ2 TRP 48 + HD3 LYS 52 OK 84 94 90 100 4.5-6.3 2.5/9434=76, 4.3/9435=52...(17) HE3 TRP 48 + HD3 LYS 52 OK 77 77 100 100 2.6-4.1 2.5/9435=76, 9428/1.8=67...(16) HH2 TRP 42 - HD3 LYS 52 far 0 84 0 - 7.9-12.8 HZ3 TRP 42 - HD3 LYS 52 far 0 70 0 - 8.9-11.6 Violated in 0 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 3.6-4.9 9439/3.0=68, 2.4/9435=67...(21) QE PHE 40 - HD3 LYS 52 far 0 99 0 - 8.3-9.4 HZ PHE 40 - HD3 LYS 52 far 0 98 0 - 9.5-10.7 Violated in 7 structures by 0.11 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 2.5-3.7 2.4/9434=67, 9430/1.8=64...(26) H ALA 57 - HD3 LYS 52 far 0 95 0 - 9.3-10.8 Violated in 0 structures by 0.00 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 2.7-4.2 8318/1.8=94, 9376=87...(13) Violated in 0 structures by 0.00 A. Peak 9437 from cnoeabs.peaks (7.82, 2.94, 41.80 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.93: HE22 GLN 49 + HE2 LYS 52 OK 93 98 95 100 3.8-5.7 1.7/9441=84, 8319/3.0=77...(9) HD22 ASN 71 - HE2 LYS 52 far 0 77 0 - 9.1-11.7 H ARG 66 - HE2 LYS 52 far 0 98 0 - 9.5-11.3 Violated in 15 structures by 0.26 A. Peak 9438 from cnoeabs.peaks (7.31, 2.94, 41.80 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.96: HZ2 TRP 48 + HE2 LYS 52 OK 87 97 90 100 3.7-5.6 2.5/9439=83...(15) HE3 TRP 48 + HE2 LYS 52 OK 66 70 95 100 3.8-5.6 2.5/9440=77, 4.3/9439=56...(15) HH2 TRP 42 - HE2 LYS 52 far 0 77 0 - 9.2-14.7 Violated in 1 structures by 0.03 A. Peak 9439 from cnoeabs.peaks (7.08, 2.94, 41.80 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 48 + HE2 LYS 52 OK 100 100 100 100 2.3-3.9 2.4/9440=57, 9434/3.0=48...(22) Violated in 1 structures by 0.02 A. Peak 9440 from cnoeabs.peaks (6.95, 2.94, 41.80 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.98: HZ3 TRP 48 + HE2 LYS 52 OK 98 99 100 100 2.0-3.9 2.4/9439=72, 9444/1.8=63...(20) HD2 HIS 7 - HE3 LYS 31 far 0 98 0 - 9.2-17.2 H ALA 57 - HE2 LYS 52 far 0 81 0 - 9.7-11.5 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 3.1-5.0 8318/3.0=78...(10) HD1 TRP 48 - HE2 LYS 52 far 0 61 0 - 7.0-8.7 Violated in 4 structures by 0.07 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 2.5-4.2 10434/3.0=57...(16) QD1 LEU 55 - HE2 LYS 52 far 0 100 0 - 6.8-8.4 Violated in 3 structures by 0.01 A. Peak 9444 from cnoeabs.peaks (6.93, 2.80, 41.80 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.99: HZ3 TRP 48 + HE3 LYS 52 OK 99 99 100 100 2.7-4.3 9440/1.8=61, 9430/3.0=53...(20) HE22 GLN 19 - HE3 LYS 84 far 0 98 0 - 5.2-13.2 HE21 GLN 72 - HB2 PHE 10 far 0 71 0 - 7.0-10.1 H LEU 17 - HE3 LYS 84 far 0 98 0 - 8.5-13.4 HD2 HIS 7 - HB2 PHE 10 far 0 72 0 - 8.7-14.8 QD PHE 41 - HE3 LYS 84 far 0 76 0 - 9.7-13.5 Violated in 8 structures by 0.06 A. Peak 9445 from cnoeabs.peaks (7.07, 2.80, 41.80 ppm; 3.64 A): 3 out of 5 assignments used, quality = 0.95: QD PHE 10 + HB2 PHE 10 OK 72 72 100 100 2.5-2.6 2.5=100 HH2 TRP 48 + HE3 LYS 52 OK 60 99 60 100 2.3-5.0 9439/1.8=73, 2.4/9444=58...(21) HD21 ASN 68 + HB2 PHE 10 OK 52 87 100 60 3.0-4.3 8447/8453=36...(5) HE22 GLN 72 - HB2 PHE 10 far 0 91 0 - 6.4-10.5 QE PHE 40 - HE3 LYS 52 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9446 from cnoeabs.peaks (7.29, 2.80, 41.80 ppm; 4.18 A): 0 out of 11 assignments used, quality = 0.00: HE22 GLN 81 - HE3 LYS 84 poor 19 57 60 56 2.4-6.7 ~9770=21, 1.7/10974=15...(8) HE3 TRP 80 - HE3 LYS 84 far 15 98 15 - 4.0-7.4 HZ2 TRP 48 - HE3 LYS 52 far 13 84 15 - 3.4-6.9 HE3 TRP 48 - HE3 LYS 52 far 9 90 10 - 4.4-5.7 HZ PHE 10 - HB2 PHE 10 far 0 72 0 - 5.8-5.8 H ASN 20 - HE3 LYS 84 far 0 93 0 - 5.9-11.8 HH2 TRP 42 - HE3 LYS 84 far 0 92 0 - 6.6-14.2 HH2 TRP 60 - HB2 PHE 10 far 0 55 0 - 6.7-8.1 HE22 GLN 86 - HE3 LYS 84 far 0 87 0 - 6.9-11.1 HE3 TRP 60 - HB2 PHE 10 far 0 91 0 - 8.3-9.4 QE PHE 79 - HE3 LYS 84 far 0 96 0 - 8.9-12.3 Violated in 5 structures by 0.05 A. Peak 9447 from cnoeabs.peaks (6.99, 4.10, 57.09 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.99: H ALA 57 + HA ASP 53 OK 99 99 100 100 4.1-4.5 6729=99, 6733/1599=83...(9) QE PHE 41 - HA GLU 110 poor 12 47 25 - 3.1-31.5 HD22 ASN 108 - HA GLU 110 far 3 34 10 - 5.4-10.4 H LYS 58 - HA ASP 53 far 0 90 0 - 6.5-6.9 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 8 assignments used, quality = 0.99: QB ALA 57 + HA ASP 53 OK 97 97 100 100 4.3-4.9 6740/6729=89...(5) HB3 LYS 52 + HA ASP 53 OK 71 73 100 97 3.8-5.6 ~6662=62, 1527/3.0=57...(6) HG3 LYS 58 - HA ASP 53 far 0 59 0 - 7.9-10.3 HG LEU 70 - HA ASP 53 far 0 100 0 - 8.2-9.9 HB2 LEU 36 - HA GLU 110 far 0 37 0 - 8.7-27.5 QB ALA 47 - HA GLU 110 far 0 58 0 - 9.3-26.5 HG2 LYS 31 - HA GLU 110 far 0 58 0 - 9.7-38.0 QB ALA 47 - HA ASP 53 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 9454 from cnoeabs.peaks (7.08, 4.04, 58.78 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.63: HZ PHE 40 + HA GLU 54 OK 63 98 65 100 5.2-5.8 9452/3.0=71...(11) QE PHE 40 - HA GLU 54 far 0 99 0 - 5.8-6.3 QD PHE 10 - HA GLU 54 far 0 70 0 - 8.9-9.9 Violated in 20 structures by 0.87 A. Peak 9460 from cnoeabs.peaks (3.48, 2.35, 35.99 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 51 + HG2 GLU 54 OK 98 98 100 100 3.0-3.9 1448/3.0=75...(10) HB2 SER 38 + HG2 GLU 54 OK 59 100 85 69 5.3-6.0 9181/9467=30...(4) HA VAL 76 - HG2 GLU 75 far 0 40 0 - 6.2-6.5 HA GLN 49 - HG2 GLU 54 far 0 84 0 - 8.6-9.1 HA ARG 66 - HG2 GLU 54 far 0 87 0 - 9.9-10.8 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 4.3-5.0 1448/1648=95...(10) HB2 SER 38 + HG3 GLU 54 OK 59 96 70 87 6.2-7.0 9181/9466=63...(4) HA GLN 49 - HG3 GLU 54 far 0 94 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9465 from cnoeabs.peaks (2.86, 2.35, 35.99 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASN 78 - HG2 GLU 75 far 4 71 5 - 5.0-8.2 HE2 LYS 58 - HG2 GLU 54 far 0 100 0 - 5.4-7.4 Violated in 20 structures by 1.63 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 3.6-4.5 2.1/8343=96, ~8264=73...(14) Violated in 0 structures by 0.00 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 2.0-3.1 2.1/8264=91, 9466/1.8=70...(13) HA ASN 71 + HG2 GLU 75 OK 59 79 90 83 4.4-5.4 9854/9930=44...(4) Violated in 0 structures by 0.00 A. Peak 9472 from cnoeabs.peaks (1.42, 1.96, 29.33 ppm; 4.55 A): 1 out of 14 assignments used, quality = 0.94: QB ALA 57 + HB2 GLU 54 OK 94 94 100 100 4.6-5.1 1744/3.0=84...(9) HB2 LYS 88 - HG13 ILE 90 poor 18 72 25 - 3.3-8.6 HB2 LYS 88 - HB2 GLU 94 far 0 54 0 - 6.2-9.8 HB2 LEU 36 - HB2 GLU 54 far 0 68 0 - 6.5-7.2 HG LEU 70 - HB2 GLN 72 far 0 66 0 - 7.3-9.2 HB3 LYS 52 - HB2 GLU 54 far 0 81 0 - 7.6-8.4 HG LEU 70 - HB2 GLU 54 far 0 100 0 - 8.3-9.7 HB ILE 77 - HB2 GLN 72 far 0 34 0 - 8.4-9.4 QB ALA 47 - HB2 GLU 54 far 0 100 0 - 8.8-10.3 QB ALA 47 - HB2 GLN 72 far 0 66 0 - 8.9-10.5 HG13 ILE 11 - HB2 GLN 72 far 0 67 0 - 9.3-11.6 HG LEU 70 - HB3 GLU 63 far 0 96 0 - 9.3-10.6 HG13 ILE 11 - HB3 GLU 101 far 0 99 0 - 9.4-10.9 HG LEU 70 - HB3 GLU 101 far 0 99 0 - 9.9-11.8 Violated in 20 structures by 0.33 A. Peak 9473 from cnoeabs.peaks (1.43, 2.14, 29.33 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.42: QB ALA 57 + HB3 GLU 54 OK 24 97 25 100 5.2-5.6 1744/1617=83...(7) HB2 LYS 88 + HG12 ILE 90 OK 23 63 50 75 2.8-8.1 10823/4.7=36, ~10076=30...(6) HG3 LYS 58 - HB3 GLU 54 far 0 59 0 - 5.9-8.7 HB2 LYS 88 - HB3 GLU 94 far 0 59 0 - 6.1-9.8 HB3 LYS 52 - HB3 GLU 54 far 0 73 0 - 6.1-7.2 HG LEU 70 - HB3 GLU 54 far 0 100 0 - 7.4-9.0 QB ALA 47 - HB3 GLU 54 far 0 100 0 - 7.6-9.0 HB2 LEU 36 - HB3 GLU 54 far 0 75 0 - 7.7-8.7 Violated in 15 structures by 0.36 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 4.1-4.7 10095/3.0=73...(8) QB ALA 93 - HG12 ILE 90 far 15 99 15 - 4.2-9.4 HG LEU 83 - HG12 ILE 90 poor 14 57 25 - 4.1-10.1 HB3 LYS 98 - HB3 GLU 94 far 10 96 10 - 5.0-8.0 HG3 LYS 88 - HG12 ILE 90 far 5 98 5 - 5.0-9.2 HG2 LYS 58 - HB3 GLU 54 far 0 75 0 - 5.8-8.3 HB3 LYS 98 - HG12 ILE 90 far 0 99 0 - 6.2-11.5 HG LEU 83 - HB3 GLU 94 far 0 54 0 - 7.5-12.4 HG3 LYS 88 - HB3 GLU 94 far 0 94 0 - 7.8-11.4 HG2 ARG 66 - HB3 GLU 54 far 0 91 0 - 8.3-10.5 HB ILE 61 - HB3 GLU 54 far 0 59 0 - 8.5-10.0 Violated in 15 structures by 0.06 A. Peak 9475 from cnoeabs.peaks (0.99, 2.14, 29.33 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 37 + HB3 GLU 54 OK 99 99 100 100 2.2-2.9 9189=98, 9192/1.8=85...(13) QG1 VAL 25 - HB3 GLU 54 far 10 99 10 - 5.0-6.1 QG1 VAL 14 - HG12 ILE 90 far 0 59 0 - 6.5-11.7 QG1 VAL 14 - HB3 GLU 94 far 0 55 0 - 7.5-12.0 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 7 assignments used, quality = 0.89: HE21 GLN 72 + HB3 GLU 101 OK 64 82 100 78 1.9-3.7 5.4/9673=37, 1.7/8335=32...(9) HE21 GLN 72 + HB2 GLN 72 OK 51 51 100 100 4.0-4.7 4.5=89, 1.7/7016=58...(16) H ALA 57 + HB2 GLU 54 OK 40 100 40 100 5.1-5.5 6730/3.0=74...(9) H LYS 58 - HB2 GLU 54 far 0 81 0 - 5.5-6.3 H ILE 61 - HB2 GLU 54 far 0 99 0 - 9.1-10.5 H ILE 61 - HB3 GLU 63 far 0 94 0 - 9.5-9.9 HD2 HIS 7 - HB3 GLU 63 far 0 78 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 9484 from cnoeabs.peaks (7.28, 2.14, 29.33 ppm; 4.94 A): 2 out of 17 assignments used, quality = 0.85: QE PHE 79 + HG12 ILE 90 OK 71 87 85 96 3.0-8.6 10685/2.1=90, ~10835=23...(6) HZ PHE 79 + HG12 ILE 90 OK 48 65 80 92 2.6-9.0 ~10685=70, ~10509=45...(6) QE PHE 79 - HB3 GLU 94 poor 15 83 35 50 4.5-8.7 10685/3562=33...(4) QE PHE 104 - HG12 ILE 90 far 4 80 5 - 5.3-11.1 HZ PHE 79 - HB3 GLU 94 lone 3 61 40 12 3.5-8.7 2.2/10506=8, 8898/3559=3 HE22 GLN 86 - HG12 ILE 90 far 0 96 0 - 6.0-11.3 HE3 TRP 80 - HG12 ILE 90 far 0 93 0 - 6.4-16.1 QD PHE 99 - HG12 ILE 90 far 0 93 0 - 6.9-12.3 QE PHE 104 - HB3 GLU 94 far 0 75 0 - 7.1-10.0 QD PHE 99 - HB3 GLU 94 far 0 89 0 - 7.3-9.9 H PHE 99 - HB3 GLU 94 far 0 75 0 - 7.8-9.5 QE PHE 10 - HB3 GLU 54 far 0 70 0 - 7.9-9.3 H PHE 99 - HG12 ILE 90 far 0 80 0 - 7.9-13.5 HH2 TRP 60 - HB3 GLU 54 far 0 84 0 - 9.0-10.2 HE3 TRP 80 - HB3 GLU 94 far 0 89 0 - 9.0-18.7 HE22 GLN 86 - HB3 GLU 94 far 0 93 0 - 9.2-12.6 H ASN 20 - HG12 ILE 90 far 0 80 0 - 9.7-17.2 Violated in 3 structures by 0.32 A. Peak 9486 from cnoeabs.peaks (8.35, 2.14, 29.33 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.72: H ASP 53 + HB3 GLU 54 OK 47 61 100 77 4.2-4.6 4.6/6686=65, 9451/1.8=18...(4) H GLN 89 + HG12 ILE 90 OK 47 86 80 68 3.3-7.4 4.6/3556=32, 4.4/9473=26...(6) H GLN 89 - HB3 GLU 94 far 0 82 0 - 6.9-11.2 H GLU 110 - HB3 GLU 54 far 0 99 0 - 9.4-31.8 Violated in 0 structures by 0.00 A. Peak 9487 from cnoeabs.peaks (8.15, 0.43, 25.67 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.95: H LEU 70 + QD1 LEU 55 OK 82 90 100 91 4.0-4.6 6945/8451=59...(7) H LEU 70 + QD1 LEU 70 OK 70 70 100 100 3.3-3.6 6951=89, 6949/2.1=73...(16) H PHE 10 - QD1 LEU 55 far 0 90 0 - 6.1-7.6 H PHE 10 - QD1 LEU 70 far 0 70 0 - 9.6-11.1 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 8 assignments used, quality = 0.99: H ARG 66 + QD1 LEU 55 OK 98 98 100 100 3.7-4.5 9704/8451=65, 9702=53...(18) H ARG 66 + QD1 LEU 70 OK 72 81 90 99 4.9-5.9 9702=45, 9734/8429=40...(14) HD22 ASN 71 - QD1 LEU 70 far 0 59 0 - 5.5-7.1 H THR 37 - QD1 LEU 55 far 0 100 0 - 5.8-7.1 HE22 GLN 49 - QD1 LEU 70 far 0 80 0 - 6.5-7.7 HD22 ASN 71 - QD1 LEU 55 far 0 77 0 - 8.0-10.2 HE22 GLN 49 - QD1 LEU 55 far 0 98 0 - 9.3-10.8 H ALA 47 - QD1 LEU 70 far 0 46 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9489 from cnoeabs.peaks (7.66, 0.43, 25.67 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.93: H VAL 69 + QD1 LEU 55 OK 82 84 100 98 4.1-4.7 6933/8451=76...(9) H VAL 69 + QD1 LEU 70 OK 58 65 95 94 4.9-5.4 6941/6951=68...(7) H GLU 54 - QD1 LEU 55 far 5 92 5 - 5.2-5.8 H LEU 51 - QD1 LEU 55 far 0 61 0 - 5.9-7.2 H LEU 51 - QD1 LEU 70 far 0 46 0 - 6.0-6.7 H GLU 54 - QD1 LEU 70 far 0 73 0 - 6.1-7.1 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 11 assignments used, quality = 1.00: QE PHE 10 + QD2 LEU 55 OK 92 95 100 97 3.0-4.2 8967/8947=47...(15) HH2 TRP 60 + QD2 LEU 55 OK 87 99 95 92 4.6-5.6 9587/8250=62...(12) H PHE 99 + QG2 VAL 76 OK 37 60 100 62 4.4-5.4 4.5/10168=38...(5) QD PHE 99 + QG2 VAL 76 OK 36 37 100 98 1.9-2.7 10168=58, ~9922=42...(21) QE PHE 79 - QG2 VAL 76 poor 8 30 25 - 4.9-6.3 HH2 TRP 42 - QG2 VAL 76 far 0 61 0 - 6.3-11.9 HZ PHE 79 - QG2 VAL 76 far 0 54 0 - 6.6-8.1 HE3 TRP 60 - QD2 LEU 55 far 0 71 0 - 6.7-7.8 HE3 TRP 80 - QG2 VAL 76 far 0 37 0 - 7.9-9.2 HE22 GLN 86 - QG2 VAL 76 far 0 62 0 - 9.8-11.3 HE3 TRP 48 - QD2 LEU 55 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 9494 from cnoeabs.peaks (7.00, 3.71, 57.04 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: H LYS 58 + HA LEU 55 OK 100 100 100 100 3.2-3.5 9561=98, 9577/3.6=54...(16) H ALA 57 + HA LEU 55 OK 82 82 100 100 3.6-4.0 6732=76, 6733/3.6=61...(18) QD PHE 10 - HA LEU 55 far 0 63 0 - 5.4-6.4 H ILE 61 - HA LEU 55 far 0 71 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 9495 from cnoeabs.peaks (3.45, 0.43, 25.67 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 66 + QD1 LEU 55 OK 100 100 100 100 1.9-2.4 8454/8451=60, 8421=53...(35) HA ARG 66 + QD1 LEU 70 OK 72 85 90 94 3.7-5.1 8421=45, 3.8/9712=27...(15) HA LEU 51 - QD1 LEU 55 far 5 96 5 - 4.3-5.6 HA GLN 49 - QD1 LEU 70 far 0 85 0 - 5.3-6.1 HA LEU 51 - QD1 LEU 70 far 0 78 0 - 5.9-6.9 HA GLN 49 - QD1 LEU 55 far 0 100 0 - 7.3-8.5 HB2 SER 38 - QD1 LEU 55 far 0 70 0 - 9.7-10.7 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 3.4-4.9 9495/2.1=49, 8422=46...(27) HA LEU 51 + QD2 LEU 55 OK 83 99 100 85 4.0-4.8 10427/8258=54...(8) HB3 TRP 80 - QG2 VAL 76 far 0 57 0 - 5.3-7.3 HA ALA 95 - QG2 VAL 76 far 0 56 0 - 5.4-7.2 HB2 SER 38 - QD2 LEU 55 far 0 77 0 - 7.8-9.0 HA GLN 49 - QD2 LEU 55 far 0 100 0 - 8.5-8.9 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 5 assignments used, quality = 1.00: HE3 LYS 58 + QD2 LEU 55 OK 99 99 100 100 2.7-4.2 1839=91, 1.8/9499=90...(20) HB2 PHE 99 + QG2 VAL 76 OK 46 47 100 98 3.0-3.8 2.7/10168=66, ~9921=40...(12) HB3 ASN 68 - QD2 LEU 55 far 0 99 0 - 7.4-9.0 HB2 ASN 68 - QD2 LEU 55 far 0 99 0 - 8.7-10.2 HB2 TRP 60 - QD2 LEU 55 far 0 77 0 - 8.9-9.5 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 4 assignments used, quality = 1.00: HE2 LYS 58 + QD2 LEU 55 OK 100 100 100 100 3.2-4.3 1.8/1839=86...(22) HB2 ASN 78 - QG2 VAL 76 far 0 55 0 - 6.2-8.4 HE3 LYS 88 - QG2 VAL 76 far 0 49 0 - 9.6-12.7 HE2 LYS 88 - QG2 VAL 76 far 0 54 0 - 9.6-13.7 Violated in 0 structures by 0.00 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 2.5-3.7 8464/2.1=68, 9412=58...(25) HA LYS 52 + QD1 LEU 55 OK 72 85 100 85 3.2-4.2 9412=42, 1501/6706=33...(12) HB3 ASP 46 - QD1 LEU 70 far 0 97 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 9503 from cnoeabs.peaks (2.92, 0.42, 25.38 ppm; 4.54 A): 3 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QD1 LEU 70 OK 94 95 100 99 2.9-5.3 2.8/9712=49, 2.8/9710=49...(15) HE2 LYS 52 + QD1 LEU 70 OK 88 88 100 100 2.5-4.2 9442=88, 3.0/10434=72...(16) HD3 ARG 66 + QD1 LEU 55 OK 76 76 100 100 3.6-5.0 9718=49, 1.8/9715=40...(39) HB2 ASN 71 - QD1 LEU 70 far 0 88 0 - 5.4-7.1 HE2 LYS 52 - QD1 LEU 55 far 0 69 0 - 6.8-8.4 HB2 ASN 71 - QD1 LEU 55 far 0 69 0 - 7.7-9.3 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 2.1-4.6 1.8/9442=81...(18) HD2 ARG 66 + QD1 LEU 70 OK 99 100 100 99 2.7-4.1 9715=54, 2.8/9712=45...(17) HD2 ARG 66 + QD1 LEU 55 OK 76 84 90 100 3.2-5.4 9715=46, 1.8/9718=41...(40) HB2 PHE 10 + QD1 LEU 55 OK 71 73 100 98 3.8-5.1 8453/8451=76, 9419=38...(14) HB2 TRP 48 - QD1 LEU 70 far 0 96 0 - 6.1-6.9 HE3 LYS 52 - QD1 LEU 55 far 0 85 0 - 6.5-8.3 HB2 PHE 10 - QD1 LEU 70 far 0 92 0 - 7.4-8.9 HB2 TRP 48 - QD1 LEU 55 far 0 77 0 - 8.7-9.6 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 2.0-3.9 8351/1696=100, 8380=91...(27) QD1 LEU 15 - HA GLN 96 far 0 48 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 9508 from cnoeabs.peaks (1.14, 0.33, 21.38 ppm; 3.71 A): 3 out of 14 assignments used, quality = 0.99: QD1 LEU 36 + QD2 LEU 55 OK 97 97 100 100 3.0-3.5 8250=97, 2.1/8248=66...(21) HB VAL 14 + QG2 VAL 76 OK 57 58 100 98 3.2-4.2 10930/2.1=83...(12) HG LEU 51 + QD2 LEU 55 OK 23 85 30 90 4.2-5.3 2.1/8071=50, ~10289=23...(13) HB2 LYS 98 - QG2 VAL 76 far 6 60 10 - 4.4-7.2 HG3 ARG 66 - QD2 LEU 55 far 5 100 5 - 4.4-7.0 HD3 LYS 98 - QG2 VAL 76 far 0 51 0 - 4.6-7.9 HB2 LEU 51 - QD2 LEU 55 far 0 73 0 - 4.8-6.4 HG2 LYS 13 - QD2 LEU 55 far 0 98 0 - 7.7-10.1 HG3 LYS 13 - QD2 LEU 55 far 0 98 0 - 7.8-10.5 HG2 LYS 13 - QG2 VAL 76 far 0 58 0 - 8.0-8.9 HG3 LYS 13 - QG2 VAL 76 far 0 58 0 - 8.2-9.9 HD3 LYS 52 - QD2 LEU 55 far 0 90 0 - 8.3-8.8 HB2 LEU 51 - QG2 VAL 76 far 0 39 0 - 9.3-10.2 HG LEU 51 - QG2 VAL 76 far 0 47 0 - 9.3-10.6 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 9 assignments used, quality = 1.00: QG1 VAL 25 + QD2 LEU 55 OK 94 99 100 95 1.9-2.6 8947=42, 2.1/8150=33...(19) QG2 THR 37 + QD2 LEU 55 OK 75 77 100 98 1.8-2.8 8258=70, 9170/8250=38...(18) QG1 VAL 14 + QG2 VAL 76 OK 46 54 100 87 2.8-3.8 2.1/10854=33, ~10930=28...(16) QG1 VAL 76 + QG2 VAL 76 OK 46 46 100 100 1.9-2.1 2.1=100 QG2 THR 74 - QG2 VAL 76 far 0 62 0 - 6.3-6.6 HG3 LYS 52 - QD2 LEU 55 far 0 82 0 - 6.7-7.6 HB2 LEU 15 - QG2 VAL 76 far 0 60 0 - 8.1-9.7 HG13 ILE 28 - QD2 LEU 55 far 0 98 0 - 8.2-9.3 QG1 VAL 25 - QG2 VAL 76 far 0 61 0 - 8.7-9.2 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 21 assignments used, quality = 0.96: QD1 LEU 51 + QD2 LEU 55 OK 72 87 90 92 2.4-5.3 8071=56, 10289/2.1=29...(15) QG2 VAL 25 + QD2 LEU 55 OK 67 97 80 87 2.9-3.9 8071=41, 2.1/8947=32...(10) QG2 VAL 102 + QG2 VAL 76 OK 56 62 100 91 1.7-2.2 10211=55, 2.1/8505=27...(16) QG2 ILE 23 - QG2 VAL 76 far 2 41 5 - 3.7-4.5 QD1 LEU 12 - QG2 VAL 76 far 0 58 0 - 3.9-4.9 HD2 LYS 98 - QG2 VAL 76 far 0 37 0 - 4.3-7.1 QG1 VAL 103 - QG2 VAL 76 far 0 32 0 - 5.4-7.5 QD1 LEU 12 - QD2 LEU 55 far 0 98 0 - 5.7-6.7 QD1 ILE 67 - QD2 LEU 55 far 0 73 0 - 6.3-8.0 QG2 VAL 25 - QG2 VAL 76 far 0 58 0 - 6.8-7.3 HG2 LYS 52 - QD2 LEU 55 far 0 57 0 - 6.8-7.3 QG2 ILE 11 - QG2 VAL 76 far 0 54 0 - 7.0-8.0 QG2 VAL 6 - QD2 LEU 55 far 0 100 0 - 7.2-10.9 QG1 VAL 6 - QD2 LEU 55 far 0 99 0 - 7.5-12.4 QG2 ILE 11 - QD2 LEU 55 far 0 94 0 - 7.6-8.2 QD1 LEU 51 - QG2 VAL 76 far 0 48 0 - 7.6-8.9 QG1 VAL 103 - QD2 LEU 55 far 0 61 0 - 7.9-10.6 QG2 ILE 23 - QD2 LEU 55 far 0 77 0 - 8.7-9.2 QD1 LEU 17 - QG2 VAL 76 far 0 63 0 - 9.0-10.2 HG LEU 15 - QG2 VAL 76 far 0 61 0 - 9.1-10.4 QG2 VAL 102 - QD2 LEU 55 far 0 100 0 - 9.5-10.8 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 3.4-4.7 8351/2.1=70, 8380/3.9=59...(25) QD1 ILE 61 - QD1 LEU 70 far 0 84 0 - 6.5-8.1 Violated in 3 structures by 0.02 A. Peak 9515 from cnoeabs.peaks (0.94, 2.38, 37.44 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.76: HG3 LYS 52 + HG2 GLU 56 OK 76 100 100 76 2.6-5.7 1.8/9516=42, 3.8/9521=25...(5) QG2 ILE 67 - HG2 GLU 56 far 0 57 0 - 7.6-9.5 QG1 VAL 25 - HG2 GLU 56 far 0 68 0 - 8.0-9.0 Violated in 2 structures by 0.07 A. Peak 9516 from cnoeabs.peaks (0.79, 2.38, 37.44 ppm; 4.64 A): 3 out of 6 assignments used, quality = 0.90: HG2 LYS 52 + HG2 GLU 56 OK 72 100 85 85 4.0-5.9 1.8/9515=71, 3.8/9521=23...(4) HB3 LEU 55 + HG2 GLU 56 OK 50 94 60 89 3.8-6.3 4.6/6725=62, 3.1/9517=28...(7) QD1 ILE 67 + HG2 GLU 56 OK 25 97 50 52 4.8-6.7 9717/9522=27...(3) QG2 VAL 69 - HG2 GLU 56 far 0 99 0 - 6.3-7.3 QD2 LEU 36 - HG2 GLU 56 far 0 100 0 - 7.8-8.8 QD1 ILE 23 - HG2 GLU 56 far 0 71 0 - 9.5-10.9 Violated in 0 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 96 100 100 96 4.9-5.9 6720/6725=80...(5) QD1 LEU 70 + HG2 GLU 56 OK 91 100 100 91 3.9-5.1 10433/9515=50...(7) 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 5.3-6.2 6720/1733=82...(5) QD1 LEU 70 + HG3 GLU 56 OK 74 100 100 74 4.1-5.8 9517/1.8=42...(4) 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 3 assignments used, quality = 1.00: HD2 ARG 66 + HG2 GLU 56 OK 100 100 100 100 2.0-4.8 1.8/9522=86...(13) HE3 LYS 52 + HG2 GLU 56 OK 63 99 90 71 3.7-6.8 3.8/9515=48, 3.8/9516=25...(4) HB2 TRP 48 - HG2 GLU 56 far 0 99 0 - 9.7-11.5 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 1.9-5.0 9721=60, 9524/1.8=55...(12) HE2 LYS 52 - HG2 GLU 56 far 0 63 0 - 5.1-6.9 Violated in 5 structures by 0.12 A. Peak 9523 from cnoeabs.peaks (2.80, 1.90, 37.44 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + HG3 GLU 56 OK 100 100 100 100 2.4-3.5 1.8/9524=82, 9723/1.8=76...(11) HE3 LYS 52 + HG3 GLU 56 OK 22 100 50 44 3.8-7.9 9521/1.8=34, 9419/9520=14 HB2 TRP 48 - HG3 GLU 56 far 0 94 0 - 9.9-12.8 Violated in 0 structures by 0.00 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 2.4-4.2 9522/1.8=91...(11) HE2 LYS 58 - HG3 GLU 56 far 0 71 0 - 8.9-10.6 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 = 0.98: HD2 ARG 66 + HA GLU 56 OK 98 100 100 98 2.8-4.6 1.8/9526=73, 9723/4.0=39...(15) HE3 LYS 52 - HA GLU 56 far 0 98 0 - 7.0-9.7 Violated in 9 structures by 0.04 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 99 3.0-5.0 1.8/9525=80...(16) HE2 LYS 58 - HA GLU 56 far 0 81 0 - 7.1-8.9 Violated in 1 structures by 0.03 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 4.8-4.9 6732/3.6=42, ~6715=31...(16) HA GLU 63 - HA GLU 56 far 0 99 0 - 6.1-7.7 Violated in 20 structures by 0.73 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 3.0-4.8 9529/1.8=90...(7) HA LYS 58 - HG2 GLU 56 far 0 100 0 - 8.7-9.6 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 3.5-5.2 1718/1736=72...(7) HA LYS 58 - HG3 GLU 56 far 0 99 0 - 8.5-9.7 Violated in 16 structures by 0.37 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 4.6-5.1 3.0/1744=88...(10) Violated in 20 structures by 0.33 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 4.6-4.9 3.6/1744=75...(14) Violated in 20 structures by 0.40 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 4.2-4.3 9512=86, 6733/6740=74...(10) Violated in 20 structures by 0.50 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 4.4-4.7 3.6/9534=82, 3.0/9533=81...(15) HA GLN 50 - QB ALA 57 far 0 99 0 - 7.1-8.1 HA GLU 63 - QB ALA 57 far 0 95 0 - 9.8-11.0 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 = 0.90: HG2 LYS 58 + QB ALA 57 OK 90 100 100 91 3.1-3.6 1787=36, 9539/6740=33...(13) HB ILE 61 - QB ALA 57 far 0 100 0 - 5.9-7.3 HG2 ARG 66 - QB ALA 57 far 0 95 0 - 8.6-10.2 HD2 LYS 52 - QB ALA 57 far 0 77 0 - 8.8-10.5 Violated in 12 structures by 0.08 A. Peak 9544 from cnoeabs.peaks (0.32, 1.44, 18.21 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.87: QD2 LEU 55 + QB ALA 57 OK 72 100 75 96 5.1-5.5 6707/9533=54...(12) HB2 LYS 58 + QB ALA 57 OK 54 84 65 99 5.0-5.3 3.0/9543=82, 3.7/6745=60...(15) QG2 ILE 61 - QB ALA 57 far 0 98 0 - 5.8-6.9 Violated in 20 structures by 0.26 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 4.1-4.7 9545/3.0=74, 8377/3.0=65...(31) Violated in 1 structures by 0.01 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 2.0-2.8 9548/1.8=80...(34) Violated in 0 structures by 0.00 A. Peak 9548 from cnoeabs.peaks (0.08, 1.55, 29.76 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.93: QD1 ILE 61 + HB3 LYS 58 OK 93 93 100 100 1.9-2.5 9396/1807=73...(33) QD1 ILE 61 - HB2 ARG 66 poor 11 55 20 - 4.5-6.6 QD1 LEU 15 - HG13 ILE 77 far 0 34 0 - 9.9-11.2 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 3.2-4.0 9550/1.8=73...(34) Violated in 0 structures by 0.00 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 1.8-3.1 9549/1.8=81, 9622=80...(39) QB ALA 22 - HG2 PRO 43 far 0 57 0 - 8.9-10.1 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 1.8-3.2 8375=86, 9396/1.8=73...(30) Violated in 0 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 2.7-4.0 10874=100, 2.1/10873=95...(29) HB3 LEU 55 + HD3 LYS 58 OK 43 87 50 99 3.6-6.7 3.0/9565=59, ~1839=30...(30) QG2 VAL 69 - HD3 LYS 58 far 0 97 0 - 7.1-9.2 QD1 ILE 67 - HD3 LYS 58 far 0 99 0 - 10.0-12.6 Violated in 0 structures by 0.00 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 3.6-4.7 10768/3.0=76...(19) QB ALA 22 + HB3 PHE 41 OK 64 64 100 100 3.8-5.1 8135/2.5=77, 8132/3.0=68...(9) QD1 LEU 15 - HB3 PHE 41 far 0 73 0 - 7.1-8.8 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 8 assignments used, quality = 0.99: QD2 LEU 36 + HE3 LYS 58 OK 99 99 100 100 2.8-4.3 2.1/8242=82, 9165=73...(20) HB3 LEU 55 - HE3 LYS 58 far 5 98 5 - 4.7-6.8 QD2 LEU 109 - HB3 PHE 41 far 0 56 0 - 5.9-26.5 QG2 VAL 69 - HE3 LYS 58 far 0 100 0 - 7.2-8.9 QD1 ILE 23 - HB3 PHE 41 far 0 56 0 - 7.6-8.8 QG2 ILE 23 - HB3 PHE 41 far 0 65 0 - 7.7-8.5 QD1 ILE 11 - HE3 LYS 58 far 0 96 0 - 9.7-12.5 HG2 LYS 52 - HE3 LYS 58 far 0 99 0 - 9.8-12.2 Violated in 4 structures by 0.04 A. Peak 9555 from cnoeabs.peaks (0.99, 3.00, 42.32 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 37 + HE3 LYS 58 OK 99 99 100 99 2.7-3.8 9186=78, 9557/1.8=68...(9) QG1 VAL 25 - HE3 LYS 58 far 0 98 0 - 4.8-6.7 HB2 LEU 15 - HB3 PHE 41 far 0 51 0 - 8.2-10.3 Violated in 5 structures by 0.01 A. Peak 9556 from cnoeabs.peaks (1.14, 3.00, 42.32 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 36 + HE3 LYS 58 OK 100 100 100 100 1.9-3.1 8242=100, 8243/1.8=67...(21) HG LEU 51 - HE3 LYS 58 far 0 71 0 - 8.0-10.4 HB2 LEU 51 - HE3 LYS 58 far 0 57 0 - 8.3-11.6 HG3 ARG 66 - HE3 LYS 58 far 0 98 0 - 8.4-11.6 HB2 LEU 51 - HB3 PHE 41 far 0 38 0 - 9.9-12.4 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 3.2-4.5 9555/1.8=78, 9187=73...(9) QG1 VAL 25 - HE2 LYS 58 far 0 91 0 - 5.8-6.5 Violated in 8 structures by 0.09 A. Peak 9558 from cnoeabs.peaks (0.79, 2.86, 42.32 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HE2 LYS 58 OK 100 100 100 100 3.5-4.3 2.1/8243=76, 9554/1.8=74...(21) QG2 ILE 90 + HE3 LYS 88 OK 43 54 95 84 3.0-8.9 10076/3.8=46...(6) QG2 ILE 90 - HE2 LYS 88 poor 17 58 30 - 4.3-9.7 HB3 LEU 55 - HE2 LYS 58 far 0 87 0 - 5.4-7.1 QG2 VAL 69 - HE2 LYS 58 far 0 97 0 - 7.7-8.9 HG2 LYS 52 - HE2 LYS 58 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 9562 from cnoeabs.peaks (3.19, 4.11, 53.53 ppm; 5.21 A): 2 out of 2 assignments used, quality = 0.81: HB3 HIS 59 + HA LYS 58 OK 57 99 100 57 4.4-5.7 4.6/10752=55, 10444/1749=4 HB2 HIS 59 + HA LYS 58 OK 57 99 100 57 4.2-5.7 4.6/10752=55, 10444/1749=4 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 2.3-4.8 9564/1.8=77, 9565/3.0=69...(18) HA GLU 63 - HG2 LYS 58 far 0 75 0 - 9.7-12.6 Violated in 1 structures by 0.01 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 2.0-4.8 9563/1.8=74, 9565/3.0=65...(20) HA GLU 63 - HG3 LYS 58 far 0 93 0 - 8.9-12.4 Violated in 9 structures by 0.03 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 2.0-4.7 8380/9551=60...(22) HB2 SER 34 - HD3 LYS 58 far 0 68 0 - 9.4-12.2 HA GLU 63 - HD3 LYS 58 far 0 75 0 - 9.7-12.1 Violated in 4 structures by 0.04 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 3.5-4.0 2.6/9585=71, ~9600=40...(14) QE PHE 10 - HA LYS 58 far 0 88 0 - 7.2-8.0 HH2 TRP 60 - HA LYS 58 far 0 75 0 - 7.3-8.4 HZ3 TRP 60 - HA LYS 58 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 9570 from cnoeabs.peaks (7.24, 1.55, 29.76 ppm; 5.41 A): 3 out of 14 assignments used, quality = 1.00: QE PHE 10 + HB3 LYS 58 OK 97 99 100 99 4.8-5.8 9571/1807=89...(13) HH2 TRP 60 + HB3 LYS 58 OK 88 93 100 94 5.3-6.1 9610/9548=50...(10) HZ3 TRP 60 + HB3 LYS 58 OK 71 93 90 85 5.9-6.6 5.9/10756=38...(10) QE PHE 10 - HB2 ARG 66 poor 12 61 75 27 5.5-7.0 8383/8371=17...(4) HZ3 TRP 80 - HB3 LYS 84 poor 11 38 55 52 3.7-7.1 10661/11173=25...(5) HD21 ASN 85 - HB3 LYS 84 poor 10 33 85 38 3.0-7.8 5.6/7465=32, 10661/11173=7 HE22 GLN 86 - HB3 LYS 84 far 3 29 10 - 6.3-8.1 HH2 TRP 42 - HG13 ILE 77 far 2 33 5 - 3.2-8.7 HZ3 TRP 80 - HG13 ILE 77 far 0 50 0 - 7.9-12.1 HH2 TRP 42 - HB3 LYS 84 far 0 25 0 - 8.1-13.8 HH2 TRP 60 - HB2 ARG 66 far 0 55 0 - 8.4-10.1 HZ3 TRP 60 - HB2 ARG 66 far 0 55 0 - 8.5-10.0 HE3 TRP 48 - HG13 ILE 77 far 0 38 0 - 8.6-9.7 HE3 TRP 48 - HB2 ARG 66 far 0 39 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 9571 from cnoeabs.peaks (7.24, 1.62, 28.83 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.27: QE PHE 10 + HD2 LYS 58 OK 27 99 30 91 4.8-6.7 10879/10871=44...(12) HH2 TRP 60 - HD2 LYS 58 far 9 93 10 - 5.2-6.8 HZ3 TRP 60 - HD2 LYS 58 far 0 93 0 - 6.6-8.0 HE3 TRP 48 - HB2 GLN 50 far 0 66 0 - 7.9-9.5 QE PHE 10 - HG13 ILE 67 far 0 81 0 - 8.8-9.3 Violated in 20 structures by 1.31 A. Peak 9572 from cnoeabs.peaks (7.46, 1.62, 28.83 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.90: HZ2 TRP 60 + HD2 LYS 58 OK 90 100 90 100 3.5-5.2 8239/10871=77, 9588=75...(20) H VAL 25 - HB2 GLN 50 far 0 94 0 - 7.6-9.7 H VAL 25 - HD2 LYS 58 far 0 98 0 - 9.4-11.7 Violated in 17 structures by 0.42 A. Peak 9573 from cnoeabs.peaks (7.24, 1.36, 28.83 ppm; 4.78 A): 3 out of 3 assignments used, quality = 1.00: QE PHE 10 + HD3 LYS 58 OK 97 99 100 99 3.6-5.4 9571/1.8=85...(12) HH2 TRP 60 + HD3 LYS 58 OK 93 93 100 100 3.5-5.1 2.5/9574=74...(18) HZ3 TRP 60 + HD3 LYS 58 OK 39 93 45 92 4.9-6.5 4.3/9574=53, 5.9/9596=40...(11) Violated in 0 structures by 0.00 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 2.1-4.0 8239/10873=89...(23) H VAL 25 - HD3 LYS 58 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 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 2.3-5.2 9606/8243=70...(14) HZ2 TRP 16 - HE3 LYS 88 far 0 57 0 - 6.3-10.2 HZ2 TRP 16 - HE2 LYS 88 far 0 61 0 - 6.6-11.4 HZ3 TRP 16 - HE3 LYS 88 far 0 33 0 - 7.2-11.2 HZ3 TRP 16 - HE2 LYS 88 far 0 35 0 - 7.7-11.9 H VAL 25 - HE2 LYS 58 far 0 82 0 - 8.5-9.2 Violated in 4 structures by 0.04 A. Peak 9576 from cnoeabs.peaks (7.46, 3.00, 42.32 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 60 + HE3 LYS 58 OK 100 100 100 100 3.3-5.3 8239/8242=91...(16) H VAL 25 - HE3 LYS 58 far 0 96 0 - 7.7-9.5 Violated in 2 structures by 0.01 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 4.2-4.8 6794=68, 3.6/1873=60...(15) H LYS 58 - HD1 TRP 60 far 0 100 0 - 5.9-6.4 H ALA 57 - HD1 TRP 60 far 0 79 0 - 8.4-8.8 QD PHE 10 - HD1 TRP 60 far 0 67 0 - 9.0-9.7 Violated in 14 structures by 0.15 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 2.4-2.8 6783=100, 3.0/1873=50...(12) 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 1 assignment used, quality = 1.00: QD1 LEU 36 + HH2 TRP 60 OK 100 100 100 100 1.9-2.9 8239/2.5=93, 2.1/9609=62...(25) 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 3.5-5.2 9572=100, 10871/8239=87...(21) HB2 LEU 55 - HZ2 TRP 60 far 0 91 0 - 6.7-9.1 HB2 ARG 66 - HZ2 TRP 60 far 0 65 0 - 8.9-10.7 HB ILE 28 - HZ2 TRP 60 far 0 100 0 - 9.3-10.7 Violated in 10 structures by 0.13 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 3.9-5.0 9601/2.6=91...(17) Violated in 0 structures by 0.00 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 3.6-6.0 9595/2.6=99, ~9597=78...(18) QB ALA 57 + HD1 TRP 60 OK 26 73 45 80 6.7-7.2 4.4/9568=55, 3.7/9578=40...(4) HB2 LEU 36 - HD1 TRP 60 far 0 96 0 - 9.3-10.7 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 2 assignments used, quality = 1.00: HD3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.1-4.0 9574=100, 1.8/9572=99...(23) QB ALA 3 - HZ2 TRP 60 far 0 92 0 - 7.7-19.6 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 1 assignment used, quality = 1.00: QD1 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 1.9-2.5 8239=99, 2.1/9146=60...(19) 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 3.0-4.5 2.1/8239=99, 9146=93...(20) HB3 LEU 55 - HZ2 TRP 60 far 0 90 0 - 6.3-8.5 QG1 VAL 29 - HZ2 TRP 60 far 0 59 0 - 8.1-9.8 QG2 VAL 69 - HZ2 TRP 60 far 0 98 0 - 8.3-9.6 QG2 ILE 28 - HZ2 TRP 60 far 0 99 0 - 9.3-10.5 QD1 ILE 11 - HZ2 TRP 60 far 0 85 0 - 9.4-11.1 Violated in 0 structures by 0.00 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...(17) 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 2.4-3.8 9146/2.5=100...(26) HB3 LEU 55 + HH2 TRP 60 OK 33 94 50 71 6.1-8.6 3.1/9493=31...(10) QG1 VAL 29 - HH2 TRP 60 far 0 68 0 - 7.1-8.5 QG2 VAL 69 - HH2 TRP 60 far 0 99 0 - 7.4-8.7 QG2 ILE 28 - HH2 TRP 60 far 0 100 0 - 7.4-8.5 QD1 ILE 11 - HH2 TRP 60 far 0 91 0 - 7.8-9.2 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 2.5-3.1 8251/9587=89...(20) 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 3 assignments used, quality = 0.91: QD1 LEU 36 + HZ3 TRP 60 OK 71 71 100 100 3.7-4.9 ~9609=72, 8239/4.3=68...(18) QG2 THR 8 + HZ3 TRP 60 OK 69 71 100 97 1.9-3.1 10325/10833=61...(12) QG2 THR 5 - HZ3 TRP 60 far 0 94 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 9612 from cnoeabs.peaks (0.82, 4.51, 55.39 ppm; 5.45 A): 2 out of 7 assignments used, quality = 0.47: QG2 ILE 90 + HA GLN 89 OK 29 41 100 71 3.8-5.7 619/3.6=37, ~9486=23...(9) QG1 VAL 6 + HA TRP 60 OK 25 85 55 54 3.2-9.8 11239/1873=53 QG2 VAL 6 - HA TRP 60 lone 1 92 60 2 4.7-10.4 HB2 LYS 84 - HA GLN 89 far 0 64 0 - 6.5-10.1 QD2 LEU 36 - HA TRP 60 far 0 81 0 - 7.9-9.2 QD2 LEU 17 - HA GLN 89 far 0 58 0 - 8.5-11.0 QD1 LEU 17 - HA GLN 89 far 0 66 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 9616 from cnoeabs.peaks (0.79, 0.34, 15.66 ppm; 3.89 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 36 + QG2 ILE 61 OK 98 100 100 98 3.4-4.6 8249/1921=76, ~8251=35...(18) HB3 LEU 55 + QG2 ILE 61 OK 92 92 100 100 1.9-4.1 1677=39, 1.8/1668=37...(34) QG2 VAL 69 + QG2 ILE 61 OK 56 99 65 87 4.2-5.2 8455/9624=49...(14) QD1 ILE 67 - QG2 ILE 61 far 0 98 0 - 4.9-6.6 HG2 LYS 52 - QG2 ILE 61 far 0 100 0 - 7.7-9.5 QG2 ILE 28 - QG2 ILE 61 far 0 100 0 - 8.1-9.8 QD1 ILE 11 - QG2 ILE 61 far 0 88 0 - 8.7-10.0 QG1 VAL 29 - QG2 ILE 61 far 0 63 0 - 9.3-11.4 QD1 ILE 23 - QG2 ILE 61 far 0 68 0 - 9.7-10.6 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 3.1-5.5 8249/2.1=100, ~8251=90...(14) QD2 LEU 36 + HG13 ILE 61 OK 100 100 100 100 3.0-4.5 8249/2.1=100, ~8251=90...(14) HB3 LEU 55 + HG12 ILE 61 OK 90 90 100 100 2.6-6.0 ~8351=72, ~8380=67...(31) HB3 LEU 55 + HG13 ILE 61 OK 89 89 100 100 2.4-5.3 ~8351=72, ~8380=67...(32) QG2 VAL 69 - HG13 ILE 61 poor 13 98 35 38 5.4-7.6 9616/3.2=21...(4) QG2 VAL 69 - HG12 ILE 61 poor 11 98 30 37 5.4-8.1 9616/3.2=21...(4) QD1 ILE 67 - HG13 ILE 61 far 0 99 0 - 7.7-9.8 QD1 ILE 67 - HG12 ILE 61 far 0 99 0 - 8.0-10.0 QG2 ILE 28 - HG13 ILE 61 far 0 99 0 - 9.0-11.8 QG1 VAL 29 - HG13 ILE 61 far 0 59 0 - 9.2-12.9 QG2 ILE 28 - HG12 ILE 61 far 0 99 0 - 9.3-11.9 HG2 LYS 52 - HG13 ILE 61 far 0 100 0 - 9.6-13.0 QD1 ILE 11 - HG13 ILE 61 far 0 85 0 - 9.9-12.0 QD1 ILE 11 - HG12 ILE 61 far 0 85 0 - 9.9-12.7 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 = 0.99: HB3 LYS 58 + HB ILE 61 OK 91 91 100 100 2.3-4.1 9618/6800=68...(27) HB2 LEU 55 + HB ILE 61 OK 73 77 95 99 3.7-5.5 1668/2.1=31, ~8351=30...(26) HB2 ARG 66 + HB ILE 61 OK 62 96 65 100 4.0-6.3 ~9713=44, ~8369=44...(18) QB ALA 62 + HB ILE 61 OK 45 100 45 100 4.5-5.6 8393/2.1=87, 8389/3.0=78...(19) HG LEU 36 - HB ILE 61 far 0 99 0 - 7.1-8.7 HG13 ILE 67 - HB ILE 61 far 0 87 0 - 7.5-9.4 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 4.3-5.4 8947/8351=65, 8949=59...(9) QG2 THR 37 + QD1 ILE 61 OK 94 94 100 100 4.3-5.7 9170/8251=98...(9) HG13 ILE 28 - QD1 ILE 61 far 0 85 0 - 8.3-9.6 QG2 THR 33 - QD1 ILE 61 far 0 61 0 - 8.8-9.5 HG3 LYS 52 - QD1 ILE 61 far 0 59 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 9622 from cnoeabs.peaks (1.47, 0.10, 14.62 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 58 + QD1 ILE 61 OK 100 100 100 100 1.8-3.1 9550=76, 3.0/10768=68...(39) HB2 LEU 36 + QD1 ILE 61 OK 24 99 25 97 4.6-5.8 3.1/8251=76, 3.1/8249=76...(9) QB ALA 57 - QD1 ILE 61 far 4 81 5 - 4.9-5.8 HB3 LEU 51 - QD1 ILE 61 far 0 96 0 - 7.6-11.0 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 2.8-5.6 9716=99, 2.8/8369=90...(21) HB2 PHE 10 + QG2 ILE 61 OK 43 94 50 92 4.8-6.5 4.4/8383=58...(7) HE3 LYS 52 - QG2 ILE 61 far 0 100 0 - 8.2-10.2 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 3.1-4.1 3.0/8418=69, 8422=53...(18) HA LEU 51 - QG2 ILE 61 far 0 96 0 - 7.9-8.9 Violated in 1 structures by 0.00 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 3.8-5.1 6851/8418=71...(11) HA LEU 55 + QG2 ILE 61 OK 75 75 100 99 3.3-4.3 8380/1921=57...(23) HB3 SER 9 - QG2 ILE 61 far 0 81 0 - 7.3-9.2 HB2 SER 9 - QG2 ILE 61 far 0 77 0 - 7.5-9.8 HB3 SER 34 - QG2 ILE 61 far 0 87 0 - 9.2-12.6 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 3.3-4.1 2.1/8393=100...(18) HA HIS 59 + QG2 ILE 61 OK 75 99 100 75 5.2-6.2 10443/4.0=75 HA ALA 57 - QG2 ILE 61 far 0 70 0 - 6.4-8.2 HA VAL 29 - QG2 ILE 61 far 0 70 0 - 9.4-11.7 HB THR 5 - QG2 ILE 61 far 0 98 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 9627 from cnoeabs.peaks (4.54, 0.34, 15.66 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 65 + QG2 ILE 61 OK 99 99 100 100 4.7-5.5 3.0/8373=87, 3.0/8372=86...(9) HA TRP 60 - QG2 ILE 61 far 0 79 0 - 5.8-6.0 HA ASN 68 - QG2 ILE 61 far 0 77 0 - 8.2-9.0 HA ILE 11 - QG2 ILE 61 far 0 75 0 - 8.3-10.0 Violated in 15 structures by 0.31 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 4.1-4.7 9546=96, 3.0/9545=82...(33) HB THR 8 + QD1 ILE 61 OK 36 99 65 56 4.9-7.1 8694/11041=38...(3) HA VAL 6 - QD1 ILE 61 far 0 100 0 - 6.9-12.5 HA ASP 53 - QD1 ILE 61 far 0 99 0 - 7.5-9.3 Violated in 0 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...(12) HA HIS 59 - HA ILE 61 far 0 99 0 - 6.3-6.7 HB THR 5 - HA ILE 61 far 0 98 0 - 8.8-15.2 HA ALA 57 - HA ILE 61 far 0 70 0 - 9.3-10.3 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: HZ PHE 10 + HA ILE 61 OK 90 96 100 94 2.2-2.8 11038/1902=33...(13) HE3 TRP 60 + HA ILE 61 OK 89 100 100 89 2.8-3.7 6795/2.9=37, 10891=31...(11) 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 = 0.99: QE PHE 10 + HA ILE 61 OK 94 96 100 98 3.3-4.0 8383/1902=48...(15) HZ3 TRP 60 + HA ILE 61 OK 88 96 100 91 3.4-4.7 2.5/9297=40, 11085=34...(13) HH2 TRP 60 + HA ILE 61 OK 21 88 30 79 4.9-6.2 2.4/11085=34...(7) 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 2.1-4.3 8383/3.2=70...(23) QE PHE 10 + HG12 ILE 61 OK 100 100 100 100 2.3-4.8 8383/3.2=70...(23) HH2 TRP 60 + HG13 ILE 61 OK 97 98 100 99 3.2-5.9 9610/2.1=63, ~9640=57...(16) HH2 TRP 60 + HG12 ILE 61 OK 96 98 100 99 4.1-5.9 9610/2.1=63, ~9640=57...(16) HZ3 TRP 60 + HG12 ILE 61 OK 82 83 100 98 4.0-5.7 ~9610=46, 11085/3.8=44...(18) HZ3 TRP 60 + HG13 ILE 61 OK 74 84 90 98 2.6-6.2 ~9610=46, 11085/3.8=44...(18) 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 94 100 100 94 1.8-3.5 11038/1921=42...(17) HE3 TRP 60 + QD1 ILE 61 OK 88 93 100 95 2.7-4.3 6795/6804=28...(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...(17) H VAL 25 - QD1 ILE 61 far 0 93 0 - 8.0-9.5 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 3.7-4.2 6848/8386=78...(9) Violated in 15 structures by 0.06 A. Peak 9647 from cnoeabs.peaks (7.25, 1.58, 18.56 ppm; 5.58 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 10 + QB ALA 62 OK 97 100 100 97 3.2-4.3 8383/8393=71...(8) HZ3 TRP 60 + QB ALA 62 OK 47 84 75 75 5.7-7.2 11085/8389=47...(4) HH2 TRP 60 - QB ALA 62 far 0 98 0 - 7.4-8.7 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 2 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 GLN 50 - HA ALA 57 far 0 25 0 - 10.0-10.9 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 4.1-4.4 3.0/8386=86, 3.0/8390=73...(13) HA TRP 60 - QB ALA 62 far 0 92 0 - 5.8-6.3 HA ASN 68 - QB ALA 62 far 0 91 0 - 8.4-8.8 HA SER 4 - QB ALA 62 far 0 59 0 - 8.8-15.5 Violated in 4 structures by 0.01 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 3.0-3.7 1.8/8390=84...(10) Violated in 0 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 4.5-4.9 1.8/9657=92...(10) HG2 GLN 27 - QB ALA 62 far 0 95 0 - 8.7-10.3 Violated in 2 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 4.1-4.4 6832/10459=82...(12) HB2 GLN 27 - QB ALA 62 far 0 71 0 - 8.1-9.3 HB VAL 69 - QB ALA 62 far 0 77 0 - 9.1-10.1 HB3 GLN 27 - QB ALA 62 far 0 65 0 - 9.4-10.8 HB3 LEU 70 - QB ALA 62 far 0 100 0 - 9.6-10.5 HB2 GLU 56 - QB ALA 62 far 0 81 0 - 9.9-11.0 Violated in 12 structures by 0.02 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 3.3-4.1 8393/2.1=94, 6810/3.0=92...(18) HB2 LYS 58 - HA ALA 57 far 0 44 0 - 5.9-6.6 QG2 ILE 61 - HA ALA 57 far 0 48 0 - 6.4-8.2 HB2 LYS 58 - HA ALA 62 far 0 97 0 - 7.1-8.9 QD2 LEU 55 - HA ALA 57 far 0 48 0 - 7.2-7.5 QD2 LEU 55 - HA ALA 62 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 9662 from cnoeabs.peaks (1.27, 3.67, 60.07 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.99: HG2 ARG 66 + HA GLU 63 OK 96 96 100 100 2.2-4.6 2.9/1964=84...(9) HG12 ILE 67 + HA GLU 63 OK 82 82 100 100 3.7-4.9 2.1/9750=90, 1.8/1963=73...(12) HB ILE 61 - HA GLU 63 far 5 100 5 - 5.6-7.0 HG2 LYS 58 - HA GLU 63 far 0 100 0 - 9.7-12.6 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 3.4-4.2 9750=93, 2.1/1963=73...(16) QG1 VAL 6 - HA GLU 63 far 0 88 0 - 7.1-15.6 QG2 VAL 6 - HA GLU 63 far 0 94 0 - 8.4-14.6 QD1 LEU 51 - HA GLU 63 far 0 63 0 - 8.5-12.2 HG2 LYS 52 - HA GLU 63 far 0 82 0 - 8.6-11.3 QD2 LEU 36 - HA GLU 63 far 0 77 0 - 8.6-9.5 QG2 VAL 25 - HA GLU 63 far 0 82 0 - 9.3-9.9 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 3 assignments used, quality = 1.00: H ILE 67 + HG2 GLU 63 OK 100 100 100 100 4.0-5.0 6881/8399=78...(12) H ILE 67 + HG3 GLU 63 OK 99 100 100 99 4.0-5.0 10457/4.1=48...(11) H GLU 56 - HG3 GLU 63 far 0 99 0 - 8.8-10.5 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 = 0.99: H ARG 66 + HG3 GLU 63 OK 95 99 100 96 5.0-5.6 6851/4.1=70...(8) H ARG 66 + HG2 GLU 63 OK 89 99 90 100 5.0-5.9 6852/6834=80...(9) HD22 ASN 71 - HG2 GLU 63 far 0 71 0 - 7.2-8.9 HD22 ASN 71 - HG3 GLU 63 far 0 71 0 - 7.8-9.8 Violated in 2 structures by 0.01 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 3.9-4.4 6841=77, 6837/3.6=70...(11) H TRP 60 - HA GLU 63 far 0 81 0 - 9.5-10.4 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 4.7-4.8 6835/3.6=77, 9686/3.0=63...(20) Violated in 20 structures by 0.29 A. Peak 9670 from cnoeabs.peaks (4.18, 3.67, 60.07 ppm; 4.66 A): 1 out of 2 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 - 8.8-10.0 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 4.5-4.6 8573=100, 6819/6822=86...(9) HA HIS 59 - HB2 GLU 63 far 0 82 0 - 9.1-10.3 Violated in 20 structures by 0.13 A. Peak 9673 from cnoeabs.peaks (4.19, 1.94, 29.37 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.41: HA GLN 72 + HB3 GLU 101 OK 41 98 85 49 4.1-5.9 2278/8335=11...(11) HA ALA 62 - HB3 GLU 63 far 0 100 0 - 4.7-5.0 HA ALA 57 - HB2 GLU 54 far 0 83 0 - 7.5-8.0 HB THR 74 - HB3 GLU 101 far 0 61 0 - 9.1-10.9 HA ALA 47 - HB2 GLU 54 far 0 54 0 - 9.4-10.6 Violated in 20 structures by 0.68 A. Peak 9674 from cnoeabs.peaks (3.97, 2.17, 35.50 ppm; 4.01 A): 2 out of 2 assignments used, quality = 0.97: HA ALA 64 + HG2 GLU 63 OK 94 94 100 100 3.3-3.7 3.0/6833=75, 2.1/8400=73...(22) HA ALA 64 + HG3 GLU 63 OK 56 94 60 100 4.3-5.0 9685/1.8=57, 9686/3.0=50...(25) 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 5 assignments used, quality = 1.00: QB ALA 62 + HB2 GLU 63 OK 99 99 100 100 4.5-4.9 8410/6831=78...(10) HG13 ILE 67 + HB2 GLU 63 OK 97 97 100 100 4.5-4.7 1963/3.0=56, ~9756=51...(17) HB3 LEU 83 - HG12 ILE 90 far 6 42 15 - 4.5-10.8 HB2 ARG 66 - HB2 GLU 63 far 0 100 0 - 6.6-7.8 HB2 LEU 55 - HB2 GLU 63 far 0 92 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 9677 from cnoeabs.peaks (1.36, 2.10, 29.37 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 64 + HB2 GLU 63 OK 98 98 100 100 5.1-5.2 6836/6831=94...(17) HG LEU 83 + HG12 ILE 90 OK 28 56 60 84 4.1-10.1 ~10570=56, ~10569=52...(4) HB2 LYS 88 - HG12 ILE 90 poor 17 40 65 65 2.8-8.1 ~10076=37, ~10320=15...(6) HG3 LYS 84 - HG12 ILE 90 far 0 55 0 - 7.9-17.7 HD3 LYS 84 - HG12 ILE 90 far 0 58 0 - 8.5-17.9 HB3 LYS 52 - HB2 GLU 63 far 0 71 0 - 10.0-13.3 Violated in 8 structures by 0.09 A. Peak 9678 from cnoeabs.peaks (1.58, 1.94, 29.37 ppm; 4.04 A): 3 out of 12 assignments used, quality = 1.00: QB ALA 62 + HB3 GLU 63 OK 99 99 100 100 4.1-4.4 9657=86, 8410/6832=77...(12) HG13 ILE 67 + HB3 GLU 63 OK 97 97 100 100 4.2-4.7 1.8/9756=62, 1963/3.0=52...(19) HG LEU 36 + HB2 GLU 54 OK 69 88 100 79 3.6-4.4 8262/9192=56...(10) HD2 LYS 58 - HB2 GLU 54 poor 15 58 70 37 4.0-6.2 6703/6698=17...(5) HB3 LEU 83 - HG13 ILE 90 far 0 77 0 - 5.0-10.6 HB2 LEU 55 - HB2 GLU 54 far 0 86 0 - 5.2-5.5 HB3 LYS 58 - HB2 GLU 54 far 0 69 0 - 6.3-7.6 HB2 ARG 66 - HB3 GLU 63 far 0 100 0 - 7.0-8.2 HB2 ARG 66 - HB2 GLU 54 far 0 96 0 - 7.1-8.5 HB3 LEU 83 - HB2 GLU 94 far 0 40 0 - 9.1-12.0 HB2 LEU 55 - HB3 GLU 63 far 0 92 0 - 9.3-10.3 HB3 LEU 109 - HB2 GLU 54 far 0 73 0 - 9.7-30.3 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 9 assignments used, quality = 1.00: QB ALA 64 + HB3 GLU 63 OK 100 100 100 100 3.6-3.8 9683=100, 6836/6832=92...(17) HD3 LYS 58 + HB2 GLU 54 OK 20 93 55 40 4.8-6.1 10874/2569=13...(6) HB2 LYS 88 - HG13 ILE 90 poor 18 89 20 - 3.3-8.6 HG LEU 83 - HG13 ILE 90 poor 17 84 20 - 4.4-10.5 HB2 LYS 88 - HB2 GLU 94 far 0 48 0 - 6.2-9.8 HB3 LYS 52 - HB2 GLU 54 far 0 83 0 - 7.6-8.4 HG LEU 83 - HB2 GLU 94 far 0 45 0 - 7.9-10.6 HG3 LYS 84 - HG13 ILE 90 far 0 97 0 - 8.3-17.5 HD3 LYS 84 - HG13 ILE 90 far 0 97 0 - 9.0-17.5 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 23 assignments used, quality = 0.98: QG2 VAL 102 + HB3 GLU 101 OK 85 90 100 94 2.7-3.1 2889/2856=48...(12) QG2 ILE 90 + HG13 ILE 90 OK 58 58 100 100 2.3-3.2 3.2=100 QD1 LEU 51 + HB2 GLU 54 OK 46 54 90 94 3.3-5.2 10683/1.8=43...(12) QD2 LEU 36 + HB2 GLU 54 OK 30 74 65 62 3.6-4.8 8257/9192=31...(9) QG2 ILE 90 + HB2 GLU 94 OK 28 29 100 96 2.1-4.3 10117/3.0=37...(21) QG2 ILE 11 - HB3 GLU 101 far 0 71 0 - 4.9-7.0 QD1 ILE 67 - HB3 GLU 63 far 0 95 0 - 5.0-5.4 QG2 VAL 25 - HB2 GLU 54 far 0 73 0 - 5.3-6.4 QD1 LEU 12 - HB3 GLU 101 far 0 80 0 - 5.9-7.2 QG2 VAL 69 - HB2 GLU 54 far 0 54 0 - 6.1-7.0 QG1 VAL 6 - HB3 GLU 63 far 0 85 0 - 7.1-15.7 QG2 VAL 25 - HB3 GLU 101 far 0 78 0 - 7.1-8.6 QG2 VAL 69 - HB3 GLU 101 far 0 59 0 - 7.4-9.0 HG2 LYS 52 - HB2 GLU 54 far 0 79 0 - 7.6-8.7 QD1 LEU 12 - HB2 GLU 54 far 0 74 0 - 7.9-9.2 QG2 VAL 69 - HB3 GLU 63 far 0 59 0 - 8.2-9.0 QG2 VAL 102 - HG13 ILE 90 far 0 85 0 - 8.4-15.2 QG2 ILE 23 - HB3 GLU 101 far 0 96 0 - 8.5-9.8 QD1 LEU 51 - HB3 GLU 101 far 0 59 0 - 8.9-11.8 QG2 VAL 6 - HB3 GLU 63 far 0 92 0 - 8.9-14.7 QD2 LEU 17 - HG13 ILE 90 far 0 80 0 - 9.4-13.7 QD1 ILE 67 - HB2 GLU 54 far 0 89 0 - 9.5-11.2 QG2 VAL 102 - HB2 GLU 94 far 0 46 0 - 9.9-11.8 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 3 assignments used, quality = 1.00: HB3 GLU 63 + QB ALA 64 OK 100 100 100 100 3.6-3.8 6832/6836=92, 9679=80...(17) HB3 LEU 70 - QB ALA 64 far 0 100 0 - 8.2-8.6 HB VAL 69 - QB ALA 64 far 0 77 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 9684 from cnoeabs.peaks (2.18, 1.38, 18.12 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + QB ALA 64 OK 100 100 100 100 4.0-4.1 8400=100, 6833/6836=89...(21) HG3 GLU 63 - QB ALA 64 far 5 100 5 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 9685 from cnoeabs.peaks (2.17, 3.99, 55.13 ppm; 3.88 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 63 + HA ALA 64 OK 100 100 100 100 3.3-3.7 6834/6835=73...(22) HG3 GLN 96 + HA ALA 93 OK 29 30 100 95 2.1-4.7 3.0/2650=44, 3.0/2640=36...(10) HG3 GLU 63 - HA ALA 64 far 5 100 5 - 4.3-5.0 HG2 GLU 94 - HA ALA 93 far 0 44 0 - 5.1-6.0 HB3 GLU 94 - HA ALA 93 far 0 47 0 - 5.6-6.3 HG12 ILE 90 - HA ALA 93 far 0 33 0 - 6.6-10.7 HB VAL 102 - HA ALA 93 far 0 41 0 - 9.5-11.9 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 6 assignments used, quality = 0.99: HB3 GLU 63 + HA ALA 64 OK 99 99 100 100 4.2-4.3 6832/6835=86...(16) HB ILE 90 - HA ALA 93 far 0 30 0 - 5.6-10.0 HG13 ILE 90 - HA ALA 93 far 0 53 0 - 6.1-11.0 HB2 GLU 94 - HA ALA 93 far 0 37 0 - 6.5-6.7 HB3 LEU 70 - HA ALA 64 far 0 100 0 - 7.5-8.1 HB VAL 69 - HA ALA 64 far 0 93 0 - 9.6-10.1 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 3.6-4.0 8438=87, 1.8/8408=85...(16) HB ILE 61 - HA ALA 64 far 0 61 0 - 9.2-10.6 Violated in 1 structures by 0.00 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 - 8.7-9.4 HG3 GLN 72 - QB ALA 64 far 0 93 0 - 8.9-9.9 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 4.5-5.0 1997/2.1=85...(10) H SER 9 - QB ALA 64 far 0 65 0 - 9.2-10.3 Violated in 20 structures by 0.35 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 4.5-5.0 9725=99, 6848/6844=91...(12) Violated in 20 structures by 0.43 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 4.2-4.6 9760=97, 6889/2.1=92...(8) Violated in 0 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 3.5-3.7 6889=94, 6895/1998=75...(8) Violated in 0 structures by 0.00 A. Peak 9705 from cnoeabs.peaks (0.43, 1.59, 29.68 ppm; 4.52 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 55 + HB2 ARG 66 OK 100 100 100 100 1.9-2.9 9495/3.0=47, 9708/1.8=41...(43) QD1 LEU 70 + HB2 ARG 66 OK 96 98 100 98 2.7-4.9 9712/2.9=48, 8470/2.9=45...(16) HB2 LYS 52 - HB2 ARG 66 far 6 61 10 - 5.4-7.8 QD1 LEU 55 - HB3 LYS 58 far 0 64 0 - 5.6-7.4 QD2 LEU 15 - HG13 ILE 77 far 0 77 0 - 8.4-10.8 QD1 LEU 70 - HB3 LYS 58 far 0 60 0 - 8.5-11.3 QD1 LEU 70 - HG13 ILE 77 far 0 73 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9706 from cnoeabs.peaks (0.33, 1.59, 29.68 ppm; 3.76 A): 6 out of 8 assignments used, quality = 1.00: QG2 ILE 61 + HB2 ARG 66 OK 99 99 100 100 2.0-3.6 9713/2.9=59, 9711/2.9=55...(22) QD2 LEU 55 + HB2 ARG 66 OK 85 100 85 100 3.4-4.9 2.1/2036=32, 9496/3.0=27...(43) QG1 VAL 21 + HG13 ILE 77 OK 52 67 80 99 4.2-4.8 8119/1.8=71, 9976/2.1=55...(8) HB2 LYS 58 + HB3 LYS 58 OK 52 52 100 100 1.8-1.8 1.8=100 QG2 ILE 61 + HB3 LYS 58 OK 43 62 70 99 3.7-5.0 1921/8377=48...(33) QD2 LEU 55 + HB3 LYS 58 OK 32 64 55 90 4.3-5.5 8351/8377=40...(19) QG2 VAL 76 - HG13 ILE 77 far 0 46 0 - 4.7-5.1 HB2 LYS 58 - HB2 ARG 66 far 0 90 0 - 6.0-9.4 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 2.7-4.1 9495/3.0=45, 9705/1.8=38...(40) QD1 LEU 70 + HB3 ARG 66 OK 93 100 95 98 4.1-5.6 9712/2.9=47, 9710/2.9=46...(13) 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 = 0.99: QG2 ILE 61 + HB3 ARG 66 OK 99 99 100 100 1.9-3.6 9713/2.9=74...(21) QD2 LEU 55 + HB3 ARG 66 OK 55 100 55 100 4.4-6.3 2.1/9708=37, 9496/3.0=36...(41) HB2 LYS 58 - HB3 ARG 66 far 0 88 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 9710 from cnoeabs.peaks (0.42, 1.29, 28.16 ppm; 3.56 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HG2 ARG 66 OK 98 100 100 98 2.0-3.6 8429/11166=55, 8470=52...(14) QD1 LEU 55 + HG2 ARG 66 OK 68 99 70 99 2.7-4.9 8470=37, 9712/1.8=32...(37) Violated in 0 structures by 0.00 A. Peak 9711 from cnoeabs.peaks (0.33, 1.29, 28.16 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.79: QG2 ILE 61 + HG2 ARG 66 OK 79 99 80 100 3.8-5.1 9713/1.8=81...(19) QD2 LEU 55 - HG2 ARG 66 far 0 100 0 - 5.2-7.2 HB2 LYS 58 - HG2 ARG 66 far 0 90 0 - 8.3-11.2 Violated in 17 structures by 0.52 A. Peak 9712 from cnoeabs.peaks (0.43, 1.13, 28.16 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 70 + HG3 ARG 66 OK 95 100 100 95 1.9-4.0 8429/8428=42...(17) QD1 LEU 55 + HG3 ARG 66 OK 69 100 70 99 2.2-4.8 9710/1.8=27, 9495/3.8=23...(39) Violated in 7 structures by 0.03 A. Peak 9713 from cnoeabs.peaks (0.33, 1.13, 28.16 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.69: QG2 ILE 61 + HG3 ARG 66 OK 69 99 70 100 3.9-5.2 8369=97, 9711/1.8=68...(20) QD2 LEU 55 - HG3 ARG 66 far 5 100 5 - 4.4-7.0 QG2 VAL 76 - HD3 LYS 98 far 2 30 5 - 4.6-7.9 HB2 LYS 58 - HG3 ARG 66 far 0 90 0 - 7.6-11.4 QG1 VAL 21 - HD3 LYS 98 far 0 46 0 - 9.5-13.4 Violated in 20 structures by 0.71 A. Peak 9714 from cnoeabs.peaks (0.76, 2.79, 42.68 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.92: HB3 LEU 55 + HD2 ARG 66 OK 80 100 80 100 2.8-5.7 9717/1.8=33, ~2081=30...(42) QD1 ILE 67 + HD2 ARG 66 OK 62 63 100 98 3.3-4.7 11166/2.8=55...(15) QG2 VAL 69 - HD2 ARG 66 poor 19 96 20 - 4.8-6.2 HG2 LYS 52 - HD2 ARG 66 far 8 79 10 - 4.5-8.3 QD2 LEU 36 - HD2 ARG 66 far 0 84 0 - 6.3-8.6 QD1 ILE 23 - HD2 ARG 66 far 0 99 0 - 9.5-11.3 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 70 + HD2 ARG 66 OK 98 100 100 98 2.7-4.1 9712/2.8=44, 9710/2.8=43...(17) QD1 LEU 55 + HD2 ARG 66 OK 84 99 85 100 3.2-5.4 9718/1.8=38, 9712/2.8=32...(40) Violated in 0 structures by 0.00 A. Peak 9716 from cnoeabs.peaks (0.33, 2.79, 42.68 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.94: QG2 ILE 61 + HD2 ARG 66 OK 94 99 95 100 2.8-5.6 9713/2.8=83, 9711/2.8=79...(21) QD2 LEU 55 - HD2 ARG 66 far 15 100 15 - 4.7-7.0 HB2 LYS 58 - HD2 ARG 66 far 0 90 0 - 5.9-10.1 Violated in 7 structures by 0.13 A. Peak 9717 from cnoeabs.peaks (0.78, 2.90, 42.68 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 55 + HD3 ARG 66 OK 97 97 100 100 3.3-5.2 1.8/2081=42, 9714/1.8=38...(45) QD1 ILE 67 + HD3 ARG 66 OK 94 94 100 100 3.8-4.9 11166/2.8=83...(14) QG2 VAL 69 - HD3 ARG 66 far 15 100 15 - 5.1-5.9 HG2 LYS 52 - HD3 ARG 66 far 0 99 0 - 5.6-8.2 QD2 LEU 36 - HD3 ARG 66 far 0 100 0 - 6.5-8.2 QD1 ILE 23 - HD3 ARG 66 far 0 79 0 - 9.5-12.2 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 3.6-5.0 9715/1.8=34, 9712/2.8=32...(40) QD1 LEU 70 + HD3 ARG 66 OK 92 99 95 98 2.9-5.3 9712/2.8=44, 9710/2.8=42...(15) 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: QG2 ILE 61 + HD3 ARG 66 OK 100 100 100 100 2.6-4.3 9713/2.8=80, 9711/2.8=76...(19) QD2 LEU 55 + HD3 ARG 66 OK 45 100 45 100 5.0-6.6 2.1/9718=43, 3.1/2081=34...(38) HB2 LYS 58 - HD3 ARG 66 far 0 94 0 - 6.1-9.7 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: HG3 GLU 56 + HD3 ARG 66 OK 99 99 100 100 2.4-4.2 1.8/9522=90, 9524=86...(10) HB2 GLU 56 + HD3 ARG 66 OK 85 100 85 100 3.8-6.7 3.0/9522=73, 3.0/9526=68...(13) HB3 GLU 63 - HD3 ARG 66 far 0 65 0 - 6.0-8.4 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 1.9-5.0 9522=98, 1.8/9524=79...(12) HG2 GLU 54 - HD3 ARG 66 far 0 85 0 - 9.3-11.9 Violated in 1 structures by 0.01 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 2.0-4.8 9522/1.8=84, 4.0/9525=69...(13) HG2 GLU 54 - HD2 ARG 66 far 0 97 0 - 9.1-11.9 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 2.4-3.5 9524/1.8=83, 9523=81...(10) HB2 GLU 56 + HD2 ARG 66 OK 92 97 95 100 4.1-6.1 3.0/9525=80, 3.0/9723=65...(14) Violated in 0 structures by 0.00 A. Peak 9726 from cnoeabs.peaks (3.55, 2.79, 42.68 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 56 + HD2 ARG 66 OK 100 100 100 100 2.8-4.6 9525=100, 9526/1.8=93...(15) HA ILE 67 + HD2 ARG 66 OK 88 99 90 100 4.8-6.3 ~6876=46, ~2060=44...(13) HA TRP 48 - HD2 ARG 66 far 0 79 0 - 9.4-11.9 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 3 assignments used, quality = 1.00: HA GLU 56 + HD3 ARG 66 OK 99 99 100 100 3.0-5.0 9526=96, 9525/1.8=95...(16) HA ILE 67 + HD3 ARG 66 OK 89 99 90 100 5.6-6.5 ~6876=48, ~2060=46...(12) HA TRP 48 - HD3 ARG 66 far 0 84 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (6.88, 1.59, 29.68 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.63: H TRP 60 + HB3 LYS 58 OK 63 64 100 98 2.7-3.7 6790/9618=69...(8) H ASP 65 - HB2 ARG 66 poor 20 100 20 - 5.3-6.2 HZ PHE 104 - HG13 ILE 77 far 0 59 0 - 7.6-9.8 H TRP 60 - HB2 ARG 66 far 0 100 0 - 8.5-10.2 QD PHE 41 - HG13 ILE 77 far 0 70 0 - 8.8-10.8 HH2 TRP 80 - HG13 ILE 77 far 0 76 0 - 9.5-12.9 H LEU 17 - HG13 ILE 77 far 0 41 0 - 9.6-10.5 H ASP 65 - HB3 LYS 58 far 0 64 0 - 9.8-11.1 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 4.6-4.8 6865/6881=95...(10) HD22 ASN 71 + HB ILE 67 OK 63 63 100 100 4.0-5.9 ~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 4.0-4.6 6938/2109=88...(9) H PHE 10 - QG2 ILE 67 far 0 100 0 - 9.7-10.8 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 = 0.96: H ARG 66 + QD1 ILE 67 OK 93 98 95 100 3.9-5.3 6865/2132=75...(17) HD22 ASN 71 + QD1 ILE 67 OK 46 77 60 99 4.9-6.2 1.7/9735=67...(10) HE22 GLN 49 - QD1 ILE 67 far 0 98 0 - 9.0-9.8 Violated in 17 structures by 0.10 A. Peak 9735 from cnoeabs.peaks (6.80, 0.80, 12.36 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.60: HD21 ASN 71 + QD1 ILE 67 OK 60 100 60 100 4.6-6.5 8437/2135=98, ~8440=61...(10) Violated in 18 structures by 0.69 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 3.9-4.1 6865/6884=71...(14) HD22 ASN 71 - HG13 ILE 67 far 0 95 0 - 6.1-7.6 H THR 37 - HD2 LYS 58 far 0 80 0 - 7.5-8.8 HE22 GLN 49 - HB2 GLN 50 far 0 62 0 - 7.5-8.7 H ARG 66 - HD2 LYS 58 far 0 66 0 - 8.7-11.5 H THR 37 - HB2 GLN 50 far 0 78 0 - 8.9-10.8 H GLN 72 - HG13 ILE 67 far 0 59 0 - 9.2-9.6 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 3.8-4.6 6955=100, 6959/6938=73...(10) Violated in 1 structures by 0.01 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 3.4-3.9 9851=98, 6955/2109=60...(10) 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 4.2-4.6 3.8/6895=76...(8) HB2 ASN 68 + HB ILE 67 OK 99 99 100 99 4.9-5.3 3.8/6895=76, ~8436=49...(8) Violated in 0 structures by 0.00 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 4.0-5.2 1.8/8399=99...(22) HG2 GLU 63 + HB ILE 67 OK 100 100 100 100 3.6-4.3 8399=99, 6834/8411=72...(23) 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 = 0.99: HB3 ASN 71 + QG2 ILE 67 OK 99 99 100 100 3.2-4.9 9856=85, 1.8/9855=80...(11) HA LYS 52 - QG2 ILE 67 far 0 77 0 - 7.0-8.4 Violated in 13 structures by 0.10 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 4.0-4.5 8399/2.1=88, 8394=72...(21) HG3 GLU 63 + QG2 ILE 67 OK 100 100 100 100 4.3-5.1 1.8/8394=61, ~8399=61...(21) Violated in 0 structures by 0.00 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 2.2-3.0 8399/3.0=60, 8397=49...(22) HG3 GLU 63 + HG12 ILE 67 OK 100 100 100 100 2.3-3.5 8433/2.1=49, 8397=49...(23) 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 7 assignments used, quality = 1.00: HG2 GLU 63 + HG13 ILE 67 OK 100 100 100 100 2.1-3.5 8399/3.0=54, 8398=50...(22) HG3 GLU 63 + HG13 ILE 67 OK 100 100 100 100 2.2-3.0 8398=50, 8433/2.1=46...(23) HB3 GLU 54 - HB2 GLN 50 far 0 59 0 - 4.8-6.2 HB3 GLU 54 - HD2 LYS 58 far 0 61 0 - 5.4-7.8 HG3 GLN 27 - HD2 LYS 58 far 0 79 0 - 8.6-11.0 HG2 GLU 110 - HD2 LYS 58 far 0 83 0 - 9.5-35.1 HG2 GLU 110 - HB2 GLN 50 far 0 81 0 - 9.7-37.7 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 = 0.99: HA GLU 63 + QD1 ILE 67 OK 99 100 100 99 3.4-4.2 1963/2.1=59, 9663=46...(17) Violated in 17 structures by 0.12 A. Peak 9753 from cnoeabs.peaks (0.43, 0.90, 17.00 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + QG2 ILE 67 OK 99 99 100 100 2.5-4.0 8429/2114=82...(18) QD1 LEU 55 - QG2 ILE 67 far 0 100 0 - 5.6-6.7 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 = 1.00: QD1 LEU 70 + HG12 ILE 67 OK 100 100 100 100 4.1-5.2 8429/2.1=93...(10) QD1 LEU 55 - HG12 ILE 67 far 0 96 0 - 6.7-7.9 Violated in 18 structures by 0.47 A. Peak 9755 from cnoeabs.peaks (0.41, 1.60, 28.69 ppm; 4.65 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 70 + HG13 ILE 67 OK 97 97 100 100 3.5-4.9 8429/2.1=95, 9754/1.8=83...(13) QD1 LEU 55 + HD2 LYS 58 OK 44 69 65 99 5.1-7.7 ~1839=48, ~9499=42...(22) QD1 LEU 55 - HG13 ILE 67 far 4 88 5 - 5.5-6.8 QD1 LEU 55 - HB2 GLN 50 far 0 66 0 - 7.9-9.4 QD1 LEU 70 - HD2 LYS 58 far 0 78 0 - 8.0-11.7 QD1 LEU 70 - HB2 GLN 50 far 0 76 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 9756 from cnoeabs.peaks (1.93, 1.25, 28.69 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.99: HB3 GLU 63 + HG12 ILE 67 OK 99 99 100 100 4.5-5.3 ~9750=47, 9686/9687=46...(20) HB3 LEU 70 - HG12 ILE 67 far 0 96 0 - 5.8-6.5 HG3 GLU 56 - HG12 ILE 67 far 0 68 0 - 7.8-9.6 Violated in 16 structures by 0.23 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 4.0-4.3 8406=94, 2.1/1998=89...(15) HB3 LYS 52 - HB ILE 67 far 0 87 0 - 8.3-11.9 Violated in 17 structures by 0.08 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 2.1/8426=90, 2.9/2098=75...(11) HB3 LYS 52 - HA ILE 67 far 0 81 0 - 5.5-9.1 Violated in 0 structures by 0.00 A. Peak 9763 from cnoeabs.peaks (0.90, 4.51, 56.73 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 67 + HA ASN 68 OK 100 100 100 100 3.5-3.7 8436=70, 6896/3.0=58...(20) QG1 VAL 69 + HA ASP 65 OK 25 39 80 79 3.8-4.9 9704/3.6=32, 9801=27...(10) QG1 VAL 69 - HA ASN 68 far 0 100 0 - 4.9-5.1 QG2 ILE 67 - HA ASP 65 far 0 40 0 - 6.3-6.6 QG2 VAL 103 - HA ASN 68 far 0 100 0 - 9.8-12.6 Violated in 3 structures by 0.01 A. Peak 9764 from cnoeabs.peaks (0.80, 4.51, 56.73 ppm; 4.43 A): 2 out of 11 assignments used, quality = 0.90: QG2 VAL 69 + HA ASN 68 OK 87 87 100 100 4.8-5.0 8444/3.0=65, 2182/3.6=64...(12) QG2 VAL 69 + HA ASP 65 OK 25 30 90 92 4.4-5.8 9800=40, 2.1/9801=35...(13) QD1 ILE 67 - HA ASN 68 far 0 100 0 - 5.7-5.9 QD1 ILE 67 - HA ASP 65 far 0 40 0 - 6.3-7.4 QG2 VAL 6 - HA ASP 65 far 0 21 0 - 6.8-11.2 QD2 LEU 36 - HA ASP 65 far 0 37 0 - 7.2-7.8 HB3 LEU 55 - HA ASP 65 far 0 22 0 - 7.4-8.7 QG2 VAL 102 - HA ASN 68 far 0 65 0 - 7.6-9.0 QG2 ILE 28 - HA ASP 65 far 0 32 0 - 8.2-9.2 QD2 LEU 36 - HA ASN 68 far 0 98 0 - 9.8-10.6 HG2 LYS 52 - HA ASN 68 far 0 99 0 - 9.8-13.2 Violated in 5 structures by 0.03 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 4.2-4.6 6895/3.8=78...(8) HB ILE 67 + HB2 ASN 68 OK 99 100 100 99 4.9-5.3 6895/3.8=78, ~8436=51...(8) Violated in 0 structures by 0.00 A. Peak 9776 from cnoeabs.peaks (3.86, 3.00, 38.47 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 69 + HB3 ASN 68 OK 100 100 100 100 5.0-5.1 3.0/6927=93...(10) HA VAL 69 + HB2 ASN 68 OK 100 100 100 100 5.2-5.4 ~6927=65, ~6926=65...(14) HA ILE 61 - HB3 ASN 68 far 0 68 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9779 from cnoeabs.peaks (6.92, 3.00, 38.47 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.43: H ASP 65 + HB3 ASN 68 OK 43 65 100 66 4.8-5.1 3.0/2010=46, 6849/8442=36 H ASP 65 - HB2 ASN 68 far 0 65 0 - 6.2-6.7 HD2 HIS 7 - HB3 ASN 68 far 0 59 0 - 9.5-16.3 Violated in 20 structures by 0.42 A. Peak 9783 from cnoeabs.peaks (7.81, 3.00, 38.47 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.27: HD22 ASN 71 + HB2 ASN 68 OK 27 87 35 89 4.3-6.8 9849/3.0=47, ~9848=36...(8) H ARG 66 - HB3 ASN 68 far 9 94 10 - 4.8-5.3 HD22 ASN 71 - HB3 ASN 68 far 0 87 0 - 4.9-7.5 H ARG 66 - HB2 ASN 68 far 0 94 0 - 6.5-7.0 Violated in 20 structures by 1.44 A. Peak 9786 from cnoeabs.peaks (8.17, 3.00, 38.47 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: H LEU 70 + HB3 ASN 68 OK 100 100 100 100 5.0-5.3 6941/6927=88...(10) H LEU 70 - HB2 ASN 68 far 0 100 0 - 5.6-5.9 H PHE 10 - HB3 ASN 68 far 0 100 0 - 5.9-7.5 H PHE 10 - HB2 ASN 68 far 0 100 0 - 6.9-8.4 Violated in 20 structures by 0.57 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 3.9-5.0 7022=99, 7003/6987=77...(12) H VAL 103 - HA VAL 69 far 0 96 0 - 7.1-9.7 Violated in 14 structures by 0.23 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 4.1-4.5 6990/6987=90...(8) H ILE 11 + HA VAL 69 OK 39 81 60 81 5.7-6.6 9796/2189=67, ~9801=20...(5) H ALA 24 - HA VAL 69 far 0 92 0 - 8.1-8.7 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: HD21 ASN 68 + HA VAL 69 OK 99 100 100 99 3.3-3.5 8447/2189=54...(14) HE22 GLN 72 + HA VAL 69 OK 75 100 75 100 2.8-5.8 9876=100, 1.7/9874=70...(10) QD PHE 10 - HA VAL 69 far 0 93 0 - 6.4-7.5 QE PHE 40 - HA VAL 69 far 0 100 0 - 9.2-10.2 QE PHE 99 - HA VAL 69 far 0 98 0 - 9.8-11.7 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 6 assignments used, quality = 1.00: HD21 ASN 68 + QG2 VAL 69 OK 99 100 100 99 4.1-4.4 8447/2.1=52...(14) QD PHE 10 + QG2 VAL 69 OK 58 99 60 99 4.2-5.3 2.5/9806=54, ~8452=41...(17) HE22 GLN 72 - QG2 VAL 69 far 0 100 0 - 5.3-7.8 QE PHE 40 - QG2 VAL 69 far 0 98 0 - 6.2-6.9 HZ PHE 40 - QG2 VAL 69 far 0 65 0 - 7.3-8.6 HH2 TRP 48 - QG2 VAL 69 far 0 88 0 - 7.4-8.3 Violated in 19 structures by 0.11 A. Peak 9796 from cnoeabs.peaks (8.96, 0.89, 22.09 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.97: H ILE 11 + QG1 VAL 69 OK 97 99 100 98 2.9-3.6 6081/9803=62...(10) H ASP 26 - QG1 VAL 69 poor 13 57 70 31 4.0-4.7 144/8452=17...(4) H ASN 71 - QG1 VAL 69 far 0 92 0 - 5.2-5.5 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 = 0.37: HE21 GLN 72 + QG1 VAL 69 OK 37 100 40 93 4.4-6.8 9874/2189=48, 9869=43...(6) HD2 HIS 7 - QG1 VAL 69 far 0 100 0 - 8.7-14.8 H ILE 61 - QG1 VAL 69 far 0 96 0 - 9.1-9.8 H ALA 57 - QG1 VAL 69 far 0 91 0 - 9.6-10.2 Violated in 20 structures by 1.42 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 3.1-3.4 3.0/6944=63...(19) Violated in 0 structures by 0.00 A. Peak 9800 from cnoeabs.peaks (4.55, 0.78, 22.09 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.86: HA ASP 65 + QG2 VAL 69 OK 86 100 90 96 4.4-5.8 9801/2.1=47...(13) HA ILE 11 - QG2 VAL 69 far 0 95 0 - 5.5-6.3 HB THR 37 - QG2 VAL 69 far 0 59 0 - 7.3-8.1 HA TYR 39 - QG2 VAL 69 far 0 79 0 - 9.4-10.3 Violated in 19 structures by 0.34 A. Peak 9801 from cnoeabs.peaks (4.54, 0.89, 22.09 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.97: HA ASP 65 + QG1 VAL 69 OK 91 100 95 96 3.8-4.9 9800/2.1=55, 3.6/9704=43...(11) HA ILE 11 + QG1 VAL 69 OK 68 79 100 86 2.8-3.6 3.0/9796=55...(8) HA ASN 68 - QG1 VAL 69 far 0 73 0 - 4.9-5.1 HA TYR 39 - QG1 VAL 69 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9802 from cnoeabs.peaks (5.31, 0.78, 22.09 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 10 - QG2 VAL 69 far 0 97 0 - 5.9-6.9 HA ASP 26 - QG2 VAL 69 far 0 100 0 - 7.1-7.9 Violated in 20 structures by 1.04 A. Peak 9803 from cnoeabs.peaks (5.32, 0.89, 22.09 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.79: HA PHE 10 + QG1 VAL 69 OK 79 100 80 99 3.9-4.8 3.0/8452=62, 3.0/8453=59...(12) HA ASP 26 - QG1 VAL 69 far 0 99 0 - 6.0-6.5 Violated in 20 structures by 0.63 A. Peak 9804 from cnoeabs.peaks (2.99, 0.89, 22.09 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.98: HB3 ASN 68 + QG1 VAL 69 OK 98 98 100 100 3.6-4.0 8443=94, 6927/2188=68...(11) HB2 ASN 68 - QG1 VAL 69 far 0 98 0 - 4.7-5.0 HE3 LYS 58 - QG1 VAL 69 far 0 98 0 - 7.5-9.4 HB2 PHE 99 - QG1 VAL 69 far 0 79 0 - 9.5-11.3 Violated in 20 structures by 0.29 A. Peak 9805 from cnoeabs.peaks (3.00, 0.78, 22.09 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASN 68 + QG2 VAL 69 OK 100 100 100 100 4.3-4.7 8444=98, 8443/2.1=92...(13) HB2 ASN 68 - QG2 VAL 69 far 0 100 0 - 5.4-5.7 HE3 LYS 58 - QG2 VAL 69 far 0 100 0 - 7.2-8.9 Violated in 3 structures by 0.02 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 3.7-4.9 8453/2.1=89, ~8452=64...(18) HD2 ARG 66 - QG2 VAL 69 far 9 95 10 - 4.8-6.2 HE3 LYS 52 - QG2 VAL 69 far 0 99 0 - 6.2-8.4 HB2 TRP 48 - QG2 VAL 69 far 0 81 0 - 7.8-8.8 Violated in 5 structures by 0.05 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 3.9-4.9 8452/2.1=91, 1.8/9806=77...(16) HG3 GLN 72 + QG2 VAL 69 OK 51 95 55 98 4.4-5.8 9873/2183=60...(11) HB3 ASP 65 - QG2 VAL 69 far 0 100 0 - 5.5-6.9 HB2 PHE 40 - QG2 VAL 69 far 0 98 0 - 9.0-10.7 Violated in 1 structures by 0.02 A. Peak 9809 from cnoeabs.peaks (3.00, 3.86, 65.82 ppm; 4.98 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASN 68 + HA VAL 69 OK 99 99 100 100 5.0-5.1 6926/3.0=96...(10) HB2 ASN 68 + HA VAL 69 OK 99 99 100 100 5.2-5.4 ~6927=72, ~6926=72...(14) HB2 PHE 99 - HA VAL 69 far 0 85 0 - 9.3-11.2 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 3.7-5.1 8488/7022=94...(19) QD1 ILE 77 - HA VAL 69 far 0 61 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 9813 from cnoeabs.peaks (1.42, 0.78, 22.09 ppm; 4.49 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 70 + QG2 VAL 69 OK 100 100 100 100 1.9-2.5 11285=100, 2.1/8577=88...(17) HB3 LYS 52 - QG2 VAL 69 poor 16 81 20 - 5.2-7.3 HB2 LEU 36 - QG2 VAL 69 far 0 68 0 - 7.1-8.0 HG13 ILE 11 - QG2 VAL 69 far 0 100 0 - 7.2-8.0 QB ALA 47 - QG2 VAL 69 far 0 100 0 - 7.5-8.6 QB ALA 57 - QG2 VAL 69 far 0 94 0 - 8.3-8.7 HB ILE 77 - QG2 VAL 69 far 0 61 0 - 9.3-10.8 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 = 0.53: HB3 LEU 12 + QG1 VAL 69 OK 53 99 55 98 3.9-5.3 1.8/10839=74, 10840=53...(12) HB VAL 103 - QG1 VAL 69 far 0 100 0 - 7.3-11.0 HG3 GLU 56 - QG1 VAL 69 far 0 90 0 - 9.1-9.8 HB VAL 76 - QG1 VAL 69 far 0 81 0 - 9.1-9.9 HB2 GLU 56 - QG1 VAL 69 far 0 63 0 - 9.7-10.3 Violated in 20 structures by 0.82 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...(18) QD2 LEU 70 - HB2 GLN 27 far 0 79 0 - 9.6-11.1 QD2 LEU 70 - HB3 GLN 27 far 0 78 0 - 10.0-12.0 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 4.1-5.5 8577/2.1=98...(13) Violated in 18 structures by 0.21 A. Peak 9821 from cnoeabs.peaks (0.78, 3.95, 57.67 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 69 + HA LEU 70 OK 100 100 100 100 3.1-3.4 9799=100, 6944/3.0=73...(20) QD1 ILE 23 + HA LEU 70 OK 41 81 55 94 4.6-5.5 8057/2327=56...(8) HG2 LYS 52 - HA LEU 70 far 0 99 0 - 5.1-8.1 QD1 ILE 67 - HA LEU 70 far 0 93 0 - 5.9-6.5 QG2 ILE 23 - HA LEU 70 far 0 91 0 - 6.4-7.3 HB3 LEU 55 - HA LEU 70 far 0 98 0 - 8.0-9.4 QD2 LEU 36 - HA LEU 70 far 0 99 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 9822 from cnoeabs.peaks (0.89, 3.95, 57.67 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.66: QD1 LEU 51 + HA LEU 70 OK 66 73 90 99 3.9-5.7 2.1/8466=81...(6) QG1 VAL 69 - HA LEU 70 far 0 100 0 - 5.4-5.4 QG2 ILE 67 - HA LEU 70 far 0 99 0 - 5.4-6.2 QG2 ILE 11 - HA LEU 70 far 0 61 0 - 9.0-10.1 QG1 VAL 103 - HA LEU 70 far 0 94 0 - 9.3-12.1 QG2 VAL 103 - HA LEU 70 far 0 100 0 - 9.5-11.9 Violated in 13 structures by 0.22 A. Peak 9823 from cnoeabs.peaks (0.77, -0.14, 20.06 ppm; 3.35 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 69 + QD2 LEU 70 OK 100 100 100 100 1.8-3.3 11285/2.1=77, 8577=71...(25) HG2 LYS 52 + QD2 LEU 70 OK 88 93 95 100 1.8-4.6 10432/2.1=57...(23) QD1 ILE 23 + QD2 LEU 70 OK 49 92 55 96 3.9-5.1 8935=45, 8144/9410=37...(12) QD1 ILE 67 - QD2 LEU 70 far 8 82 10 - 3.8-5.1 HB3 LEU 55 - QD2 LEU 70 far 0 100 0 - 4.8-6.4 QD2 LEU 36 - QD2 LEU 70 far 0 96 0 - 5.8-7.1 QG2 ILE 23 - QD2 LEU 70 far 0 79 0 - 6.0-7.2 QD1 ILE 11 - QD2 LEU 70 far 0 99 0 - 9.5-10.6 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 = 0.99: HA GLN 49 + QD2 LEU 70 OK 90 99 95 95 4.0-5.2 9421/9413=40...(11) HA LEU 51 + QD2 LEU 70 OK 88 88 100 100 4.1-5.1 3.9/9410=67, 3.6/8327=66...(11) HA ARG 66 + QD2 LEU 70 OK 48 99 50 98 4.2-5.3 8455/8577=60...(14) Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (3.56, 0.42, 25.38 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HA ILE 67 + QD1 LEU 70 OK 100 100 100 100 2.0-2.4 8426=99, 2133/8429=54...(17) HA ILE 67 - QD1 LEU 55 far 4 84 5 - 4.3-5.7 HA TRP 48 - QD1 LEU 70 far 0 87 0 - 5.5-6.4 HA GLU 56 - QD1 LEU 55 far 0 81 0 - 5.6-5.8 HA GLU 56 - QD1 LEU 70 far 0 98 0 - 5.7-7.0 HA TRP 48 - QD1 LEU 55 far 0 68 0 - 6.9-7.9 HA THR 74 - QD1 LEU 70 far 0 98 0 - 7.7-8.4 HB3 TRP 60 - QD1 LEU 55 far 0 74 0 - 8.9-10.2 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 2.3-3.4 9341=98, 9344/2.9=72...(20) 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 2 assignments used, quality = 1.00: HZ2 TRP 48 + HA LEU 70 OK 100 100 100 100 4.2-5.3 2.8/9341=84...(13) HZ3 TRP 42 - HA LEU 70 far 0 88 0 - 9.7-13.0 Violated in 8 structures by 0.07 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 2.0-3.0 9332=100, 2.8/9344=78...(21) 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 2.0-2.7 9344=99, 9343/1.8=91...(24) 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 3.2-4.1 9343=98, 9344/1.8=94...(27) Violated in 0 structures by 0.00 A. Peak 9837 from cnoeabs.peaks (7.32, 1.95, 40.19 ppm; 4.42 A): 1 out of 6 assignments used, quality = 1.00: HZ2 TRP 48 + HB3 LEU 70 OK 100 100 100 100 2.8-3.9 9332/1.8=85, 2.8/9343=77...(21) QE PHE 79 - HB ILE 90 far 7 47 15 - 3.3-7.7 HH2 TRP 16 - HB ILE 90 far 3 23 15 - 3.2-9.3 QE PHE 104 - HB ILE 90 far 0 49 0 - 6.5-10.9 QD PHE 99 - HB ILE 90 far 0 44 0 - 6.6-11.9 HE3 TRP 80 - HB ILE 90 far 0 44 0 - 7.6-14.9 Violated in 0 structures by 0.00 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 2.3-3.4 8327=100, 3.0/8464=63...(26) Violated in 0 structures by 0.00 A. Peak 9839 from cnoeabs.peaks (7.70, -0.14, 20.06 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H LEU 51 + QD2 LEU 70 OK 100 100 100 100 3.9-4.7 6631/8327=73...(15) H VAL 69 - QD2 LEU 70 far 10 98 10 - 4.3-5.9 Violated in 8 structures by 0.04 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 3.1-4.4 10480/2.1=75...(23) HH2 TRP 42 - QD2 LEU 70 far 0 63 0 - 7.9-11.3 HZ3 TRP 42 - QD2 LEU 70 far 0 88 0 - 8.1-10.5 HE22 GLN 50 - QD2 LEU 70 far 0 61 0 - 8.3-10.4 HZ PHE 10 - QD2 LEU 70 far 0 100 0 - 9.2-10.7 Violated in 2 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 3.8-5.2 2.5/9840=86, 9331/2.1=69...(19) QE PHE 40 + QD2 LEU 70 OK 45 93 55 87 5.2-6.7 8326/9410=41...(11) HD21 ASN 68 - QD2 LEU 70 far 0 77 0 - 6.4-8.2 HZ PHE 40 - QD2 LEU 70 far 0 100 0 - 6.5-8.1 HE22 GLN 72 - QD2 LEU 70 far 0 87 0 - 7.1-9.3 Violated in 2 structures by 0.01 A. Peak 9842 from cnoeabs.peaks (6.71, -0.14, 20.06 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 48 + QD2 LEU 70 OK 99 99 100 100 3.3-4.5 2.6/9350=84, 9329=67...(19) HE21 GLN 49 - QD2 LEU 70 far 0 65 0 - 5.5-7.6 HD22 ASN 78 - QD2 LEU 70 far 0 71 0 - 9.4-11.6 Violated in 1 structures by 0.01 A. Peak 9843 from cnoeabs.peaks (8.39, -0.14, 20.06 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.92: H ASP 53 + QD2 LEU 70 OK 84 99 85 100 4.3-5.3 6660/8327=65...(12) H ALA 73 + QD2 LEU 70 OK 49 98 50 100 4.9-5.2 2.9/8496=68...(11) H TRP 48 - QD2 LEU 70 far 0 91 0 - 5.4-6.6 H VAL 103 - QD2 LEU 70 far 0 93 0 - 10.0-11.5 Violated in 19 structures by 0.12 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 2.7-4.0 9350=100, 9346/2.1=63...(25) Violated in 1 structures by 0.01 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 4.1-4.8 9350/2.1=94, 9346/2.1=84...(22) HE1 TRP 48 - QD1 LEU 55 far 0 85 0 - 6.9-8.1 Violated in 3 structures by 0.02 A. Peak 9853 from cnoeabs.peaks (2.61, 4.59, 55.63 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.88: HG3 GLN 72 + HA ASN 71 OK 88 93 100 95 5.0-5.2 7000/3.6=75, 9850/2.9=55...(4) HG3 GLU 75 - HA ASN 71 poor 17 84 20 - 4.7-5.8 Violated in 20 structures by 0.48 A. Peak 9854 from cnoeabs.peaks (0.96, 4.59, 55.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.47: QG2 THR 74 + HA ASN 71 OK 47 100 50 94 4.2-4.8 2.1/2254=75...(6) HG3 LYS 52 - HA ASN 71 far 0 92 0 - 8.9-11.5 QG1 VAL 76 - HA ASN 71 far 0 93 0 - 9.2-9.7 QG1 VAL 25 - HA ASN 71 far 0 96 0 - 9.5-10.3 Violated in 20 structures by 0.86 A. Peak 9855 from cnoeabs.peaks (0.90, 2.94, 37.10 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + HB2 ASN 71 OK 100 100 100 100 3.2-5.4 8437/3.5=79, 9746/1.8=77...(10) QG1 VAL 69 - HB2 ASN 71 far 0 100 0 - 6.0-7.5 QG2 VAL 103 - HB2 ASN 71 far 0 100 0 - 10.0-12.8 Violated in 7 structures by 0.12 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 3.2-4.9 9746=98, 9855/1.8=86...(11) QG1 VAL 69 - HB3 ASN 71 far 0 99 0 - 6.1-7.3 QG1 VAL 76 - HB3 ASN 71 far 0 61 0 - 9.5-11.0 HG3 LYS 52 - HB3 ASN 71 far 0 63 0 - 9.5-13.6 Violated in 4 structures by 0.01 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 99 3.4-4.2 10212/9878=68...(12) QD1 LEU 12 + HA GLN 72 OK 55 100 55 100 4.7-6.2 2.1/9878=81, 8487/3.6=73...(22) QG2 VAL 25 - HA GLN 72 far 0 100 0 - 6.9-8.1 QG2 ILE 11 - HA GLN 72 far 0 100 0 - 7.9-9.8 HD2 LYS 98 - HA GLN 72 far 0 88 0 - 8.2-11.2 QG1 VAL 103 - HA GLN 72 far 0 82 0 - 8.6-11.3 QD1 LEU 51 - HA GLN 72 far 0 98 0 - 8.6-9.6 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 20 assignments used, quality = 0.98: QG2 VAL 102 + HB2 GLN 72 OK 91 99 100 92 1.9-4.0 10212/8075=50...(10) QD1 LEU 12 + HB2 GLN 72 OK 66 95 70 100 2.4-5.1 2.1/8075=64...(25) QD1 LEU 51 + HB2 GLU 54 OK 40 47 90 96 3.3-5.2 10683/1.8=64...(11) QD2 LEU 36 - HB2 GLU 54 poor 13 33 90 46 3.6-4.8 8257/9192=23, 9169=12...(6) QG2 VAL 25 - HB2 GLN 72 far 5 94 5 - 4.6-7.0 QG2 VAL 25 - HB2 GLU 54 far 0 58 0 - 5.3-6.4 QG2 ILE 11 - HB2 GLN 72 far 0 90 0 - 5.9-7.8 QG2 ILE 23 - HB2 GLN 72 far 0 84 0 - 6.1-7.3 HD2 LYS 98 - HG13 ILE 90 far 0 31 0 - 6.4-13.3 HD2 LYS 98 - HB2 GLU 94 far 0 56 0 - 6.5-9.2 QD1 LEU 51 - HB2 GLN 72 far 0 81 0 - 6.6-8.9 HG2 LYS 52 - HB2 GLU 54 far 0 37 0 - 7.6-8.7 QD1 LEU 12 - HB2 GLU 54 far 0 59 0 - 7.9-9.2 QG2 VAL 102 - HG13 ILE 90 far 0 59 0 - 8.4-15.2 HD2 LYS 98 - HB2 GLN 72 far 0 61 0 - 8.5-12.7 QD1 ILE 67 - HB2 GLN 72 far 0 81 0 - 9.2-10.6 QD2 LEU 36 - HB2 GLN 72 far 0 59 0 - 9.3-11.8 QD2 LEU 17 - HG13 ILE 90 far 0 56 0 - 9.4-13.7 QD1 ILE 67 - HB2 GLU 54 far 0 47 0 - 9.5-11.2 QG2 VAL 102 - HB2 GLU 94 far 0 94 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 9863 from cnoeabs.peaks (0.85, 2.28, 29.27 ppm; 3.92 A): 3 out of 16 assignments used, quality = 0.99: QG2 VAL 102 + HB3 GLN 72 OK 97 99 100 98 1.9-3.5 10212/8476=57...(17) QG2 VAL 102 + HB2 GLU 75 OK 54 85 100 64 2.9-4.7 10211/10501=31, 10215=16...(7) QD1 LEU 12 + HB3 GLN 72 OK 50 100 50 100 3.0-5.9 2.1/8476=75...(31) QG2 VAL 102 - HB3 GLU 75 far 13 86 15 - 4.0-5.9 QG2 VAL 25 - HB3 GLN 72 far 5 100 5 - 4.7-7.4 HD2 LYS 98 - HB3 GLU 75 far 0 77 0 - 5.0-8.2 HD2 LYS 98 - HB2 GLU 75 far 0 77 0 - 5.7-8.5 QG2 ILE 11 - HB3 GLN 72 far 0 100 0 - 5.9-8.0 QD1 LEU 12 - HB2 GLU 75 far 0 88 0 - 6.1-7.4 QD1 LEU 51 - HB3 GLN 72 far 0 99 0 - 6.6-9.7 QG1 VAL 103 - HB3 GLN 72 far 0 88 0 - 6.7-10.0 QD1 LEU 12 - HB3 GLU 75 far 0 88 0 - 7.6-8.8 HD2 LYS 98 - HB3 GLN 72 far 0 93 0 - 8.0-11.7 QG2 VAL 25 - HB2 GLU 75 far 0 88 0 - 9.1-9.9 QG1 VAL 103 - HB2 GLU 75 far 0 72 0 - 9.3-12.2 QG2 ILE 11 - HB2 GLU 75 far 0 87 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 9867 from cnoeabs.peaks (0.85, 2.29, 34.45 ppm; 4.11 A): 3 out of 13 assignments used, quality = 1.00: QD1 LEU 12 + HG2 GLN 72 OK 100 100 100 100 2.9-4.6 2.1/9880=74, 8775=60...(27) QG2 VAL 102 + HG2 GLN 72 OK 77 99 80 97 2.6-5.6 10212/9880=59...(11) QG2 VAL 25 + HG2 GLN 72 OK 24 100 65 37 4.4-5.4 10921/2174=16...(5) QG1 VAL 103 - HG2 GLN 96 far 6 56 10 - 4.4-10.7 QG2 ILE 11 - HG2 GLN 72 far 0 100 0 - 5.2-7.0 QG1 VAL 103 - HG2 GLN 72 far 0 88 0 - 5.8-10.0 QD1 LEU 51 - HG2 GLN 72 far 0 99 0 - 6.0-8.6 QG2 VAL 102 - HG2 GLN 96 far 0 68 0 - 7.2-10.4 HB2 LYS 84 - HG2 GLN 86 far 0 72 0 - 7.3-9.0 QG2 ILE 11 - HG2 GLN 96 far 0 70 0 - 7.7-12.7 HG LEU 15 - HG2 GLN 96 far 0 69 0 - 9.3-15.0 HD2 LYS 98 - HG2 GLN 96 far 0 60 0 - 9.4-12.4 QD1 LEU 109 - HG2 GLN 96 far 0 69 0 - 9.6-17.4 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 = 0.97: QG2 VAL 102 + HG3 GLN 72 OK 86 100 90 96 3.9-5.5 10212/9881=58...(8) QD1 LEU 12 + HG3 GLN 72 OK 80 100 80 100 3.2-5.5 2.1/9881=73...(25) QG2 VAL 25 - HG3 GLN 72 far 15 100 15 - 4.8-6.7 QD1 LEU 51 - HG3 GLN 72 far 0 98 0 - 6.0-9.7 QG2 ILE 11 - HG3 GLN 72 far 0 100 0 - 6.3-7.8 QG1 VAL 103 - HG3 GLN 72 far 0 82 0 - 7.3-10.8 Violated in 8 structures by 0.07 A. Peak 9871 from cnoeabs.peaks (3.85, 4.18, 58.89 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.63: HA ALA 73 + HA GLN 72 OK 63 63 100 100 4.7-4.8 3.6/7042=62, ~9857=49...(23) HA VAL 69 - HA GLN 72 far 5 97 5 - 5.2-6.3 Violated in 20 structures by 0.21 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 1.9-3.4 2174=95, 9873/1.8=82...(13) HA GLU 94 - HG2 GLN 96 far 0 63 0 - 5.9-7.8 HB2 SER 107 - HG2 GLN 96 far 0 43 0 - 8.3-17.8 HA GLN 81 - HG2 GLN 86 far 0 74 0 - 9.1-9.6 HB3 SER 107 - HG2 GLN 96 far 0 68 0 - 9.1-16.9 Violated in 0 structures by 0.00 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 2.1-3.9 2174/1.8=88, 8456=72...(14) 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 3.6-4.5 8476/3.0=67, 8780=66...(26) Violated in 4 structures by 0.03 A. Peak 9879 from cnoeabs.peaks (0.63, 1.99, 29.27 ppm; 3.44 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 12 + HB2 GLN 72 OK 100 100 100 100 1.9-2.9 8075=83, 8476/1.8=57...(25) QD1 ILE 90 + HB2 GLU 94 OK 56 76 80 92 1.9-5.5 3572=25, 10115/3.0=22...(22) QD1 ILE 90 + HG13 ILE 90 OK 44 44 100 100 2.1-2.1 2.1=100 QD1 LEU 83 + HG13 ILE 90 OK 22 38 85 69 1.9-7.0 10569/3.2=36, ~10570=26...(6) QD1 LEU 83 - HB2 GLU 94 far 0 67 0 - 5.4-7.8 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 1.8-4.3 9881/1.8=71, 8476/3.0=64...(28) QD1 ILE 90 - HG2 GLN 96 far 0 35 0 - 6.5-10.2 QD1 ILE 77 - HG2 GLN 72 far 0 65 0 - 6.7-8.7 QD1 ILE 90 - HG2 GLN 86 far 0 37 0 - 6.8-11.6 QD1 LEU 83 - HG2 GLN 86 far 0 63 0 - 7.0-8.3 QD2 LEU 12 - HG2 GLN 96 far 0 69 0 - 8.6-12.6 QD1 LEU 83 - HG2 GLN 96 far 0 59 0 - 8.9-12.3 Violated in 2 structures by 0.02 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 2.6-4.8 8776=81, 9880/1.8=81...(25) QD1 ILE 77 - HG3 GLN 72 far 0 73 0 - 6.5-8.8 Violated in 9 structures by 0.16 A. Peak 9882 from cnoeabs.peaks (0.29, 2.28, 29.27 ppm; 4.23 A): 3 out of 8 assignments used, quality = 0.99: QG2 VAL 76 + HB3 GLU 75 OK 86 87 100 99 4.1-4.5 ~9963=55, 2406/4.6=51...(11) QG2 VAL 76 + HB2 GLU 75 OK 86 86 100 99 2.9-3.4 2.1/9963=53, 2406/4.6=51...(14) QG2 VAL 76 + HB3 GLN 72 OK 73 100 80 92 4.0-5.3 8072/8476=67...(7) HG2 LYS 98 - HB3 GLU 75 far 0 53 0 - 6.4-9.2 HG2 LYS 98 - HB2 GLU 75 far 0 53 0 - 6.8-9.4 QG1 VAL 21 - HB2 GLU 75 far 0 73 0 - 8.7-9.6 QG1 VAL 21 - HB3 GLU 75 far 0 74 0 - 9.4-10.4 HG2 LYS 98 - HB3 GLN 72 far 0 68 0 - 9.9-12.1 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 4.1-5.2 9961=90, 8504/9878=76...(11) HG2 LYS 98 - HA GLN 72 far 0 82 0 - 9.3-11.7 Violated in 1 structures by 0.01 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 3.9-4.6 7042=100, 7036/3.6=81...(12) H ASN 78 - HA GLN 72 far 0 93 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (8.48, 2.28, 29.27 ppm; 4.86 A): 3 out of 8 assignments used, quality = 0.94: H THR 74 + HB2 GLU 75 OK 85 87 100 99 4.8-5.4 7049/4.0=71...(10) H ASN 78 + HB2 GLU 75 OK 38 66 90 65 5.2-5.8 2357/3.0=53, 4.1/10011=9...(5) H ASN 78 + HB3 GLU 75 OK 33 66 75 66 5.2-5.9 2357/3.0=53...(4) H THR 74 - HB3 GLN 72 poor 20 100 20 - 5.0-6.3 H THR 74 - HB3 GLU 75 far 0 87 0 - 6.0-6.5 H ASN 78 - HB3 GLN 72 far 0 82 0 - 9.0-10.0 H ASP 82 - HB3 GLU 75 far 0 77 0 - 9.2-10.0 H ASP 82 - HB2 GLU 75 far 0 77 0 - 9.9-10.5 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 3.4-4.2 9850=98, 6990/7000=92...(8) H ILE 11 - HG3 GLN 72 far 0 96 0 - 7.9-9.6 H ALA 24 - HG3 GLN 72 far 0 71 0 - 8.0-10.6 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 3.6-3.9 8498=100, 3.0/7045=70...(11) HA TRP 48 + QB ALA 73 OK 71 75 100 95 3.3-3.8 4.6/8478=45, 9314=42...(8) HA VAL 76 - QB ALA 73 far 0 77 0 - 6.3-6.9 HA ILE 67 - QB ALA 73 far 0 98 0 - 6.6-7.6 HA PRO 43 - QB ALA 73 far 0 68 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 9893 from cnoeabs.peaks (2.28, 1.52, 17.64 ppm; 4.65 A): 2 out of 9 assignments used, quality = 0.99: HG2 GLN 72 + QB ALA 73 OK 94 99 95 100 3.9-5.6 2311/2328=76...(19) HB3 GLN 72 + QB ALA 73 OK 80 100 80 100 3.9-5.6 2302/2328=80...(22) HB2 GLU 75 - QB ALA 73 far 0 98 0 - 5.7-6.1 HB3 GLU 75 - QB ALA 73 far 0 98 0 - 7.0-7.4 HG3 GLU 101 - QB ALA 73 far 0 100 0 - 7.8-9.5 HB3 GLN 49 - QB ALA 73 far 0 71 0 - 8.0-9.1 HG2 GLN 49 - QB ALA 73 far 0 96 0 - 8.8-10.3 HG2 GLU 101 - QB ALA 73 far 0 100 0 - 8.9-10.6 HB2 ASP 26 - QB ALA 73 far 0 61 0 - 9.0-10.9 Violated in 1 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 4.0-4.3 9857=100, 7003/2328=89...(16) HD22 ASN 71 - QB ALA 73 far 0 90 0 - 7.2-8.6 H VAL 102 - QB ALA 73 far 0 100 0 - 7.2-9.0 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 4.3-5.2 3.0/2327=94...(11) HE3 TRP 42 - QB ALA 73 far 0 99 0 - 6.7-8.4 H PHE 79 - QB ALA 73 far 0 97 0 - 7.2-8.0 Violated in 7 structures by 0.04 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 100 100 100 100 4.6-5.1 6294/8931=98...(9) H ASN 71 + QB ALA 73 OK 96 96 100 100 4.3-5.1 3.6/2327=94...(13) H LEU 15 - QB ALA 73 far 0 73 0 - 7.4-8.2 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 5 assignments used, quality = 1.00: HB VAL 69 + QB ALA 73 OK 100 100 100 100 4.1-5.5 2.1/8449=98...(9) HB2 GLN 72 + QB ALA 73 OK 91 91 100 100 3.9-5.2 7028/2328=82...(19) HB3 LEU 70 + QB ALA 73 OK 90 90 100 100 4.6-5.4 2.9/2327=94, 3.1/8496=86...(10) HB3 GLU 101 - QB ALA 73 far 0 87 0 - 6.5-8.2 HB2 GLU 54 - QB ALA 73 far 0 97 0 - 9.1-10.0 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 2 assignments used, quality = 1.00: QG2 VAL 76 + HA ALA 73 OK 100 100 100 100 3.3-3.9 9960=100, 2.1/2399=76...(17) QG1 VAL 21 - HA ALA 73 far 0 94 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 9904 from cnoeabs.peaks (0.28, 1.52, 17.64 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 76 + QB ALA 73 OK 99 99 100 100 4.5-5.0 9960/2.1=97, ~2399=70...(15) QG1 VAL 21 - QB ALA 73 far 0 84 0 - 6.0-6.9 Violated in 1 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 4.0-4.7 2.1/9960=87, 2.1/2399=85...(14) QG1 VAL 14 - HA ALA 73 far 0 100 0 - 5.2-6.4 QG2 THR 74 - HA ALA 73 far 0 97 0 - 6.0-6.1 QG1 VAL 25 - HA ALA 73 far 0 82 0 - 8.0-8.8 HG3 LYS 52 - HA ALA 73 far 0 99 0 - 9.2-13.0 Violated in 10 structures by 0.07 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: QG2 THR 74 + QB ALA 73 OK 96 97 100 99 4.9-5.1 3.2/8498=67...(8) QG1 VAL 76 + QB ALA 73 OK 95 100 95 100 4.6-5.3 9905/2.1=73...(12) QG1 VAL 14 - QB ALA 73 far 0 100 0 - 5.4-6.6 HG3 LYS 52 - QB ALA 73 far 0 99 0 - 5.7-8.8 QG1 VAL 25 - QB ALA 73 far 0 82 0 - 5.7-6.5 HB2 LEU 15 - QB ALA 73 far 0 99 0 - 9.1-10.4 Violated in 19 structures by 0.11 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 3.5-4.4 2.1/2338=82, 3.2/8497=64...(14) QG2 ILE 77 - HA VAL 76 far 0 75 0 - 6.1-6.2 Violated in 13 structures by 0.10 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 95 97 100 98 4.2-5.1 9907/3.2=71, ~2338=48...(11) QG2 ILE 77 + QG1 VAL 76 OK 80 85 100 95 4.4-5.0 2438/4.2=58, 3.2/9983=55...(8) QG2 ILE 77 - QG1 VAL 14 far 0 49 0 - 5.8-6.9 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 5.1-5.6 4.0/2344=81, 3.0/9929=65...(14) HB3 GLU 75 + HB THR 74 OK 100 100 100 100 5.6-6.0 4.0/2344=81, 3.0/9929=65...(13) HB3 GLN 72 - HB THR 74 far 0 100 0 - 6.7-7.4 HG2 GLN 72 - HB THR 74 far 0 88 0 - 7.3-8.2 HG3 GLU 101 - HB THR 74 far 0 98 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9912 from cnoeabs.peaks (2.27, 0.96, 21.66 ppm; 4.35 A): 2 out of 22 assignments used, quality = 0.78: HB3 GLU 75 + QG2 THR 74 OK 60 100 60 99 4.9-5.3 3.0/9938=75, 3.0/9948=63...(11) HB2 GLU 75 + QG2 THR 74 OK 45 100 45 100 5.0-5.4 3.0/9938=75, 3.0/9948=63...(12) HB2 GLU 75 - QG1 VAL 76 far 9 90 10 - 5.2-5.4 HB3 GLU 75 - QG1 VAL 76 far 0 90 0 - 6.0-6.3 HB3 GLN 72 - QG1 VAL 76 far 0 87 0 - 6.3-7.8 HG2 GLN 72 - QG1 VAL 76 far 0 69 0 - 6.5-9.3 HB2 GLU 75 - QG1 VAL 14 far 0 54 0 - 6.8-8.0 HG2 GLN 96 - QG1 VAL 14 far 0 54 0 - 6.9-9.1 HB3 GLN 72 - QG1 VAL 14 far 0 51 0 - 7.4-9.4 HB3 GLN 72 - QG2 THR 74 far 0 99 0 - 7.5-8.1 HG2 GLN 72 - QG1 VAL 14 far 0 38 0 - 7.6-9.8 HB3 GLU 75 - QG1 VAL 14 far 0 53 0 - 7.9-9.0 HG3 GLU 101 - QG1 VAL 76 far 0 83 0 - 8.0-9.4 HG2 GLN 72 - QG2 THR 74 far 0 82 0 - 8.1-8.8 HG2 GLN 96 - QG1 VAL 76 far 0 90 0 - 8.5-10.7 HB3 GLN 49 - QG2 THR 74 far 0 95 0 - 8.9-11.1 HG3 GLU 101 - QG2 THR 74 far 0 96 0 - 9.1-11.0 HG3 GLU 101 - QG1 VAL 14 far 0 48 0 - 9.2-10.3 HG2 GLU 101 - QG1 VAL 76 far 0 84 0 - 9.3-10.5 HG2 GLN 49 - QG2 THR 74 far 0 75 0 - 9.5-12.6 HG3 GLU 94 - QG1 VAL 14 far 0 49 0 - 9.9-12.6 HG3 GLN 89 - QG1 VAL 76 far 0 62 0 - 10.0-13.5 Violated in 20 structures by 0.29 A. Peak 9914 from cnoeabs.peaks (6.70, 3.54, 66.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.99: HD1 TRP 48 + HA THR 74 OK 99 100 100 99 3.3-4.2 8478/8498=55...(15) HD1 TRP 48 - HA VAL 76 far 0 84 0 - 8.8-9.4 Violated in 5 structures by 0.03 A. Peak 9915 from cnoeabs.peaks (7.45, 0.94, 21.61 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.52: HZ3 TRP 16 + QG1 VAL 76 OK 52 99 70 76 3.1-6.2 8884/8500=36...(9) HZ2 TRP 16 - QG1 VAL 76 poor 19 93 20 - 3.6-7.2 H GLY 97 - QG1 VAL 76 far 0 84 0 - 8.7-9.8 H VAL 25 - QG1 VAL 76 far 0 100 0 - 9.4-10.0 Violated in 14 structures by 0.71 A. Peak 9916 from cnoeabs.peaks (7.31, 0.94, 21.61 ppm; 3.43 A): 2 out of 18 assignments used, quality = 0.99: QE PHE 104 + QG1 VAL 76 OK 93 100 100 93 2.3-4.0 2.2/9918=50...(16) QD PHE 99 + QG1 VAL 76 OK 82 99 85 98 3.5-4.4 10168/2.1=48...(24) HH2 TRP 42 - QG1 VAL 76 far 3 68 5 - 3.9-10.1 QE PHE 79 - QG1 VAL 76 far 0 100 0 - 4.5-6.6 HZ2 TRP 48 - QG2 THR 74 far 0 88 0 - 5.0-5.8 HE3 TRP 80 - QG1 VAL 76 far 0 99 0 - 5.5-6.9 HZ3 TRP 42 - QG1 VAL 76 far 0 85 0 - 5.9-10.3 HZ3 TRP 42 - QG2 THR 74 far 0 72 0 - 5.9-9.9 HE3 TRP 48 - QG2 THR 74 far 0 48 0 - 6.1-7.6 HH2 TRP 42 - QG2 THR 74 far 0 55 0 - 6.3-9.1 QD PHE 99 - QG2 THR 74 far 0 87 0 - 7.3-8.5 HE3 TRP 80 - QG2 THR 74 far 0 87 0 - 8.5-11.9 H ASN 20 - QG1 VAL 76 far 0 100 0 - 8.7-10.1 QE PHE 79 - QG2 THR 74 far 0 90 0 - 9.3-10.5 HE22 GLN 86 - QG1 VAL 76 far 0 59 0 - 9.3-10.5 HE22 GLN 81 - QG1 VAL 76 far 0 90 0 - 9.4-11.4 QE PHE 104 - QG2 THR 74 far 0 90 0 - 9.7-11.3 HE22 GLN 81 - QG2 THR 74 far 0 76 0 - 9.8-12.6 Violated in 2 structures by 0.01 A. Peak 9918 from cnoeabs.peaks (6.86, 0.94, 21.61 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.95: HZ PHE 104 + QG1 VAL 76 OK 95 100 100 95 2.9-4.9 10504/2.1=74...(11) HD1 TRP 42 - QG1 VAL 76 far 0 65 0 - 6.0-10.1 QD PHE 41 - QG1 VAL 76 far 0 61 0 - 8.0-9.6 HH2 TRP 80 - QG1 VAL 76 far 0 98 0 - 8.3-9.3 HD1 TRP 42 - QG2 THR 74 far 0 53 0 - 9.0-11.5 HZ PHE 41 - QG1 VAL 76 far 0 73 0 - 9.2-12.4 Violated in 12 structures by 0.30 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 4.5-5.0 9340/2.1=81, 9347=77...(11) HE1 TRP 48 - QG1 VAL 76 far 0 100 0 - 8.1-9.0 Violated in 6 structures by 0.02 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 3.0-4.1 2.4/2398=83, 2.4/2397=79...(17) HE3 TRP 16 - HA VAL 76 far 0 99 0 - 6.4-9.1 QD PHE 79 - HA THR 74 far 0 84 0 - 8.6-9.6 H LEU 51 - HA THR 74 far 0 83 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 9921 from cnoeabs.peaks (7.31, 3.52, 66.60 ppm; 4.27 A): 1 out of 13 assignments used, quality = 0.99: QD PHE 99 + HA VAL 76 OK 99 99 100 100 3.5-4.5 2.2/9922=78...(20) QE PHE 104 - HA VAL 76 poor 19 100 20 95 4.5-6.7 9916/3.2=39, ~10504=37...(12) QE PHE 79 - HA VAL 76 far 10 100 10 - 5.1-6.2 HZ3 TRP 42 - HA THR 74 far 0 66 0 - 5.6-9.7 HZ2 TRP 48 - HA THR 74 far 0 82 0 - 5.9-6.9 HE3 TRP 48 - HA THR 74 far 0 43 0 - 6.6-7.8 HH2 TRP 42 - HA THR 74 far 0 50 0 - 6.8-9.0 HH2 TRP 42 - HA VAL 76 far 0 68 0 - 7.5-12.9 HE3 TRP 80 - HA VAL 76 far 0 99 0 - 7.5-9.4 QD PHE 99 - HA THR 74 far 0 81 0 - 8.4-9.4 HE3 TRP 80 - HA THR 74 far 0 81 0 - 8.7-12.7 HE22 GLN 86 - HA VAL 76 far 0 59 0 - 9.3-11.1 HZ3 TRP 42 - HA VAL 76 far 0 85 0 - 9.5-13.6 Violated in 4 structures by 0.03 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 2.0-3.2 2.2/9923=71, 2.2/9921=53...(22) QE PHE 99 - HA THR 74 far 0 80 0 - 7.3-8.8 HH2 TRP 48 - HA THR 74 far 0 43 0 - 7.6-8.7 HE22 GLN 72 - HA VAL 76 far 0 88 0 - 8.3-11.4 HE22 GLN 72 - HA THR 74 far 0 68 0 - 9.0-10.9 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 5 assignments used, quality = 0.80: HZ PHE 99 + HA VAL 76 OK 80 81 100 100 2.1-4.6 2.2/9922=68...(16) HZ3 TRP 48 - HA THR 74 far 0 71 0 - 7.8-9.1 HZ PHE 99 - HA THR 74 far 0 61 0 - 8.1-9.6 HE21 GLN 72 - HA VAL 76 far 0 100 0 - 9.5-11.5 H LEU 17 - HA VAL 76 far 0 61 0 - 9.7-10.6 Violated in 5 structures by 0.09 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 3.5-4.2 7152=99, 7150/7135=75...(12) H TRP 80 - HA THR 74 far 0 80 0 - 7.4-8.6 H LEU 15 - HA VAL 76 far 0 100 0 - 8.4-10.1 H GLU 101 - HA VAL 76 far 0 59 0 - 8.6-10.2 H ALA 24 - HA VAL 76 far 0 82 0 - 9.6-10.3 H ALA 24 - HA THR 74 far 0 63 0 - 9.7-10.4 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 3.1-3.6 9938=100, 3.0/7059=52...(16) HA GLU 75 - QG1 VAL 76 far 0 90 0 - 6.1-6.1 HA GLU 75 - QG1 VAL 14 far 0 54 0 - 8.2-9.1 HA ALA 93 - QG1 VAL 14 far 0 26 0 - 8.2-10.9 HA ALA 93 - QG1 VAL 76 far 0 50 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 9926 from cnoeabs.peaks (2.91, 0.96, 21.66 ppm; 4.47 A): 2 out of 15 assignments used, quality = 0.99: HB3 ASN 78 + QG2 THR 74 OK 99 99 100 100 2.6-4.6 3.5/8482=81, 3.5/8515=75...(11) HB3 PHE 104 + QG1 VAL 14 OK 31 43 90 81 3.6-7.0 ~8818=40, ~11229=36...(7) HB2 PHE 104 - QG1 VAL 14 poor 9 45 20 - 4.8-7.1 HB2 ASN 71 - QG2 THR 74 far 0 73 0 - 5.6-7.1 HB3 PHE 104 - QG1 VAL 76 far 0 76 0 - 5.8-8.0 HB3 ASN 78 - QG1 VAL 76 far 0 87 0 - 6.0-7.2 HB2 PHE 104 - QG1 VAL 76 far 0 78 0 - 6.7-8.4 HB3 ASP 82 - QG1 VAL 76 far 0 69 0 - 7.3-9.0 HE2 LYS 52 - QG2 THR 74 far 0 73 0 - 7.8-9.7 HB3 ASP 82 - QG2 THR 74 far 0 82 0 - 8.0-11.3 HB3 ASN 78 - QG1 VAL 14 far 0 51 0 - 8.7-10.3 HE3 LYS 88 - QG1 VAL 76 far 0 65 0 - 9.3-12.3 HE2 LYS 88 - QG1 VAL 76 far 0 59 0 - 9.4-13.0 HB3 ASP 82 - QG1 VAL 14 far 0 38 0 - 9.5-11.1 HB2 ASN 71 - QG1 VAL 76 far 0 60 0 - 9.7-11.0 Violated in 1 structures by 0.00 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 3.8-4.3 9948=99, 1.8/9930=78...(10) HG3 GLU 75 - QG1 VAL 76 far 0 89 0 - 6.5-7.6 HB3 GLN 81 - QG1 VAL 76 far 0 55 0 - 6.9-8.6 HG3 GLN 72 - QG1 VAL 76 far 0 48 0 - 7.3-9.3 HG3 GLN 72 - QG2 THR 74 far 0 59 0 - 7.4-7.8 HB3 GLN 81 - QG2 THR 74 far 0 68 0 - 7.4-9.0 HE2 LYS 13 - QG1 VAL 14 far 0 54 0 - 7.5-9.5 HG3 GLU 75 - QG1 VAL 14 far 0 53 0 - 8.2-10.4 HG3 GLN 72 - QG1 VAL 14 far 0 25 0 - 8.7-10.4 HB3 GLN 81 - QG1 VAL 14 far 0 30 0 - 8.9-11.0 HE2 LYS 13 - QG1 VAL 76 far 0 90 0 - 9.6-11.3 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 1 assignment used, quality = 1.00: HG2 GLU 75 + HB THR 74 OK 100 100 100 100 3.3-4.1 9930/2.1=91...(10) 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 12 assignments used, quality = 1.00: HG2 GLU 75 + QG2 THR 74 OK 100 100 100 100 3.5-4.2 1.8/9948=86...(9) HB3 LEU 17 - QG1 VAL 14 far 0 52 0 - 5.6-6.5 HB2 GLN 81 - QG1 VAL 76 far 0 84 0 - 6.3-8.0 HG2 GLU 75 - QG1 VAL 76 far 0 90 0 - 6.8-7.5 HB3 LEU 17 - QG1 VAL 76 far 0 88 0 - 7.2-8.1 HB2 GLN 81 - QG2 THR 74 far 0 96 0 - 7.3-8.6 HB2 GLN 81 - QG1 VAL 14 far 0 48 0 - 8.3-10.1 HB2 PHE 41 - QG1 VAL 14 far 0 50 0 - 8.7-11.2 HG2 GLU 75 - QG1 VAL 14 far 0 54 0 - 8.8-9.8 HB2 GLU 101 - QG1 VAL 76 far 0 82 0 - 8.9-10.0 HB2 GLU 101 - QG1 VAL 14 far 0 47 0 - 9.7-10.7 HB2 PHE 41 - QG1 VAL 76 far 0 86 0 - 9.9-11.6 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 3.1-3.6 9925=97, 7059/3.0=51...(16) QG1 VAL 76 - HA GLU 75 far 0 93 0 - 6.1-6.1 QG1 VAL 14 - HA GLU 75 far 0 98 0 - 8.2-9.1 Violated in 0 structures by 0.00 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, ~2344=47...(16) HA VAL 76 + HA GLU 75 OK 94 94 100 100 4.7-4.8 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): 3 out of 8 assignments used, quality = 1.00: HA VAL 76 + HB2 GLU 75 OK 100 100 100 100 3.9-4.1 3.0/9963=72, 9962=49...(19) HA VAL 76 + HB3 GLU 75 OK 100 100 100 100 4.5-4.8 ~9963=64, 9962=49...(19) HA THR 74 + HB2 GLU 75 OK 93 93 100 100 5.9-6.1 ~9938=48, ~9925=47...(19) HA THR 74 - HB3 GLU 75 far 0 93 0 - 6.6-6.6 HD2 PRO 43 - HB2 GLN 19 far 0 79 0 - 6.8-9.4 HA VAL 76 - HB3 GLN 72 far 0 87 0 - 7.3-8.4 HA THR 74 - HB3 GLN 72 far 0 77 0 - 7.5-8.7 HA ILE 67 - HB3 GLN 72 far 0 49 0 - 8.7-10.1 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 2.5-4.4 10922=100, 9943/1.8=81...(6) HA ALA 57 - HG2 GLU 54 far 0 71 0 - 8.9-9.5 Violated in 1 structures by 0.02 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...(6) Violated in 16 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 = 0.59: QE PHE 99 + HG3 GLU 75 OK 59 93 75 84 4.2-5.8 10499/3.0=30...(9) HE22 GLN 72 - HG3 GLU 75 far 11 75 15 - 5.0-9.1 HD21 ASN 68 - HG3 GLU 75 far 0 85 0 - 9.7-12.6 Violated in 17 structures by 0.54 A. Peak 9946 from cnoeabs.peaks (7.04, 2.37, 36.10 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.57: QE PHE 40 + HG2 GLU 54 OK 57 57 100 99 2.9-3.7 2.2/10764=42...(17) QE PHE 99 - HG2 GLU 75 far 15 99 15 - 4.7-6.2 HE22 GLN 72 - HG2 GLU 75 far 0 88 0 - 5.1-7.7 H LYS 58 - HG2 GLU 54 far 0 59 0 - 7.8-8.6 QD PHE 10 - HG2 GLU 54 far 0 79 0 - 8.7-10.0 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 3.8-4.3 9927=76, 9930/1.8=66...(10) QG1 VAL 76 - HG3 GLU 75 far 0 99 0 - 6.5-7.6 QG1 VAL 14 - HG3 GLU 75 far 0 100 0 - 8.2-10.4 Violated in 5 structures by 0.01 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 3.5-4.2 9938/2354=53...(11) QG2 THR 37 + HG2 GLU 54 OK 49 50 100 98 2.5-3.2 8264=52, 9188/1.8=52...(12) QG1 VAL 25 - HG2 GLU 54 far 0 76 0 - 5.8-7.0 QG1 VAL 76 - HG2 GLU 75 far 0 88 0 - 6.8-7.5 HG3 LYS 52 - HG2 GLU 54 far 0 63 0 - 8.2-9.5 QG1 VAL 14 - HG2 GLU 75 far 0 96 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9950 from cnoeabs.peaks (0.48, 3.52, 66.60 ppm; 4.57 A): 2 out of 8 assignments used, quality = 0.95: QG2 VAL 14 + HA VAL 76 OK 92 92 100 100 4.4-5.3 9955/2393=85, ~10930=50...(18) HG12 ILE 77 + HA THR 74 OK 44 74 60 99 4.8-5.7 2.1/8497=63, 3.0/2429=59...(13) HG3 LYS 98 - HA VAL 76 far 5 100 5 - 5.5-8.7 QD2 LEU 51 - HA THR 74 far 0 83 0 - 6.0-7.0 HG12 ILE 77 - HA VAL 76 far 0 94 0 - 6.2-6.9 QG2 VAL 14 - HA THR 74 far 0 72 0 - 6.8-7.8 HB2 LYS 52 - HA THR 74 far 0 82 0 - 8.7-12.3 QD2 LEU 51 - HA VAL 76 far 0 100 0 - 8.8-9.7 Violated in 3 structures by 0.02 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 2.7-3.3 10854/2.1=93, 8091=61...(21) HG12 ILE 77 + HB VAL 76 OK 69 100 80 86 4.5-5.3 2446/7091=52, ~9977=26...(8) QD2 LEU 51 - HB VAL 76 far 0 93 0 - 6.4-7.3 HG3 LYS 98 - HB VAL 76 far 0 91 0 - 7.5-11.1 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 3.1-3.9 8072/2.1=85, 8074/2.1=60...(10) QD1 LEU 83 - HB VAL 76 far 0 87 0 - 8.3-9.1 QD1 ILE 90 - HB VAL 76 far 0 68 0 - 8.4-14.6 Violated in 2 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 3.3-4.2 10211/2.1=87, ~8505=65...(10) QG2 ILE 23 + HB VAL 76 OK 87 92 100 95 3.1-3.8 10929/2.1=61...(6) QD1 LEU 12 + HB VAL 76 OK 70 88 80 100 4.1-5.3 2.1/9952=78, ~8072=57...(10) QG2 VAL 25 - HB VAL 76 far 0 87 0 - 7.6-8.2 QD1 LEU 51 - HB VAL 76 far 0 70 0 - 7.7-9.6 QG2 ILE 11 - HB VAL 76 far 0 81 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9955 from cnoeabs.peaks (0.49, 0.29, 21.33 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 14 + QG2 VAL 76 OK 99 99 100 100 1.9-3.1 10854=99, 8527/8505=54...(20) QD2 LEU 51 - QD2 LEU 55 far 0 57 0 - 4.3-5.2 HG3 LYS 98 - QG2 VAL 76 far 0 95 0 - 4.4-7.4 HG12 ILE 77 - QG2 VAL 76 far 0 99 0 - 5.7-6.4 QD2 LEU 51 - QG2 VAL 76 far 0 96 0 - 6.3-7.2 HB2 LYS 52 - QD2 LEU 55 far 0 54 0 - 6.5-7.4 QG2 VAL 14 - QD2 LEU 55 far 0 60 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9956 from cnoeabs.peaks (0.60, 0.94, 21.61 ppm; 3.47 A): 1 out of 8 assignments used, quality = 0.82: QD2 LEU 12 + QG1 VAL 76 OK 82 84 100 98 3.6-4.1 8072/2.1=64, 8074=63...(11) QD1 ILE 77 - QG2 THR 74 poor 18 83 25 89 4.0-4.9 8497/3.2=44, 9977=26...(14) QD1 ILE 77 - QG1 VAL 76 far 5 96 5 - 4.4-4.9 QD1 LEU 83 - QG1 VAL 76 far 0 100 0 - 5.3-6.1 QD2 LEU 83 - QG1 VAL 76 far 0 59 0 - 6.2-7.2 QD2 LEU 12 - QG2 THR 74 far 0 70 0 - 6.4-7.3 QD2 LEU 83 - QG2 THR 74 far 0 48 0 - 9.6-10.8 HB2 PRO 43 - QG2 THR 74 far 0 81 0 - 10.0-13.6 Violated in 20 structures by 0.39 A. Peak 9957 from cnoeabs.peaks (1.54, 1.85, 31.40 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 73 + HB VAL 76 OK 98 98 100 100 4.0-4.6 2.1/2399=85, 9904/2.1=55...(12) HG13 ILE 77 + HB VAL 76 OK 54 65 100 82 3.2-3.6 4.9/7091=45, 1.8/9951=32...(7) HG LEU 12 - HB VAL 76 far 0 99 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 9958 from cnoeabs.peaks (1.52, 0.29, 21.33 ppm; 4.19 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 73 + QG2 VAL 76 OK 100 100 100 100 4.5-5.0 2.1/9960=86, 9904=59...(16) HG LEU 12 + QG2 VAL 76 OK 95 100 95 100 4.2-5.1 2.1/8072=93, ~9952=50...(10) HB3 LYS 58 - QD2 LEU 55 poor 18 44 70 58 4.3-5.5 9548/8351=18...(11) QB ALA 73 - QD2 LEU 55 far 0 63 0 - 6.8-7.5 HG LEU 12 - QD2 LEU 55 far 0 63 0 - 8.2-9.3 HB3 LEU 109 - QD2 LEU 55 far 0 41 0 - 9.3-25.4 HB3 LEU 83 - QG2 VAL 76 far 0 73 0 - 9.4-11.0 HD3 LYS 88 - QG2 VAL 76 far 0 100 0 - 9.9-13.3 Violated in 14 structures by 0.06 A. Peak 9959 from cnoeabs.peaks (3.80, 0.94, 21.61 ppm; 4.17 A): 3 out of 11 assignments used, quality = 0.99: HA ALA 73 + QG1 VAL 76 OK 98 98 100 100 4.0-4.7 9905=92, 9960/2.1=80...(14) HA TRP 80 + QG1 VAL 76 OK 47 82 60 95 4.4-5.6 2.9/10001=48...(13) HB2 PHE 79 + QG1 VAL 76 OK 44 99 45 99 3.4-5.5 2397/3.2=64, ~2398=43...(14) HB3 TRP 16 - QG1 VAL 76 far 0 92 0 - 5.7-7.7 HA ALA 73 - QG2 THR 74 far 0 85 0 - 6.0-6.1 HB2 PHE 79 - QG2 THR 74 far 0 88 0 - 6.4-8.4 HA LYS 98 - QG1 VAL 76 far 0 98 0 - 8.0-9.5 HB3 SER 105 - QG1 VAL 76 far 0 97 0 - 8.1-12.3 HB2 SER 105 - QG1 VAL 76 far 0 98 0 - 8.2-11.5 HA TRP 80 - QG2 THR 74 far 0 69 0 - 9.4-10.5 HA3 GLY 97 - QG1 VAL 76 far 0 77 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (3.81, 0.29, 21.33 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 73 + QG2 VAL 76 OK 100 100 100 100 3.3-3.9 9903=72, 2399/2.1=64...(17) HB2 PHE 79 - QG2 VAL 76 far 13 88 15 - 3.9-5.3 HB3 TRP 16 - QG2 VAL 76 far 0 70 0 - 6.6-9.2 HA LYS 98 - QG2 VAL 76 far 0 100 0 - 6.7-7.9 HB3 SER 105 - QG2 VAL 76 far 0 100 0 - 8.8-12.3 HB2 SER 105 - QG2 VAL 76 far 0 100 0 - 9.2-11.3 HA ALA 73 - QD2 LEU 55 far 0 63 0 - 9.6-10.4 Violated in 12 structures by 0.11 A. Peak 9961 from cnoeabs.peaks (4.20, 0.29, 21.33 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.94: HA GLN 72 + QG2 VAL 76 OK 94 94 100 100 4.1-5.2 9883=82, 9878/8072=72...(11) HB THR 74 - QG2 VAL 76 far 0 75 0 - 6.5-7.1 HA ALA 57 - QD2 LEU 55 far 0 43 0 - 7.2-7.5 HA ALA 62 - QD2 LEU 55 far 0 60 0 - 7.8-8.9 HA HIS 59 - QD2 LEU 55 far 0 58 0 - 8.3-8.9 HA ALA 47 - QD2 LEU 55 far 0 39 0 - 9.0-10.0 Violated in 3 structures by 0.02 A. Peak 9962 from cnoeabs.peaks (2.26, 3.52, 66.60 ppm; 4.28 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLU 75 + HA VAL 76 OK 98 99 100 99 3.9-4.1 9963/3.0=61...(19) HB3 GLU 75 + HA VAL 76 OK 97 98 100 99 4.5-4.8 ~9963=45, 10501/2393=35...(19) HB2 GLU 75 - HA THR 74 far 0 80 0 - 5.9-6.1 HB3 GLU 75 - HA THR 74 far 0 80 0 - 6.6-6.6 HB3 GLN 72 - HA VAL 76 far 0 93 0 - 7.3-8.4 HB3 GLN 72 - HA THR 74 far 0 73 0 - 7.5-8.7 HG2 GLN 72 - HA VAL 76 far 0 68 0 - 8.0-10.6 HG2 GLN 72 - HA THR 74 far 0 50 0 - 8.1-9.5 HG3 GLU 101 - HA VAL 76 far 0 87 0 - 8.4-10.6 HB3 GLN 49 - HA THR 74 far 0 82 0 - 9.7-11.5 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 4 assignments used, quality = 0.71: HB2 GLU 75 + HB VAL 76 OK 71 82 100 86 4.4-4.6 4.6/2400=42...(9) HB3 GLN 72 - HB VAL 76 far 0 68 0 - 5.6-7.3 HB3 GLU 75 - HB VAL 76 far 0 81 0 - 5.7-5.9 HG2 GLU 101 - HB VAL 76 far 0 59 0 - 9.9-11.6 Violated in 20 structures by 0.61 A. Peak 9965 from cnoeabs.peaks (8.87, 0.29, 21.33 ppm; 4.80 A): 2 out of 7 assignments used, quality = 0.96: H TRP 80 + QG2 VAL 76 OK 94 95 100 99 5.0-5.6 7152/2393=81...(8) H GLU 101 + QG2 VAL 76 OK 39 99 40 98 5.3-6.5 8525/10211=72...(7) H LEU 15 - QG2 VAL 76 far 0 81 0 - 6.0-7.5 H LYS 13 - QG2 VAL 76 far 0 98 0 - 6.4-7.4 H LYS 13 - QD2 LEU 55 far 0 59 0 - 7.2-7.9 H SER 105 - QG2 VAL 76 far 0 100 0 - 7.4-9.5 H ALA 64 - QD2 LEU 55 far 0 55 0 - 8.9-10.4 Violated in 16 structures by 0.13 A. Peak 9966 from cnoeabs.peaks (7.51, -0.33, 14.52 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.97: HZ2 TRP 42 + QG2 ILE 77 OK 97 100 100 97 2.2-5.5 10817=62, 2.8/10790=55...(9) H GLU 75 - QG2 ILE 77 far 12 82 15 - 6.0-6.5 H LEU 83 - QG2 ILE 77 far 0 94 0 - 7.8-8.7 HZ2 TRP 16 - QG2 ILE 77 far 0 65 0 - 8.1-11.1 Violated in 1 structures by 0.02 A. Peak 9967 from cnoeabs.peaks (6.83, -0.33, 14.52 ppm; 5.77 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 42 + QG2 ILE 77 OK 100 100 100 100 3.2-6.7 10717=88, 2.6/10790=71...(10) HZ2 TRP 80 - QG2 ILE 77 poor 18 88 20 - 4.3-8.2 HZ PHE 104 - QG2 ILE 77 far 0 82 0 - 8.8-10.8 Violated in 1 structures by 0.04 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 3.2-5.6 9282/10789=72...(7) H PHE 79 - QD1 ILE 77 far 0 100 0 - 5.9-6.6 H LEU 70 - QD1 ILE 77 far 0 98 0 - 7.3-8.3 Violated in 5 structures by 0.05 A. Peak 9969 from cnoeabs.peaks (7.30, 0.58, 13.39 ppm; 4.45 A): 2 out of 9 assignments used, quality = 0.67: HZ3 TRP 42 + QD1 ILE 77 OK 45 71 80 80 2.5-6.1 2.5/9968=60, 6.4/8508=19...(6) HH2 TRP 42 + QD1 ILE 77 OK 39 82 55 86 3.7-6.0 4.3/9968=43, ~9966=30...(7) HE3 TRP 48 - QD1 ILE 77 far 8 75 10 - 5.3-6.1 HE3 TRP 80 - QD1 ILE 77 far 0 100 0 - 6.1-9.7 HZ2 TRP 48 - QD1 ILE 77 far 0 95 0 - 6.1-7.3 QE PHE 104 - QD1 ILE 77 far 0 99 0 - 7.6-8.9 QD PHE 99 - QD1 ILE 77 far 0 100 0 - 7.9-8.5 HE22 GLN 81 - QD1 ILE 77 far 0 77 0 - 8.5-11.5 QE PHE 79 - QD1 ILE 77 far 0 100 0 - 9.4-10.4 Violated in 16 structures by 0.24 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 2.6-4.1 8865=97, 9976/2465=68...(16) QG2 VAL 76 - QG2 ILE 77 far 0 99 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (0.30, 0.50, 29.37 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + HG12 ILE 77 OK 100 100 100 100 3.0-3.9 8119=100, 9976/2.1=92...(9) QG2 VAL 76 - HG12 ILE 77 far 0 99 0 - 5.7-6.4 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 3 assignments used, quality = 0.98: QD1 ILE 23 + HG12 ILE 77 OK 92 92 100 100 2.8-3.9 8546/2.1=92, 8936/3.1=72...(17) QG2 ILE 23 + HG12 ILE 77 OK 79 79 100 100 2.2-3.1 ~8546=66, ~8513=48...(20) QG2 VAL 69 - HG12 ILE 77 far 0 100 0 - 9.3-10.7 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 = 0.69: QG1 VAL 21 + QD1 ILE 77 OK 69 100 70 99 3.9-4.8 8119/2.1=69...(12) QG2 VAL 76 - QD1 ILE 77 far 0 98 0 - 5.1-5.6 QD2 LEU 55 - QD1 ILE 77 far 0 87 0 - 8.7-9.5 Violated in 20 structures by 0.73 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 95 99 100 96 4.4-4.9 2417/2462=60...(11) QG2 THR 74 + QD1 ILE 77 OK 74 77 100 96 4.0-4.9 3.2/8497=64, ~2338=24...(14) QG1 VAL 14 - QD1 ILE 77 far 0 96 0 - 5.4-6.6 HG3 LYS 52 - QD1 ILE 77 far 0 99 0 - 6.8-9.7 HB2 LEU 15 - QD1 ILE 77 far 0 85 0 - 7.8-10.3 QG2 ILE 67 - QD1 ILE 77 far 0 73 0 - 8.3-9.6 QG2 VAL 103 - QD1 ILE 77 far 0 63 0 - 8.6-10.7 Violated in 11 structures by 0.02 A. Peak 9978 from cnoeabs.peaks (3.82, 0.58, 13.39 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 73 + QD1 ILE 77 OK 98 100 100 98 3.2-4.0 10495/8546=70...(8) HB2 PHE 79 - QD1 ILE 77 far 0 82 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 9979 from cnoeabs.peaks (3.54, -0.33, 14.52 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HA THR 74 + QG2 ILE 77 OK 100 100 100 100 3.5-4.4 9907=95, 2338/2.1=89...(14) HA PRO 43 - QG2 ILE 77 poor 18 82 45 49 4.8-6.9 4.7/11065=17...(5) HA TRP 48 - QG2 ILE 77 far 0 59 0 - 5.4-6.2 HD2 PRO 43 - QG2 ILE 77 far 0 98 0 - 5.5-8.7 HA VAL 76 - QG2 ILE 77 far 0 90 0 - 6.1-6.2 Violated in 1 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 3.0-3.7 8516=97, ~7109=26...(7) HA ASP 82 - QG2 ILE 77 far 0 68 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 9983 from cnoeabs.peaks (0.95, 3.40, 66.01 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 76 + HA ILE 77 OK 99 100 100 100 3.0-3.5 2417/3.0=77...(11) QG1 VAL 14 - HA ILE 77 poor 16 100 30 55 4.6-6.0 8121/8870=25...(4) QG2 THR 74 - HA ILE 77 far 0 97 0 - 6.2-6.8 HB2 LEU 15 - HA ILE 77 far 0 99 0 - 9.0-11.5 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 = 0.95: H GLN 81 + HA ASN 78 OK 95 100 100 95 3.5-3.9 4.0/9989=67, 9996/3.6=53...(7) 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 = 0.60: HB3 GLN 81 + HA ASN 78 OK 60 77 100 78 2.8-4.6 10610=39, 4.0/9985=39...(6) HB2 ASP 82 - HA ASN 78 far 5 93 5 - 4.8-7.7 HE2 LYS 84 - HA ASN 78 far 0 65 0 - 7.9-12.1 Violated in 4 structures by 0.08 A. Peak 9990 from cnoeabs.peaks (0.95, 2.84, 37.16 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 74 + HB2 ASN 78 OK 99 99 100 100 3.5-5.0 8482/3.5=93, 9991/1.8=87...(7) QG1 VAL 76 - HB2 ASN 78 far 5 99 5 - 6.1-8.0 QG1 VAL 14 - HB2 ASN 78 far 0 100 0 - 8.8-10.6 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 2.6-4.6 8482/3.5=90, 8515/3.5=80...(11) QG1 VAL 76 - HB3 ASN 78 far 0 96 0 - 6.0-7.2 QG1 VAL 14 - HB3 ASN 78 far 0 99 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 9992 from cnoeabs.peaks (6.94, 3.67, 40.05 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 99 + HB3 PHE 79 OK 100 100 100 100 2.1-4.7 8517/1.8=65...(15) H LEU 17 - HB3 PHE 79 far 0 97 0 - 9.6-11.9 Violated in 2 structures by 0.03 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 99 100 100 3.5-5.2 3.1/10580=76...(8) HG13 ILE 77 - HA TRP 80 far 0 99 0 - 7.7-8.9 Violated in 5 structures by 0.09 A. Peak 9998 from cnoeabs.peaks (1.35, 3.77, 62.23 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 83 + HA TRP 80 OK 100 100 100 100 2.0-3.2 2.1/10580=88...(13) HD3 LYS 84 - HA TRP 80 far 5 96 5 - 5.3-9.7 HG3 LYS 84 - HA TRP 80 poor 5 92 25 21 4.9-9.2 5.1/10006=10...(3) HB2 LYS 88 - HA TRP 80 far 0 65 0 - 5.9-8.3 HG3 LYS 88 - HA TRP 80 far 0 70 0 - 6.6-10.1 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 3.4-5.6 1.8/9997=92...(8) HG2 LYS 84 - HA TRP 80 far 10 65 15 - 5.7-9.3 Violated in 8 structures by 0.07 A. Peak 10004 from cnoeabs.peaks (0.60, 3.77, 62.23 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 83 + HA TRP 80 OK 100 100 100 100 2.0-3.6 10576=77, 2.1/10580=65...(14) QD2 LEU 83 + HA TRP 80 OK 56 59 95 99 3.4-4.6 2.1/10576=60, 10580=53...(13) QD1 ILE 77 - HA TRP 80 far 0 96 0 - 8.2-8.9 QD2 LEU 12 - HA TRP 80 far 0 84 0 - 9.4-10.4 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 5 assignments used, quality = 0.98: * QD PHE 79 + HA TRP 80 OK 97 98 100 100 2.8-4.4 7160/2.9=61, 5668=43...(27) H LYS 84 + HA TRP 80 OK 28 96 30 95 4.9-5.7 10560/10980=48...(8) HE3 TRP 16 - HA TRP 80 far 5 100 5 - 5.0-6.3 HD21 ASN 20 - HA TRP 80 far 0 59 0 - 9.7-12.5 H GLU 94 - HA TRP 80 far 0 82 0 - 9.9-13.6 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 = 0.92: HZ3 TRP 16 + HA TRP 80 OK 84 87 100 96 2.8-4.1 2.4/10008=69...(12) * HZ2 TRP 16 + HA TRP 80 OK 53 100 55 97 3.8-5.8 2.5/10008=68...(11) HE22 GLN 89 - HA TRP 80 far 0 70 0 - 8.2-13.7 Violated in 3 structures by 0.02 A. Peak 10008 from cnoeabs.peaks (7.35, 3.77, 62.23 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.97: * HH2 TRP 16 + HA TRP 80 OK 97 100 100 97 2.0-3.8 11199/10580=45...(12) HE22 GLN 81 - HA TRP 80 far 0 94 0 - 7.0-9.1 Violated in 1 structures by 0.01 A. Peak 10010 from cnoeabs.peaks (2.52, 2.90, 37.51 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.98: HG3 GLN 86 + HB2 ASN 85 OK 98 98 100 100 2.9-5.5 7501/7493=79, 10027=74...(11) HG3 GLN 81 - HB2 ASN 85 poor 10 92 25 45 4.3-10.7 10012/3.5=23...(3) HG3 GLN 81 - HB3 ASN 78 far 3 67 5 - 6.1-8.9 HG3 GLN 86 - HB3 ASN 78 far 0 75 0 - 9.5-12.1 Violated in 2 structures by 0.01 A. Peak 10011 from cnoeabs.peaks (2.28, 2.90, 37.51 ppm; 5.12 A): 4 out of 6 assignments used, quality = 0.99: HG2 GLN 86 + HB2 ASN 85 OK 97 100 100 97 3.3-5.8 3352/7493=73...(9) HB3 GLU 75 + HB3 ASN 78 OK 56 75 75 100 4.5-6.5 3.0/2359=88, ~2358=64...(12) HB2 GLU 75 + HB3 ASN 78 OK 37 75 50 100 5.1-6.8 3.0/2359=88, ~2358=64...(12) HB2 GLN 86 + HB2 ASN 85 OK 31 95 35 93 5.0-7.3 4.0/7493=69...(7) HG2 GLN 89 - HB2 ASN 85 far 0 65 0 - 8.6-13.6 HB3 GLN 72 - HB3 ASN 78 far 0 79 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 10018 from cnoeabs.peaks (8.78, 2.50, 34.08 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.97: H ASN 85 + HG3 GLN 86 OK 97 98 100 99 3.1-4.3 7491/7501=85...(8) H ASN 85 - HG3 GLN 81 poor 17 92 45 42 4.2-8.0 5.6/10012=16...(4) H ILE 90 - HG3 GLN 86 far 0 99 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (2.88, 2.27, 29.86 ppm; 4.96 A): 5 out of 5 assignments used, quality = 1.00: HE2 LYS 88 + HB2 GLN 86 OK 95 100 95 100 2.3-6.0 10083=100, 3.8/10037=65...(20) HE3 LYS 88 + HB2 GLN 86 OK 90 100 90 100 2.5-6.6 1.8/10083=100...(20) HB3 ASN 78 + HB3 GLU 75 OK 55 74 75 99 4.5-6.5 2359/3.0=72, ~2358=60...(11) HB3 ASN 78 + HB2 GLU 75 OK 37 74 50 99 5.1-6.8 2359/3.0=72, ~2358=60...(12) HB2 ASN 85 + HB2 GLN 86 OK 31 96 35 93 5.0-7.3 7493/4.0=63...(8) 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 5 assignments used, quality = 0.99: HA LEU 83 + HB2 GLN 86 OK 96 96 100 100 2.0-5.2 10025/1.8=74...(18) HB3 PHE 79 + HB2 GLU 75 OK 50 85 95 62 5.0-6.0 2398/9962=36...(4) HB3 PHE 79 + HB3 GLU 75 OK 49 84 95 62 4.4-5.9 2398/9962=35...(4) HB3 PHE 79 - HB2 GLN 86 far 0 100 0 - 9.7-12.2 HA GLN 96 - HB2 GLU 75 far 0 66 0 - 10.0-12.5 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 2.2-3.5 10579/10566=74...(18) HB3 SER 38 - HB3 GLU 110 far 15 97 15 - 2.1-34.2 HD2 PRO 35 - HB3 GLU 110 far 0 99 0 - 7.0-29.5 HB3 SER 34 - HB3 GLU 110 far 0 62 0 - 8.9-28.5 HB3 PHE 79 - HB3 GLN 86 far 0 88 0 - 9.2-10.8 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 99 2.4-4.1 10021/7501=59...(10) HA LEU 83 - HG3 GLN 81 far 0 84 0 - 7.4-9.7 HB3 PHE 79 - HG3 GLN 86 far 0 100 0 - 8.6-10.1 HB3 PHE 79 - HG3 GLN 81 far 0 96 0 - 8.7-9.9 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 = 0.99: HB2 ASN 85 + HG3 GLN 86 OK 99 100 100 99 2.9-5.5 7493/7501=66, 10010=59...(11) HE2 LYS 88 + HG3 GLN 86 OK 32 92 35 99 3.7-7.4 10083/3.0=83...(14) HE3 LYS 88 - HG3 GLN 86 far 14 96 15 - 4.4-7.3 HB2 ASN 85 - HG3 GLN 81 far 10 96 10 - 4.3-10.7 HB3 ASN 78 - HG3 GLN 81 far 0 96 0 - 6.1-8.9 HB3 ASN 78 - HG3 GLN 86 far 0 100 0 - 9.5-12.1 Violated in 2 structures by 0.00 A. Peak 10028 from cnoeabs.peaks (2.89, 1.83, 29.86 ppm; 4.53 A): 3 out of 4 assignments used, quality = 0.99: HE2 LYS 88 + HB3 GLN 86 OK 93 98 95 100 2.3-5.4 10083/1.8=98...(19) HE3 LYS 88 + HB3 GLN 86 OK 84 99 85 100 3.3-5.7 ~10083=76, 3.8/10038=59...(20) HB2 ASN 85 + HB3 GLN 86 OK 31 99 35 89 4.9-6.7 7493/7499=63...(7) HE2 LYS 58 - HB3 GLU 110 far 0 79 0 - 7.3-32.4 Violated in 1 structures by 0.00 A. Peak 10037 from cnoeabs.peaks (1.33, 2.27, 29.86 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 88 + HB2 GLN 86 OK 99 99 100 100 2.3-4.2 10038/1.8=85...(25) HG LEU 83 - HB2 GLN 86 far 5 91 5 - 5.2-8.3 HB3 LYS 98 - HB3 GLU 75 far 0 73 0 - 6.9-9.1 HB3 LYS 98 - HB2 GLU 75 far 0 73 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 10038 from cnoeabs.peaks (1.33, 1.83, 29.86 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.98: HG3 LYS 88 + HB3 GLN 86 OK 98 98 100 100 1.9-4.0 10086=96, 10037/1.8=69...(22) HG LEU 83 - HB3 GLN 86 far 0 94 0 - 5.3-6.6 HD3 LYS 84 - HB3 GLN 86 far 0 61 0 - 7.1-10.6 HG3 LYS 31 - HB3 GLU 110 far 0 62 0 - 9.2-35.7 HD3 LYS 58 - HB3 GLU 110 far 0 79 0 - 9.2-31.7 HB2 LYS 13 - HB3 GLU 110 far 0 84 0 - 9.6-26.5 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 2.8-4.2 10566=100...(16) QD1 LEU 83 + HB3 GLN 86 OK 46 61 75 99 5.0-6.5 2.1/10566=90...(7) 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 13 assignments used, quality = 0.93: HG3 LYS 88 + HG2 GLN 86 OK 86 91 95 100 4.2-6.5 10038/3.0=81...(23) QB ALA 93 + HG2 GLN 96 OK 52 61 85 100 3.7-6.8 10137/3.0=65, ~2583=60...(12) HD3 LYS 84 - HG2 GLN 89 far 4 39 10 - 3.2-14.2 HG3 LYS 84 - HG2 GLN 89 far 3 35 10 - 4.9-12.0 HG LEU 83 - HG2 GLN 89 far 3 56 5 - 5.8-9.1 HG3 LYS 88 - HG2 GLN 89 far 0 48 0 - 6.0-7.8 HG LEU 83 - HG2 GLN 86 far 0 99 0 - 6.9-8.2 HB3 LYS 98 - HG2 GLN 96 far 0 58 0 - 7.3-9.3 HG3 LYS 84 - HG2 GLN 86 far 0 71 0 - 8.1-9.9 HD3 LYS 84 - HG2 GLN 86 far 0 79 0 - 8.2-11.5 HB2 LYS 13 - HG2 GLN 72 far 0 45 0 - 8.4-11.0 QB ALA 64 - HG2 GLN 72 far 0 46 0 - 8.6-10.9 QB ALA 93 - HG2 GLN 89 far 0 38 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 10042 from cnoeabs.peaks (1.35, 2.50, 34.08 ppm; 5.49 A): 3 out of 7 assignments used, quality = 0.98: HG3 LYS 88 + HG3 GLN 86 OK 85 85 100 100 3.7-6.2 10038/3.0=85...(18) HG LEU 83 + HG3 GLN 86 OK 82 100 85 97 5.2-6.6 3.7/10026=69, ~10566=63...(5) HG3 LYS 84 + HG3 GLN 81 OK 25 72 80 43 3.7-8.3 9770/3.5=25, ~3236=22 HD3 LYS 84 - HG3 GLN 81 poor 19 79 65 38 4.7-8.1 9770/3.5=30, ~10608=10 HG3 LYS 84 - HG3 GLN 86 far 4 79 5 - 6.4-8.6 HD3 LYS 84 - HG3 GLN 86 far 0 85 0 - 6.5-10.2 HG LEU 83 - HG3 GLN 81 far 0 96 0 - 7.2-9.0 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 = 0.86: HA LYS 84 + HA ASN 87 OK 86 100 100 87 3.5-4.4 10051/3370=64...(4) HA TRP 80 - HA ASN 87 far 0 82 0 - 9.3-10.7 Violated in 14 structures by 0.12 A. Peak 10058 from cnoeabs.peaks (2.28, 3.11, 36.95 ppm; 4.74 A): 2 out of 9 assignments used, quality = 0.73: HB3 GLN 72 + HB3 ASN 71 OK 55 98 65 86 4.2-6.4 2294/6993=78, ~9853=36 HG2 GLN 72 + HB3 ASN 71 OK 40 92 50 88 4.3-6.2 2303/6993=76, ~9853=48 HG2 GLN 89 - HB3 ASN 87 lone 4 73 45 12 4.7-7.5 10069/3390=8, 3518/2263=3 HB2 GLN 86 - HB3 ASN 87 far 0 98 0 - 5.8-6.3 HG3 GLU 101 - HB3 ASN 71 far 0 98 0 - 6.0-9.4 HB2 GLU 75 - HB3 ASN 71 far 0 97 0 - 6.2-8.2 HG2 GLU 101 - HB3 ASN 71 far 0 98 0 - 7.0-10.4 HB3 GLU 75 - HB3 ASN 71 far 0 97 0 - 7.0-9.1 HG2 GLN 86 - HB3 ASN 87 far 0 100 0 - 7.6-7.9 Violated in 3 structures by 0.03 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 2.0-3.6 10063/1.8=79...(21) HB3 PHE 79 - HB2 LYS 88 far 0 96 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 10062 from cnoeabs.peaks (4.27, 1.69, 35.33 ppm; 4.88 A): 2 out of 6 assignments used, quality = 0.88: HA ALA 24 + HB VAL 25 OK 83 84 100 99 4.1-4.2 3.6/6306=76, 10314=40...(13) HA ASN 87 + HB3 LYS 88 OK 29 99 30 99 5.1-6.4 3376/3413=88...(5) HA GLN 86 - HB3 LYS 88 far 10 65 15 - 5.5-7.0 HA SER 38 - HB VAL 25 far 0 65 0 - 7.0-7.6 HA VAL 102 - HB VAL 25 far 0 69 0 - 9.3-10.4 HA LEU 109 - HB VAL 25 far 0 90 0 - 9.9-26.5 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 5 assignments used, quality = 1.00: HA LEU 83 + HB3 LYS 88 OK 100 100 100 100 1.8-4.8 10579/10565=84...(17) HA LEU 55 - HB VAL 25 far 0 84 0 - 6.7-7.3 HB3 SER 38 - HB VAL 25 far 0 90 0 - 8.7-9.3 HA GLN 50 - HB VAL 25 far 0 91 0 - 8.7-9.9 HB3 PHE 79 - HB3 LYS 88 far 0 88 0 - 8.9-10.7 Violated in 8 structures by 0.12 A. Peak 10064 from cnoeabs.peaks (3.69, 1.20, 24.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 83 + HG2 LYS 88 OK 100 100 100 100 2.9-5.8 10063/3.0=95...(23) HA GLN 50 - HG13 ILE 23 far 0 42 0 - 8.4-9.7 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 4 assignments used, quality = 0.99: HA LEU 83 + HD3 LYS 88 OK 90 100 90 100 2.7-5.6 10063/3.7=61...(19) HA LEU 83 + HD2 LYS 88 OK 90 100 90 100 3.2-5.8 10063/3.7=61...(18) HB3 PHE 79 - HD3 LYS 88 far 0 88 0 - 7.6-11.6 HB3 PHE 79 - HD2 LYS 88 far 0 88 0 - 8.2-11.7 Violated in 3 structures by 0.04 A. Peak 10067 from cnoeabs.peaks (3.69, 2.88, 41.89 ppm; 4.62 A): 3 out of 8 assignments used, quality = 0.90: HA LEU 83 + HE3 LYS 88 OK 59 100 60 99 4.1-6.0 10579/10084=60...(13) HA LEU 55 + HE2 LYS 58 OK 52 53 100 100 3.2-4.6 9565/3.0=66, 9564/3.9=54...(19) HA LEU 83 + HE2 LYS 88 OK 49 99 50 99 3.0-6.4 10063/4.8=48...(14) HB3 PHE 79 - HE3 LYS 88 far 0 82 0 - 8.2-11.5 HB3 PHE 79 - HE2 LYS 88 far 0 82 0 - 8.2-12.0 HD2 PRO 35 - HE2 LYS 58 far 0 57 0 - 9.1-11.8 HB3 SER 38 - HE2 LYS 58 far 0 56 0 - 9.5-10.7 HA GLN 50 - HE2 LYS 58 far 0 57 0 - 9.6-12.0 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 4.2-4.5 10073/3.0=78...(24) Violated in 18 structures by 0.17 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 1.8-2.6 10565/1.8=80...(22) Violated in 0 structures by 0.00 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 1.9-3.0 10565=96, 10072/1.8=62...(21) QD1 ILE 77 - HB VAL 25 far 0 53 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 10074 from cnoeabs.peaks (0.57, 1.20, 24.94 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 83 + HG2 LYS 88 OK 100 100 100 100 3.3-4.5 10075/1.8=74...(24) QD1 ILE 77 + HG13 ILE 23 OK 36 39 100 94 2.6-4.1 8512/2.1=49, 8513/1.8=44...(11) QD1 LEU 83 - HG2 LYS 88 far 0 70 0 - 4.8-6.1 HB2 PRO 43 - HG13 ILE 23 far 0 40 0 - 9.3-12.0 Violated in 1 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...(27) Violated in 11 structures by 0.14 A. Peak 10076 from cnoeabs.peaks (0.79, 1.32, 24.94 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.22: QG2 ILE 90 + HG3 LYS 88 OK 22 98 25 89 3.8-7.9 10570/10075=69...(8) Violated in 19 structures by 1.71 A. Peak 10077 from cnoeabs.peaks (1.84, 1.39, 35.33 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLN 86 + HB2 LYS 88 OK 100 100 100 100 2.7-4.5 10087/1.8=90...(18) HB2 GLN 89 - HB2 LYS 88 far 0 90 0 - 5.8-6.9 Violated in 0 structures by 0.00 A. Peak 10078 from cnoeabs.peaks (2.26, 1.39, 35.33 ppm; 4.85 A): 4 out of 5 assignments used, quality = 1.00: HB2 GLN 86 + HB2 LYS 88 OK 100 100 100 100 3.1-5.7 1.8/10077=85, ~10087=76...(19) HG2 GLN 89 + HB2 LYS 88 OK 55 98 70 80 4.9-6.3 7579/4.4=31...(9) HG2 GLN 86 + HB2 LYS 88 OK 29 82 35 100 5.5-7.3 3.0/10077=71, ~10087=59...(17) HG3 GLN 89 + HB2 LYS 88 OK 25 90 35 80 5.3-7.0 7579/4.4=31, 4.0/3403=28...(9) HG3 GLU 94 - HB2 LYS 88 far 0 100 0 - 7.5-11.6 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 = 0.94: HB2 GLN 86 + HB3 LYS 88 OK 82 96 85 100 4.1-5.5 1.8/10087=92...(20) HG2 GLN 89 + HB3 LYS 88 OK 59 100 75 78 4.2-6.0 4.9/7569=46...(10) HG3 GLN 89 + HB3 LYS 88 OK 26 97 35 76 4.8-6.7 4.9/7569=46, ~10078=14...(9) HG2 GLN 86 - HB3 LYS 88 far 0 68 0 - 5.6-7.2 HG3 GLU 54 - HB VAL 25 far 0 90 0 - 6.9-8.1 HG3 GLU 94 - HB3 LYS 88 far 0 100 0 - 7.7-11.5 HB3 GLN 72 - HB VAL 25 far 0 70 0 - 8.1-11.3 Violated in 2 structures by 0.01 A. Peak 10080 from cnoeabs.peaks (2.27, 1.20, 24.94 ppm; 4.26 A): 2 out of 9 assignments used, quality = 0.99: HB2 GLN 86 + HG2 LYS 88 OK 99 99 100 100 2.1-5.0 10037/1.8=70...(23) HG2 GLN 86 + HG2 LYS 88 OK 29 99 30 100 4.5-6.8 3.0/10670=46, ~10086=43...(21) HG2 GLN 89 - HG2 LYS 88 far 0 81 0 - 5.2-7.7 HG3 GLN 89 - HG2 LYS 88 far 0 61 0 - 6.1-7.8 HG3 GLU 94 - HG2 LYS 88 far 0 91 0 - 7.4-12.7 HB3 GLN 49 - HG13 ILE 23 far 0 34 0 - 9.2-10.6 HB3 GLN 72 - HG13 ILE 23 far 0 45 0 - 9.3-12.3 HG2 GLN 72 - HG13 ILE 23 far 0 37 0 - 9.5-11.6 HG2 GLN 49 - HG13 ILE 23 far 0 34 0 - 9.9-11.3 Violated in 4 structures by 0.05 A. Peak 10081 from cnoeabs.peaks (2.27, 1.32, 24.94 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 86 + HG3 LYS 88 OK 100 100 100 100 2.3-4.2 1.8/10086=64, 10037=60...(25) HG2 GLN 86 + HG3 LYS 88 OK 41 93 45 99 4.2-6.5 3.0/10086=51...(23) HG2 GLN 89 - HG3 LYS 88 far 0 92 0 - 6.0-7.8 HG3 GLN 89 - HG3 LYS 88 far 0 77 0 - 6.3-8.4 HG3 GLU 94 - HG3 LYS 88 far 0 98 0 - 8.7-12.3 Violated in 1 structures by 0.02 A. Peak 10082 from cnoeabs.peaks (2.26, 1.52, 28.76 ppm; 3.97 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLN 86 + HD2 LYS 88 OK 100 100 100 100 2.2-4.8 10083/3.0=70...(28) HB2 GLN 86 + HD3 LYS 88 OK 95 100 95 100 2.3-4.9 10083/3.0=70...(28) HG2 GLN 86 + HD2 LYS 88 OK 45 82 55 99 3.9-6.6 3.0/10088=32, ~10083=28...(27) HG2 GLN 86 - HD3 LYS 88 far 8 82 10 - 3.9-7.2 HG2 GLN 89 - HD3 LYS 88 far 0 98 0 - 5.6-9.0 HG3 GLN 89 - HD2 LYS 88 far 0 90 0 - 6.1-9.6 HG2 GLN 89 - HD2 LYS 88 far 0 98 0 - 6.2-9.3 HG3 GLN 89 - HD3 LYS 88 far 0 90 0 - 7.0-8.9 HG3 GLU 94 - HD3 LYS 88 far 0 100 0 - 7.2-11.5 HG3 GLU 94 - HD2 LYS 88 far 0 100 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 10083 from cnoeabs.peaks (2.26, 2.88, 41.89 ppm; 3.33 A): 1 out of 11 assignments used, quality = 0.57: HB2 GLN 86 + HE2 LYS 88 OK 57 100 60 94 2.3-6.0 10037/3.8=29...(21) HB2 GLN 86 - HE3 LYS 88 far 10 100 10 - 2.5-6.6 HG2 GLN 86 - HE2 LYS 88 far 9 88 10 - 4.1-7.9 HG2 GLN 86 - HE3 LYS 88 far 4 88 5 - 3.8-8.2 HG3 GLU 54 - HE2 LYS 58 far 0 58 0 - 4.8-7.2 HG2 GLN 89 - HE2 LYS 88 far 0 95 0 - 5.5-9.5 HG2 GLN 89 - HE3 LYS 88 far 0 96 0 - 5.8-9.1 HG3 GLN 89 - HE3 LYS 88 far 0 84 0 - 5.8-9.8 HG3 GLN 89 - HE2 LYS 88 far 0 83 0 - 5.9-11.0 HG3 GLU 94 - HE3 LYS 88 far 0 99 0 - 7.3-11.9 HG3 GLU 94 - HE2 LYS 88 far 0 99 0 - 7.5-12.2 Violated in 18 structures by 0.89 A. Peak 10084 from cnoeabs.peaks (0.55, 2.88, 41.89 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 83 + HE3 LYS 88 OK 92 99 95 98 1.9-4.2 10578=43, 10075/3.8=35...(19) QD2 LEU 83 + HE2 LYS 88 OK 39 99 40 98 1.9-4.6 10578=36, 10075/3.8=35...(18) Violated in 9 structures by 0.06 A. Peak 10085 from cnoeabs.peaks (0.56, 1.52, 28.76 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 83 + HD3 LYS 88 OK 94 100 95 99 1.9-4.2 10075/3.0=42...(17) QD2 LEU 83 + HD2 LYS 88 OK 79 100 80 99 2.1-4.5 10075/3.0=42...(18) Violated in 5 structures by 0.04 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 1.9-4.0 10038=94, 1.8/10037=68...(22) HB2 GLN 89 - HG3 LYS 88 far 0 97 0 - 7.3-8.4 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 4 assignments used, quality = 0.99: HB3 GLN 86 + HB3 LYS 88 OK 99 100 100 100 2.7-4.5 10038/3.0=50...(17) HB2 GLN 89 - HB3 LYS 88 far 0 70 0 - 5.7-6.9 HB3 LEU 12 - HB VAL 25 far 0 53 0 - 6.9-7.4 HB3 GLU 110 - HB VAL 25 far 0 93 0 - 9.6-27.5 Violated in 14 structures by 0.38 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 2.0-4.5 10038/3.0=50...(26) HB3 GLN 86 + HD3 LYS 88 OK 95 100 95 100 1.9-4.7 10038/3.0=50...(26) HB2 GLN 89 - HD2 LYS 88 far 0 77 0 - 7.5-10.0 HB2 GLN 89 - HD3 LYS 88 far 0 77 0 - 8.0-9.7 Violated in 2 structures by 0.01 A. Peak 10089 from cnoeabs.peaks (1.82, 2.88, 41.89 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.93: HB3 GLN 86 + HE2 LYS 88 OK 79 98 80 100 2.3-5.4 1.8/10083=92...(19) HB3 GLN 86 + HE3 LYS 88 OK 69 99 70 100 3.3-5.7 ~10083=65, 10038/3.8=48...(20) HB2 GLN 89 - HE3 LYS 88 far 0 61 0 - 7.3-10.2 HB3 GLU 110 - HE2 LYS 58 far 0 56 0 - 7.3-32.4 HB2 GLN 89 - HE2 LYS 88 far 0 61 0 - 7.7-10.7 HB3 GLU 56 - HE2 LYS 58 far 0 54 0 - 8.2-10.2 Violated in 9 structures by 0.18 A. Peak 10093 from cnoeabs.peaks (2.26, 1.31, 17.65 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 94 + QB ALA 93 OK 100 100 100 100 3.6-4.1 10116=91, 1.8/10113=69...(8) HG2 GLN 96 + QB ALA 93 OK 54 100 55 98 3.7-6.8 3.0/10094=51...(12) HG3 GLN 89 - QB ALA 93 far 0 90 0 - 8.1-12.4 HG2 GLN 89 - QB ALA 93 far 0 98 0 - 9.4-13.1 Violated in 3 structures by 0.00 A. Peak 10094 from cnoeabs.peaks (1.85, 1.31, 17.65 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.91: HB3 GLN 96 + QB ALA 93 OK 91 92 100 100 3.6-4.9 2583/2.1=69...(11) HB2 GLN 89 - QB ALA 93 far 0 100 0 - 8.7-12.3 Violated in 12 structures by 0.14 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 3.6-3.8 3.0/7179=68, 10111=60...(10) HB3 SER 107 - QB ALA 93 far 0 100 0 - 8.3-15.6 HB2 SER 107 - QB ALA 93 far 0 68 0 - 8.6-15.6 Violated in 11 structures by 0.01 A. Peak 10097 from cnoeabs.peaks (7.54, 1.31, 17.65 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: H ALA 95 + QB ALA 93 OK 100 100 100 100 4.1-4.7 7185/7179=91...(6) 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 1 assignment used, quality = 0.99: H GLN 96 + QB ALA 93 OK 99 99 100 100 4.3-4.8 7200/2.1=92...(8) 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 0 100 0 - 6.5-9.0 H LYS 98 - HG3 GLU 101 far 0 48 0 - 8.5-9.6 H LYS 98 - HG2 GLU 101 far 0 50 0 - 9.4-10.2 Violated in 20 structures by 1.54 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 3.6-3.8 10095=94, 7179/3.0=84...(10) HB3 LYS 98 - HA GLU 94 far 5 100 5 - 4.7-7.3 HG3 LYS 88 - HA GLU 94 far 0 99 0 - 9.9-13.2 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 2.7-4.1 10116/1.8=78...(8) HB3 LYS 98 - HG2 GLU 94 far 0 99 0 - 7.0-9.8 HG3 LYS 88 - HG2 GLU 94 far 0 100 0 - 8.3-12.3 HG LEU 83 - HG2 GLU 94 far 0 71 0 - 9.1-12.4 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 1 assignment used, quality = 0.95: QG2 ILE 90 + HG2 GLU 94 OK 95 95 100 100 2.5-4.9 10117/1.8=78...(29) Violated in 2 structures by 0.04 A. Peak 10115 from cnoeabs.peaks (0.67, 2.15, 36.98 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.88: QD1 ILE 90 + HG2 GLU 94 OK 88 99 90 99 1.9-6.4 10118/1.8=63...(26) Violated in 15 structures by 0.44 A. Peak 10116 from cnoeabs.peaks (1.32, 2.25, 36.98 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 93 + HG3 GLU 94 OK 99 100 100 100 3.6-4.1 10113/1.8=73...(8) HB3 LYS 98 - HG3 GLU 94 far 0 99 0 - 6.6-9.2 HB3 LYS 98 - HG3 GLU 101 far 0 48 0 - 7.9-10.3 HG3 LYS 88 - HG3 GLU 94 far 0 100 0 - 8.7-12.3 HB3 LYS 98 - HG2 GLU 101 far 0 49 0 - 9.1-11.0 HG LEU 83 - HG3 GLU 94 far 0 71 0 - 10.0-12.6 Violated in 9 structures by 0.02 A. Peak 10117 from cnoeabs.peaks (0.80, 2.25, 36.98 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.90: QG2 ILE 90 + HG3 GLU 94 OK 90 95 95 100 3.2-5.4 10114/1.8=76...(26) QD1 ILE 11 - HG2 GLU 101 far 0 31 0 - 8.4-11.0 QG2 VAL 69 - HG3 GLU 101 far 0 42 0 - 8.8-10.8 QD1 ILE 11 - HG3 GLU 101 far 0 30 0 - 9.1-11.4 QG2 VAL 69 - HG2 GLU 101 far 0 43 0 - 9.3-11.4 QG2 ILE 23 - HG3 GLU 101 far 0 49 0 - 9.7-10.9 Violated in 3 structures by 0.07 A. Peak 10118 from cnoeabs.peaks (0.68, 2.25, 36.98 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.78: QD1 ILE 90 + HG3 GLU 94 OK 78 92 85 100 2.9-6.4 10115/1.8=78...(25) QD1 ILE 28 - HG2 GLU 101 far 0 51 0 - 8.6-10.6 QD1 ILE 28 - HG3 GLU 101 far 0 49 0 - 9.6-11.4 Violated in 16 structures by 0.52 A. Peak 10123 from cnoeabs.peaks (1.14, 3.47, 55.19 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.98: HB2 LYS 98 + HA ALA 95 OK 98 100 100 98 2.0-4.5 10152=83, 1.8/8523=76...(7) HD3 LYS 98 - HA ALA 95 poor 16 82 20 - 4.3-6.7 HB VAL 14 - HA ALA 95 far 0 94 0 - 7.3-9.5 Violated in 1 structures by 0.01 A. Peak 10124 from cnoeabs.peaks (0.67, -0.02, 15.59 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.88: QD1 ILE 90 + QB ALA 95 OK 88 99 90 99 1.9-6.3 10933=82, 8522/2.1=71...(14) QG2 VAL 21 - QB ALA 95 far 4 82 5 - 4.7-6.7 Violated in 7 structures by 0.27 A. Peak 10129 from cnoeabs.peaks (7.68, -0.02, 15.59 ppm; 4.23 A): 3 out of 4 assignments used, quality = 0.95: QD PHE 79 + QB ALA 95 OK 75 100 80 94 3.3-5.9 10133/2.1=54...(10) H GLU 94 + QB ALA 95 OK 59 68 100 88 4.1-4.5 7185/2.9=53, 10109=45...(4) HE3 TRP 16 + QB ALA 95 OK 49 100 75 65 2.6-5.8 5.1/10927=25...(7) H LYS 84 - QB ALA 95 far 0 88 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 10130 from cnoeabs.peaks (7.29, -0.02, 15.59 ppm; 3.60 A): 3 out of 8 assignments used, quality = 0.94: QE PHE 79 + QB ALA 95 OK 69 99 85 83 2.4-5.4 10685/10124=44...(7) QE PHE 104 + QB ALA 95 OK 66 96 90 77 2.1-4.7 2.2/10131=44...(8) QD PHE 99 + QB ALA 95 OK 46 100 60 77 2.4-6.2 10856=39, 10845/11120=27...(9) H PHE 99 - QB ALA 95 poor 18 61 30 - 3.9-6.3 HE3 TRP 80 - QB ALA 95 far 0 100 0 - 5.8-10.6 HE22 GLN 86 - QB ALA 95 far 0 88 0 - 7.5-10.8 H ASN 20 - QB ALA 95 far 0 96 0 - 8.8-12.0 HH2 TRP 42 - QB ALA 95 far 0 93 0 - 9.1-16.1 Violated in 0 structures by 0.00 A. Peak 10131 from cnoeabs.peaks (6.84, -0.02, 15.59 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.89: HZ PHE 104 + QB ALA 95 OK 89 93 100 96 2.3-5.2 11120=71, 10845/10856=41...(11) HH2 TRP 80 - QB ALA 95 far 0 63 0 - 8.7-12.6 HZ2 TRP 80 - QB ALA 95 far 0 75 0 - 9.2-12.0 Violated in 3 structures by 0.05 A. Peak 10132 from cnoeabs.peaks (7.10, 3.47, 55.19 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: H LYS 98 + HA ALA 95 OK 99 99 100 100 3.0-4.5 10150=98, 7247/10123=70 Violated in 0 structures by 0.00 A. Peak 10133 from cnoeabs.peaks (7.69, 3.47, 55.19 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.63: QD PHE 79 + HA ALA 95 OK 63 100 65 96 3.8-6.8 10838/2.1=55...(10) HE3 TRP 16 - HA ALA 95 poor 20 99 20 - 5.0-8.8 Violated in 16 structures by 0.70 A. Peak 10136 from cnoeabs.peaks (1.31, 1.72, 28.40 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 93 + HB2 GLN 96 OK 95 100 95 100 3.8-6.1 10094/1.8=96...(10) HB3 LYS 98 - HB2 GLN 96 far 0 100 0 - 6.4-7.8 Violated in 13 structures by 0.24 A. Peak 10137 from cnoeabs.peaks (1.33, 1.87, 28.40 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 93 + HB3 GLN 96 OK 93 93 100 100 3.6-4.9 2.1/2583=98, 10094=85...(11) HB3 LYS 98 - HB3 GLN 96 far 0 91 0 - 6.2-7.7 HD3 LYS 58 - HB2 GLU 56 far 0 23 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 10143 from cnoeabs.peaks (7.28, 3.81, 56.41 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.95: H PHE 99 + HA LYS 98 OK 93 93 100 100 3.5-3.6 3.6=100 QD PHE 99 + HA LYS 98 OK 33 85 40 95 4.8-5.2 10731/3.0=50...(11) QE PHE 79 - HA LYS 98 far 0 77 0 - 5.4-7.8 QE PHE 104 - HA LYS 98 far 0 68 0 - 5.6-7.6 HZ PHE 79 - HA LYS 98 far 0 82 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 10144 from cnoeabs.peaks (7.28, 1.15, 32.12 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.88: H PHE 99 + HB2 LYS 98 OK 76 82 100 93 2.2-3.8 4.2=61, 10142/7247=43...(9) QD PHE 99 + HB2 LYS 98 OK 50 95 55 97 2.4-5.2 10731/1.8=43...(25) QE PHE 79 - HB2 LYS 98 poor 20 90 35 64 3.4-5.9 8521/10123=16, ~10700=13...(13) QE PHE 104 - HB2 LYS 98 far 8 82 10 - 4.3-7.0 HZ PHE 79 - HB2 LYS 98 far 3 68 5 - 4.3-6.5 HE22 GLN 86 - HB2 LYS 98 far 0 98 0 - 9.6-12.0 Violated in 7 structures by 0.04 A. Peak 10145 from cnoeabs.peaks (7.29, 1.31, 32.12 ppm; 3.48 A): 2 out of 5 assignments used, quality = 0.97: QD PHE 99 + HB3 LYS 98 OK 88 97 95 96 2.4-4.6 10731=41, 10148/3.5=31...(23) H PHE 99 + HB3 LYS 98 OK 72 77 100 94 2.2-3.6 4.2=58, 10142/7248=40...(9) QE PHE 79 - HB3 LYS 98 poor 14 93 25 62 4.1-5.7 8521/8523=16, ~10700=12...(11) QE PHE 104 - HB3 LYS 98 poor 11 87 40 32 3.7-6.4 5675/4.2=14...(7) HZ PHE 79 - HB3 LYS 98 far 3 61 5 - 4.3-6.7 Violated in 0 structures by 0.00 A. Peak 10146 from cnoeabs.peaks (7.28, 0.25, 23.77 ppm; 4.84 A): 4 out of 7 assignments used, quality = 1.00: QD PHE 99 + HG2 LYS 98 OK 95 95 100 100 3.7-5.5 10731/3.0=69...(24) H PHE 99 + HG2 LYS 98 OK 82 82 100 100 3.9-5.4 4.8=100 QE PHE 79 + HG2 LYS 98 OK 73 90 95 85 2.0-6.0 ~10700=30, 10508/3.0=24...(12) HZ PHE 79 + HG2 LYS 98 OK 45 68 95 70 2.8-6.2 ~10508=18, ~10699=15...(12) QE PHE 104 - HG2 LYS 98 poor 10 82 25 49 5.5-8.6 5675/4.8=21, 2.2/11121=9...(9) HE22 GLN 86 - HG2 LYS 98 far 0 98 0 - 8.1-10.9 HE3 TRP 80 - HG2 LYS 98 far 0 95 0 - 9.4-14.8 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 99 99 100 100 3.1-4.8 10148/1.8=63...(23) H PHE 99 + HD2 LYS 98 OK 67 70 100 96 3.6-4.9 3.6/2692=54...(12) QE PHE 79 + HD2 LYS 98 OK 32 96 40 83 3.8-6.7 ~10700=26, 10508=24...(14) QE PHE 104 - HD2 LYS 98 far 0 92 0 - 5.5-7.7 HE22 GLN 86 - HD2 LYS 98 far 0 93 0 - 9.4-11.8 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 7 assignments used, quality = 0.88: QD PHE 99 + HD3 LYS 98 OK 84 100 85 99 3.1-5.6 10731/3.5=41...(25) QE PHE 79 + HD3 LYS 98 OK 23 100 30 77 4.0-6.5 2.2/10700=29...(14) QE PHE 104 - HD3 LYS 98 far 0 98 0 - 5.6-8.7 HZ2 TRP 48 - HG3 ARG 66 far 0 45 0 - 6.1-9.0 HZ PHE 10 - HG3 ARG 66 far 0 45 0 - 8.2-9.7 HE22 GLN 86 - HD3 LYS 98 far 0 82 0 - 8.6-11.9 HE3 TRP 48 - HG3 ARG 66 far 0 39 0 - 8.9-11.6 Violated in 8 structures by 0.03 A. Peak 10149 from cnoeabs.peaks (7.29, 2.44, 41.65 ppm; 4.12 A): 5 out of 13 assignments used, quality = 0.99: QE PHE 79 + HE2 LYS 98 OK 69 99 90 78 2.0-6.1 2.2/10701=26, ~10700=21...(10) QE PHE 79 + HE3 LYS 98 OK 69 98 90 78 2.2-5.4 2.2/10701=26, ~10700=21...(10) QD PHE 99 + HE3 LYS 98 OK 63 100 65 98 4.0-5.8 10148/3.0=51...(19) QD PHE 99 + HE2 LYS 98 OK 39 100 40 98 4.2-5.7 10148/3.0=51...(19) HZ PHE 10 + HB2 ASP 65 OK 39 53 100 73 3.3-4.3 3.8/10728=33...(6) H PHE 99 - HE3 LYS 98 far 0 61 0 - 5.3-6.8 H PHE 99 - HE2 LYS 98 far 0 61 0 - 5.5-6.8 QE PHE 104 - HE3 LYS 98 far 0 95 0 - 6.3-9.5 HH2 TRP 60 - HB2 ASP 65 far 0 37 0 - 6.4-8.3 HE3 TRP 60 - HB2 ASP 65 far 0 69 0 - 6.5-7.3 HE22 GLN 86 - HE2 LYS 98 far 0 88 0 - 6.8-10.5 QE PHE 104 - HE2 LYS 98 far 0 96 0 - 6.9-9.6 HE22 GLN 86 - HE3 LYS 98 far 0 88 0 - 7.0-9.7 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 = 0.84: HA ALA 95 + HB2 LYS 98 OK 84 85 100 98 2.0-4.5 10123=85, 8523/1.8=65...(7) HB3 TRP 80 - HB2 LYS 98 far 0 87 0 - 8.5-11.3 Violated in 1 structures by 0.01 A. Peak 10154 from cnoeabs.peaks (3.47, 1.31, 32.12 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + HB3 LYS 98 OK 100 100 100 100 2.0-3.7 8523=99, 10123/1.8=79...(7) HB3 TRP 80 - HB3 LYS 98 far 0 100 0 - 8.2-10.5 Violated in 0 structures by 0.00 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 2.4-2.8 2.7=100 HB2 TRP 16 - QD PHE 99 far 0 95 0 - 7.1-11.2 HB3 ASN 71 - QD PHE 99 far 0 98 0 - 8.1-10.6 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 1 assignment used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 10159 from cnoeabs.peaks (1.96, 5.11, 54.68 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 100 + HA PHE 99 OK 100 100 100 100 4.1-4.2 2.3/2778=83, 2.3/2776=82...(13) HG3 PRO 100 + HA PHE 99 OK 100 100 100 100 4.3-4.4 2.3/2778=83, 2.3/2776=82...(13) HB3 PRO 100 - HA PHE 99 far 0 65 0 - 5.4-5.5 HB3 GLU 101 - HA PHE 99 far 0 98 0 - 5.5-5.8 HB2 GLN 72 - HA PHE 99 far 0 71 0 - 5.8-9.4 HG13 ILE 90 - HA PHE 99 far 0 100 0 - 9.0-16.3 HB2 GLU 94 - HA PHE 99 far 0 91 0 - 9.5-11.5 Violated in 1 structures by 0.00 A. Peak 10160 from cnoeabs.peaks (0.88, 5.11, 54.68 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.93: HD2 LYS 98 + HA PHE 99 OK 93 96 100 97 3.8-4.6 ~10148=39, 10147/3.0=33...(19) QG2 VAL 103 - HA PHE 99 far 0 98 0 - 7.4-8.9 QG1 VAL 103 - HA PHE 99 far 0 98 0 - 7.8-9.7 QG2 ILE 11 - HA PHE 99 far 0 73 0 - 8.7-10.3 QD1 LEU 12 - HA PHE 99 far 0 63 0 - 9.0-9.8 Violated in 6 structures by 0.01 A. Peak 10161 from cnoeabs.peaks (0.85, 7.31, 132.56 ppm; 4.68 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 98 + QD PHE 99 OK 97 97 100 100 3.1-4.8 1.8/10148=74...(24) QG2 VAL 102 + QD PHE 99 OK 94 94 100 100 2.0-3.3 10216/2.7=85...(19) QD1 LEU 12 - QD PHE 99 far 0 98 0 - 6.8-7.5 QG1 VAL 103 - QD PHE 99 far 0 94 0 - 7.2-8.7 QG2 ILE 11 - QD PHE 99 far 0 99 0 - 8.1-9.7 QG1 VAL 69 - QD PHE 99 far 0 62 0 - 9.3-10.6 QG2 VAL 25 - QD PHE 99 far 0 99 0 - 9.3-10.0 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 2 assignments used, quality = 0.85: HB VAL 102 + QD PHE 99 OK 85 85 100 100 2.9-3.7 ~10216=85, 10163/2.7=84...(17) HG3 GLN 96 - QD PHE 99 far 14 97 15 - 5.9-8.6 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 2.3-3.9 2.1/10164=98...(17) HG3 GLN 96 - HB3 PHE 99 far 0 99 0 - 7.5-10.7 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 1.9-2.5 10216=82, 10712/1.8=68...(19) HD2 LYS 98 - HB3 PHE 99 far 10 100 10 - 4.7-6.4 QG2 VAL 103 - HB3 PHE 99 far 0 73 0 - 6.3-7.5 QG1 VAL 103 - HB3 PHE 99 far 0 99 0 - 6.5-8.9 QD1 LEU 12 - HB3 PHE 99 far 0 95 0 - 7.2-7.8 QG2 ILE 11 - HB3 PHE 99 far 0 98 0 - 7.2-9.1 QG1 VAL 69 - HB3 PHE 99 far 0 79 0 - 8.9-10.4 QG2 VAL 25 - HB3 PHE 99 far 0 96 0 - 9.1-10.1 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 6 assignments used, quality = 0.99: QG2 VAL 102 + HB2 PHE 99 OK 98 98 100 100 2.0-3.0 10216/1.8=96, 10712=95...(17) HD2 LYS 98 + HB2 PHE 99 OK 33 96 35 99 4.2-6.2 ~10148=45, 10161/2.7=40...(20) QG1 VAL 103 - HB2 PHE 99 far 0 92 0 - 6.4-8.0 QD1 LEU 12 - HB2 PHE 99 far 0 100 0 - 7.4-8.0 QG2 ILE 11 - HB2 PHE 99 far 0 100 0 - 7.5-9.1 QG2 VAL 25 - HB2 PHE 99 far 0 100 0 - 9.5-10.4 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 = 0.85: QG2 VAL 76 + HA PHE 99 OK 80 88 95 96 4.5-5.8 10168/3.0=48...(9) HG2 LYS 98 + HA PHE 99 OK 23 93 25 100 5.2-6.4 3.0/10160=72, ~10915=42...(18) Violated in 13 structures by 0.06 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 1.9-2.7 10984/3.8=68...(26) QG1 VAL 21 - QD PHE 99 far 0 98 0 - 7.4-9.1 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 4 assignments used, quality = 0.99: QD PHE 99 + HD2 PRO 100 OK 97 97 100 100 3.8-4.9 3.0/2776=79, 4.5=78...(15) H PHE 99 + HD2 PRO 100 OK 77 77 100 100 4.0-4.4 3.0/2776=80, 4.8=65...(11) QE PHE 104 - HD2 PRO 100 far 0 87 0 - 5.7-7.2 QE PHE 79 - HD2 PRO 100 far 0 93 0 - 8.6-10.6 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 4 assignments used, quality = 0.99: QD PHE 99 + HD3 PRO 100 OK 97 97 100 100 3.0-3.7 3.0/2778=79, 4.5=76...(16) H PHE 99 + HD3 PRO 100 OK 77 77 100 100 4.5-4.7 3.0/2778=80, 4.8=63...(13) QE PHE 104 - HD3 PRO 100 far 0 87 0 - 6.1-7.3 QE PHE 79 - HD3 PRO 100 far 0 93 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 10171 from cnoeabs.peaks (7.90, 4.50, 64.48 ppm; 4.03 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 96 - HA PRO 100 far 5 97 5 - 4.6-10.2 Violated in 20 structures by 3.52 A. Peak 10172 from cnoeabs.peaks (7.77, 4.50, 64.48 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.91: H VAL 102 + HA PRO 100 OK 91 100 100 91 3.7-5.1 7268/3.5=84, 7272/2.3=28 Violated in 4 structures by 0.07 A. Peak 10173 from cnoeabs.peaks (7.63, 4.50, 64.48 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 96 - HA PRO 100 far 5 99 5 - 4.2-9.8 Violated in 20 structures by 3.48 A. Peak 10175 from cnoeabs.peaks (7.65, 2.37, 32.06 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 96 - HB2 PRO 100 far 0 98 0 - 6.5-11.7 Violated in 20 structures by 4.20 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 - 6.0-9.1 Violated in 20 structures by 3.56 A. Peak 10178 from cnoeabs.peaks (7.29, 1.99, 32.06 ppm; 4.54 A): 5 out of 11 assignments used, quality = 0.82: HH2 TRP 60 + HB3 GLN 27 OK 35 42 100 84 3.1-4.4 9011/3.0=28...(12) HH2 TRP 60 + HB2 GLN 27 OK 33 40 100 84 2.1-3.0 9011/3.0=28...(12) QE PHE 10 + HB2 GLN 27 OK 30 30 100 99 2.6-4.2 ~9015=47, ~10284=40...(17) QE PHE 10 + HB3 GLN 27 OK 25 32 80 99 3.7-5.9 ~9015=47, ~10284=40...(17) HZ PHE 10 + HB2 GLN 27 OK 22 35 75 82 4.3-6.0 ~10929=30, 3.8/10179=25...(8) HE3 TRP 60 - HB2 GLN 27 far 0 55 0 - 5.8-7.0 HZ PHE 10 - HB3 GLN 27 far 0 37 0 - 5.9-7.7 QD PHE 99 - HB3 PRO 100 far 0 97 0 - 6.8-7.3 H PHE 99 - HB3 PRO 100 far 0 77 0 - 6.9-7.2 QE PHE 104 - HB3 PRO 100 far 0 87 0 - 6.9-8.9 HE3 TRP 60 - HB3 GLN 27 far 0 57 0 - 7.3-8.5 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 3.3-5.2 9015/3.0=84...(21) QD PHE 10 + HB2 GLN 27 OK 58 58 100 100 2.6-3.8 9015/3.0=84...(21) HE22 GLN 72 - HB3 PRO 100 far 0 88 0 - 7.7-9.0 HD21 ASN 68 - HB2 GLN 27 far 0 52 0 - 8.7-10.3 QE PHE 99 - HB3 PRO 100 far 0 99 0 - 8.9-9.4 H LYS 58 - HB2 GLN 27 far 0 42 0 - 9.2-10.1 HD21 ASN 68 - HB3 GLN 27 far 0 54 0 - 9.5-11.4 H LYS 58 - HB3 GLN 27 far 0 44 0 - 9.6-11.0 QE PHE 40 - HB3 GLN 27 far 0 43 0 - 9.8-10.7 QE PHE 40 - HB2 GLN 27 far 0 41 0 - 9.8-11.0 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 4 assignments used, quality = 1.00: QD PHE 99 + HG2 PRO 100 OK 100 100 100 100 5.1-5.8 ~2778=63, ~2776=63...(17) QD PHE 99 + HG3 PRO 100 OK 25 100 25 100 5.5-6.2 ~2778=63, ~2776=63...(16) QE PHE 104 - HG2 PRO 100 far 0 98 0 - 7.2-8.6 QE PHE 104 - HG3 PRO 100 far 0 98 0 - 7.4-8.8 Violated in 15 structures by 0.06 A. Peak 10181 from cnoeabs.peaks (7.65, 1.99, 32.06 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 96 - HB3 PRO 100 far 0 100 0 - 6.7-12.5 HD21 ASN 108 - HB3 GLN 27 far 0 62 0 - 9.7-30.4 H VAL 69 - HB2 GLN 27 far 0 29 0 - 9.8-11.1 Violated in 20 structures by 3.85 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 4.5-4.5 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 4.1-4.2 2778/2.3=73, 2776/2.3=72...(13) HA PHE 99 + HG3 PRO 100 OK 98 99 100 100 4.3-4.4 2778/2.3=73, 2776/2.3=72...(13) Violated in 20 structures by 0.24 A. Peak 10191 from cnoeabs.peaks (3.12, 3.27, 49.86 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 99 + HD2 PRO 100 OK 100 100 100 100 4.4-4.8 3.0/2776=82...(14) Violated in 20 structures by 0.33 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 2.1-2.7 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 5 assignments used, quality = 0.99: H ASP 82 + HB2 GLN 81 OK 98 98 100 100 2.8-4.2 4.6=100 H ASN 78 + HB2 GLN 81 OK 47 100 55 85 5.0-6.5 ~9989=59, ~10610=37...(5) H THR 74 - HB2 GLU 101 far 0 85 0 - 8.9-11.2 H ALA 22 - HB2 GLN 81 far 0 99 0 - 9.6-12.3 H TRP 48 - HB2 GLN 81 far 0 67 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 10194 from cnoeabs.peaks (7.31, 2.35, 29.35 ppm; 5.22 A): 2 out of 9 assignments used, quality = 0.95: HE22 GLN 81 + HB2 GLN 81 OK 82 82 100 100 4.0-5.3 4.6=100 HE3 TRP 80 + HB2 GLN 81 OK 74 100 75 98 2.3-6.9 10933/1.8=63...(8) HZ3 TRP 42 - HB2 GLN 81 far 4 77 5 - 5.9-10.4 HH2 TRP 42 - HB2 GLN 81 lone 1 77 45 2 3.6-10.6 QD PHE 99 - HB2 GLU 101 far 0 100 0 - 6.6-7.3 HE22 GLN 86 - HB2 GLN 81 far 0 69 0 - 7.4-9.9 QE PHE 104 - HB2 GLU 101 far 0 100 0 - 8.0-9.1 QE PHE 79 - HB2 GLN 81 far 0 100 0 - 8.1-9.5 H ASN 20 - HB2 GLN 81 far 0 100 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 10204 from cnoeabs.peaks (0.85, 4.42, 56.12 ppm; 3.94 A): 1 out of 7 assignments used, quality = 0.88: QG2 VAL 102 + HA GLU 101 OK 88 99 90 98 4.2-4.9 8525/3.0=63...(8) QG1 VAL 103 - HA GLU 101 far 4 88 5 - 4.5-7.6 QG2 ILE 11 - HA GLU 101 lone 4 100 50 8 4.0-5.7 10205/2838=8 QD1 LEU 12 - HA GLU 101 far 0 100 0 - 7.3-8.6 QG2 VAL 25 - HA GLU 101 far 0 100 0 - 7.9-9.5 QD1 LEU 109 - HA GLU 101 far 0 100 0 - 9.2-23.7 HD2 LYS 98 - HA GLU 101 far 0 93 0 - 9.9-10.9 Violated in 20 structures by 0.56 A. Peak 10205 from cnoeabs.peaks (0.85, 2.35, 29.35 ppm; 4.44 A): 1 out of 9 assignments used, quality = 0.96: QG2 VAL 102 + HB2 GLU 101 OK 96 96 100 100 4.1-4.6 8525/7264=78...(9) QG2 ILE 11 - HB2 GLU 101 poor 17 100 40 43 4.3-6.6 8061/8172=40, 10204/2838=3 HB2 LYS 84 - HB2 GLN 81 far 10 95 10 - 5.2-7.5 QG1 VAL 69 - HB2 GLU 101 far 0 61 0 - 5.4-7.6 QG1 VAL 103 - HB2 GLU 101 far 0 95 0 - 5.6-9.0 QD1 LEU 12 - HB2 GLU 101 far 0 99 0 - 6.7-8.1 QG2 VAL 25 - HB2 GLU 101 far 0 100 0 - 7.4-9.1 QD1 LEU 51 - HB2 GLU 101 far 0 100 0 - 9.2-12.7 QD1 LEU 17 - HB2 GLN 81 far 0 94 0 - 9.9-12.9 Violated in 8 structures by 0.03 A. Peak 10206 from cnoeabs.peaks (0.84, 2.28, 36.59 ppm; 3.69 A): 1 out of 15 assignments used, quality = 0.92: QG2 VAL 102 + HG3 GLU 101 OK 92 100 100 92 3.8-3.9 10204/4.0=38...(10) QG2 VAL 102 - HG2 GLU 101 far 0 100 0 - 4.9-5.1 QG2 ILE 11 - HG2 GLU 101 far 0 99 0 - 6.2-8.1 QG2 ILE 11 - HG3 GLU 101 far 0 99 0 - 6.6-8.5 QG1 VAL 103 - HG2 GLU 101 far 0 77 0 - 6.8-9.7 QG1 VAL 103 - HG3 GLU 101 far 0 77 0 - 7.0-9.7 HD2 LYS 98 - HG3 GLU 101 far 0 84 0 - 7.5-8.7 QD1 LEU 12 - HG3 GLU 101 far 0 100 0 - 7.6-8.9 HD2 LYS 98 - HG3 GLU 94 far 0 37 0 - 8.2-11.5 QD1 LEU 12 - HG2 GLU 101 far 0 100 0 - 8.4-9.7 HD2 LYS 98 - HG2 GLU 101 far 0 84 0 - 8.9-9.9 QG2 VAL 25 - HG3 GLU 101 far 0 100 0 - 9.0-10.5 QG2 VAL 25 - HG2 GLU 101 far 0 100 0 - 9.5-11.0 QD1 LEU 109 - HG2 GLU 101 far 0 100 0 - 9.7-25.5 QG2 ILE 23 - HG3 GLU 101 far 0 61 0 - 9.7-10.9 Violated in 20 structures by 0.20 A. Peak 10207 from cnoeabs.peaks (1.52, 0.23, 22.37 ppm; 5.49 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 73 + QG1 VAL 102 OK 99 99 100 100 4.6-5.8 9904/8505=83, ~10711=75...(13) HG LEU 12 + QG1 VAL 102 OK 98 98 100 100 2.6-3.5 2.1/8526=100, ~10212=88...(18) HD2 LYS 13 - QG1 VAL 102 poor 17 61 60 46 4.9-8.5 5.8/10220=17...(6) HD3 LYS 13 - QG1 VAL 102 far 9 61 15 - 5.5-8.1 HB3 LEU 51 - QG1 VAL 102 far 0 73 0 - 8.5-10.2 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 3.1-4.5 3.1/8526=75, 1.8/8769=63...(17) HB VAL 76 + QG1 VAL 102 OK 97 97 100 100 3.2-4.5 2.1/8505=100, ~10211=67...(11) HB VAL 103 + QG1 VAL 102 OK 96 99 100 97 4.0-5.1 2900/2888=61...(10) HB3 GLN 96 - QG1 VAL 102 far 0 98 0 - 6.3-8.7 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 9 assignments used, quality = 1.00: HB VAL 14 + HB VAL 102 OK 99 100 100 100 4.2-5.5 ~8095=70, ~10303=67...(11) QG2 THR 8 + HG3 GLN 27 OK 72 72 100 100 1.9-4.3 8693=73, 8168/6339=71...(13) QD1 LEU 36 + HG3 GLN 27 OK 68 68 100 100 3.6-5.0 9164=69, 8254/1.8=67...(20) HB2 LYS 98 - HB VAL 102 far 4 75 5 - 5.4-7.8 HD3 LYS 98 - HB VAL 102 far 0 100 0 - 6.3-9.0 HG2 LYS 13 - HB VAL 102 far 0 71 0 - 7.8-9.7 HG3 LYS 13 - HB VAL 102 far 0 71 0 - 7.9-10.7 HG3 LYS 13 - HG3 GLN 27 far 0 70 0 - 9.4-12.1 HG2 LYS 13 - HG3 GLN 27 far 0 70 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 10210 from cnoeabs.peaks (0.12, 0.84, 22.84 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.40: QD1 LEU 15 + QD2 LEU 17 OK 40 84 50 95 3.7-6.1 ~11251=34, 400/2.1=27...(18) QB ALA 22 - QD2 LEU 17 far 8 81 10 - 4.5-5.9 QB ALA 22 - QG2 VAL 102 far 0 99 0 - 8.4-9.4 QD1 LEU 15 - QG2 VAL 102 far 0 100 0 - 9.1-10.5 Violated in 19 structures by 0.91 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 1.7-2.2 8505/2.1=80...(19) QG1 VAL 21 - QD2 LEU 17 far 0 80 0 - 5.9-7.1 QG1 VAL 21 - QG2 VAL 102 far 0 99 0 - 7.1-8.3 QD2 LEU 55 - QG2 VAL 102 far 0 71 0 - 9.5-10.8 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 = 0.99: QD2 LEU 12 + QG2 VAL 102 OK 99 100 100 99 1.8-2.0 8073/2.1=50, 238=48...(29) QD1 ILE 90 - QG2 VAL 102 far 0 73 0 - 7.3-12.2 QD1 LEU 83 - QD2 LEU 17 far 0 63 0 - 7.6-9.3 QD1 LEU 83 - QG2 VAL 102 far 0 82 0 - 8.3-10.0 QD1 ILE 90 - QD2 LEU 17 far 0 55 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 10213 from cnoeabs.peaks (1.19, 0.84, 22.84 ppm; 3.54 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 12 - QG2 VAL 102 far 10 99 10 - 4.4-4.9 HB3 LEU 15 - QD2 LEU 17 far 3 53 5 - 4.3-6.9 HG13 ILE 23 - QG2 VAL 102 far 0 63 0 - 7.8-8.8 HD2 LYS 84 - QD2 LEU 17 far 0 82 0 - 8.4-11.9 HB3 LEU 15 - QG2 VAL 102 far 0 71 0 - 8.9-10.7 HG2 LYS 84 - QD2 LEU 17 far 0 78 0 - 9.3-12.9 HG13 ILE 23 - QD2 LEU 17 far 0 47 0 - 9.7-11.2 Violated in 20 structures by 0.81 A. Peak 10215 from cnoeabs.peaks (2.27, 0.84, 22.84 ppm; 3.49 A): 4 out of 10 assignments used, quality = 1.00: HB3 GLN 72 + QG2 VAL 102 OK 95 99 100 96 1.9-3.5 8476/10212=46, 9863=33...(16) HG3 GLU 101 + QG2 VAL 102 OK 95 98 100 97 3.8-3.9 10206=82, 4.0/10204=33...(10) HG2 GLN 72 + QG2 VAL 102 OK 51 87 65 90 2.6-5.6 9880/10212=38...(11) HB2 GLU 75 + QG2 VAL 102 OK 50 100 85 58 2.9-4.7 10501/10211=26, 9863=19...(7) HB2 GLN 19 - QD2 LEU 17 poor 9 82 30 36 3.9-6.7 6234/8116=17...(5) HB3 GLU 75 - QG2 VAL 102 far 5 100 5 - 4.0-5.9 HG2 GLU 101 - QG2 VAL 102 far 0 98 0 - 4.9-5.1 HG2 GLN 96 - QG2 VAL 102 far 0 100 0 - 7.2-10.4 HG2 GLN 89 - QD2 LEU 17 far 0 67 0 - 8.2-12.9 HG3 GLN 89 - QD2 LEU 17 far 0 52 0 - 9.1-13.0 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 1.9-2.5 1.8/10712=60, 10164=53...(19) HB2 TRP 16 - QD2 LEU 17 far 0 53 0 - 5.4-7.9 HB3 ASN 71 - QG2 VAL 102 far 0 99 0 - 6.5-7.9 HB2 TRP 16 - QG2 VAL 102 far 0 71 0 - 8.2-11.1 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 3.8-4.9 10216/2.1=100, ~10712=79...(20) HB2 TRP 16 - QG1 VAL 102 far 0 63 0 - 6.4-8.9 HB3 ASN 71 - QG1 VAL 102 far 0 98 0 - 8.5-9.7 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 3.0-4.0 352/8095=85, 4.0/8528=66...(14) Violated in 0 structures by 0.00 A. Peak 10220 from cnoeabs.peaks (8.87, 0.23, 22.37 ppm; 4.99 A): 3 out of 5 assignments used, quality = 1.00: H GLU 101 + QG1 VAL 102 OK 98 98 100 100 5.5-5.6 8525/2.1=96, 10203=88...(7) H LYS 13 + QG1 VAL 102 OK 96 97 100 99 4.2-5.4 6116/8526=66...(13) H LEU 15 + QG1 VAL 102 OK 74 84 90 99 5.3-6.0 4.2/8095=79...(6) H SER 105 - QG1 VAL 102 far 0 100 0 - 6.0-6.6 H TRP 80 - QG1 VAL 102 far 0 96 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 10221 from cnoeabs.peaks (8.54, 0.90, 21.00 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.56: H VAL 14 + QG1 VAL 103 OK 56 62 95 95 2.1-6.0 8531/2.1=61...(11) H VAL 14 - QG2 VAL 103 poor 20 100 20 - 2.1-6.2 H ILE 28 - QG2 VAL 103 far 0 94 0 - 7.3-10.2 H ILE 28 - QG1 VAL 103 far 0 55 0 - 7.4-10.3 H SER 9 - QG1 VAL 103 far 0 42 0 - 9.5-12.6 H SER 9 - QG2 VAL 103 far 0 77 0 - 9.5-12.7 Violated in 13 structures by 0.31 A. Peak 10222 from cnoeabs.peaks (7.64, 0.90, 21.00 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.55: HE22 GLN 96 + QG2 VAL 103 OK 40 100 50 80 3.8-7.8 11264/3.2=50, ~10728=40...(6) HE22 GLN 96 + QG1 VAL 103 OK 26 64 50 80 2.8-9.1 11264/3.2=50, ~10728=40...(7) HD21 ASN 108 - QG1 VAL 103 far 0 64 0 - 7.1-18.0 HD21 ASN 108 - QG2 VAL 103 far 0 100 0 - 8.7-18.1 H GLU 94 - QG1 VAL 103 far 0 63 0 - 9.4-13.3 Violated in 5 structures by 0.32 A. Peak 10226 from cnoeabs.peaks (0.24, 0.90, 21.00 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.92: QG1 VAL 102 + QG2 VAL 103 OK 84 97 100 87 2.3-4.4 3.2/8587=45, 2888/3.9=44...(11) QG1 VAL 102 + QG1 VAL 103 OK 46 58 95 83 3.1-4.9 2888/3.9=44...(9) Violated in 4 structures by 0.01 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 1.9-4.8 3.6/8531=61...(16) Violated in 6 structures by 0.05 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 4.2-4.7 10233/2.1=75...(9) HA THR 33 - HB VAL 103 far 0 100 0 - 9.6-13.2 Violated in 16 structures by 0.15 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 1.8-4.8 10228/2.1=72...(17) HA LYS 13 + QG1 VAL 103 OK 56 56 100 100 1.8-4.8 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): 1 out of 4 assignments used, quality = 0.46: HA PHE 104 + QG1 VAL 103 OK 46 51 90 99 3.4-5.5 10229/2.1=64...(16) HA PHE 104 - QG2 VAL 103 far 9 90 10 - 3.8-5.5 HA THR 33 - QG2 VAL 103 far 0 92 0 - 7.2-10.6 HA THR 33 - QG1 VAL 103 far 0 53 0 - 7.6-10.1 Violated in 2 structures by 0.11 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 1.8-4.8 3.0/10716=67...(19) HA LYS 13 + QG2 VAL 103 OK 47 48 100 99 1.8-4.8 10228/2.1=66...(16) Violated in 0 structures by 0.00 A. Peak 10233 from cnoeabs.peaks (5.27, 0.87, 20.65 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.84: HA PHE 104 + QG1 VAL 103 OK 84 94 90 99 3.4-5.5 10229/2.1=59...(17) HA PHE 104 - QG2 VAL 103 far 6 55 10 - 3.8-5.5 HA THR 33 - QG2 VAL 6 far 0 63 0 - 7.0-9.8 HA THR 33 - QG2 VAL 103 far 0 57 0 - 7.2-10.6 HA THR 33 - QG1 VAL 103 far 0 96 0 - 7.6-10.1 HA THR 33 - QG1 VAL 6 far 0 73 0 - 9.1-11.9 Violated in 8 structures by 0.21 A. Peak 10234 from cnoeabs.peaks (8.54, 0.87, 20.65 ppm; 3.80 A): 1 out of 12 assignments used, quality = 0.93: H VAL 14 + QG1 VAL 103 OK 93 100 95 98 2.1-6.0 8531/2.1=67...(12) H VAL 14 - QG2 VAL 103 poor 13 63 20 - 2.1-6.2 H SER 9 - QG2 VAL 6 far 0 41 0 - 4.8-5.7 H SER 9 - QG1 VAL 6 far 0 49 0 - 6.2-8.0 H ILE 28 - QG2 VAL 6 far 0 57 0 - 6.3-7.6 H ILE 28 - QG2 VAL 103 far 0 51 0 - 7.3-10.2 H ILE 28 - QG1 VAL 103 far 0 90 0 - 7.4-10.3 H ILE 28 - QG1 VAL 6 far 0 66 0 - 8.0-10.0 H ILE 67 - QG1 VAL 6 far 0 80 0 - 8.4-16.4 H ILE 67 - QG2 VAL 6 far 0 70 0 - 9.2-14.3 H SER 9 - QG1 VAL 103 far 0 70 0 - 9.5-12.6 H SER 9 - QG2 VAL 103 far 0 37 0 - 9.5-12.7 Violated in 13 structures by 0.24 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 94 100 100 95 1.9-4.1 4.3=52, 8530/3.2=49...(10) H PHE 104 + QG2 VAL 103 OK 57 62 100 91 3.4-4.2 4.3=52, 8530/3.2=49...(8) H GLY 106 - QG1 VAL 103 far 0 75 0 - 4.5-8.6 H GLY 106 - QG2 VAL 103 far 0 41 0 - 7.1-9.2 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 2.6-3.8 4.1=100 H PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.7-3.9 4.1=100 H GLY 106 - HB2 PHE 104 far 3 68 5 - 5.0-7.3 H GLY 106 - HB3 PHE 104 far 0 67 0 - 5.5-6.9 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 = 0.95: H VAL 14 + HA PHE 104 OK 95 100 95 100 2.2-6.7 10803=98, 4.0/10244=53...(6) Violated in 1 structures by 0.12 A. Peak 10244 from cnoeabs.peaks (0.91, 5.25, 57.13 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.53: QG1 VAL 14 + HA PHE 104 OK 53 70 90 85 3.2-6.4 2.1/11229=51...(6) QG2 VAL 103 - HA PHE 104 far 9 93 10 - 3.8-5.5 QG1 VAL 76 - HA PHE 104 far 0 82 0 - 5.7-8.2 Violated in 15 structures by 0.34 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 - 6.5-10.7 HB2 ASN 87 - HB3 ASP 82 far 0 93 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 10246 from cnoeabs.peaks (0.86, 2.93, 40.59 ppm; 5.11 A): 3 out of 21 assignments used, quality = 0.96: QG1 VAL 103 + HB2 PHE 104 OK 88 98 90 100 4.3-7.0 10233/3.0=83...(15) QG1 VAL 103 + HB3 PHE 104 OK 58 97 60 100 5.0-6.8 10233/3.0=83, ~10229=54...(15) QG2 VAL 103 + HB2 PHE 104 OK 28 63 45 100 5.6-6.3 3.2/10725=73, ~10233=57...(12) QG2 VAL 103 - HB3 PHE 104 far 6 63 10 - 5.4-6.9 HG LEU 15 - HB3 PHE 104 far 5 95 5 - 5.7-13.2 QG2 VAL 102 - HB3 PHE 104 far 5 93 5 - 5.6-8.0 QG2 VAL 102 - HB2 PHE 104 far 0 93 0 - 6.7-7.8 HB2 LYS 84 - HB3 ASP 82 far 0 82 0 - 6.7-8.5 HG LEU 15 - HB2 PHE 104 far 0 95 0 - 7.0-12.8 QG2 ILE 11 - HB3 PHE 104 far 0 100 0 - 7.2-10.9 QD1 LEU 109 - HB3 PHE 104 far 0 95 0 - 7.8-14.1 QD2 LEU 17 - HB3 PHE 104 far 0 96 0 - 8.1-15.3 QD1 LEU 109 - HB2 PHE 104 far 0 95 0 - 8.2-15.0 QG2 ILE 11 - HB2 PHE 104 far 0 100 0 - 8.2-10.5 QD1 LEU 17 - HB3 PHE 104 far 0 89 0 - 8.6-14.6 HD2 LYS 98 - HB3 ASP 82 far 0 91 0 - 8.9-11.1 HD2 LYS 98 - HB3 PHE 104 far 0 99 0 - 9.2-12.9 QD1 LEU 12 - HB3 PHE 104 far 0 98 0 - 9.2-9.9 QD2 LEU 17 - HB2 PHE 104 far 0 96 0 - 9.4-14.9 QD1 LEU 12 - HB2 PHE 104 far 0 98 0 - 9.5-10.8 HD2 LYS 98 - HB2 PHE 104 far 0 99 0 - 9.6-12.6 Violated in 1 structures by 0.00 A. Peak 10247 from cnoeabs.peaks (0.56, 2.93, 40.59 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 83 + HB3 ASP 82 OK 89 94 100 95 3.1-4.3 10404/1.8=61...(13) QD1 LEU 83 - HB3 ASP 82 far 0 53 0 - 5.1-6.3 QD1 LEU 83 - HB3 PHE 104 far 0 61 0 - 8.3-12.1 QD1 LEU 83 - HB2 PHE 104 far 0 61 0 - 8.9-11.7 QD1 ILE 77 - HB3 ASP 82 far 0 80 0 - 9.5-11.6 QD2 LEU 83 - HB3 PHE 104 far 0 100 0 - 9.9-13.1 Violated in 15 structures by 0.04 A. Peak 10251 from cnoeabs.peaks (0.43, 3.81, 64.55 ppm; 3.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 15 - HB3 SER 105 far 5 98 5 - 3.8-13.7 QD2 LEU 15 - HB2 SER 105 far 0 99 0 - 4.9-12.9 Violated in 20 structures by 2.77 A. Peak 10252 from cnoeabs.peaks (0.88, 4.67, 57.38 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.38: QG1 VAL 103 + HA SER 105 OK 38 99 55 71 3.9-7.4 10254/3.0=39...(4) QG2 VAL 103 - HA SER 105 far 0 98 0 - 6.3-7.4 QD2 LEU 17 - HA SER 105 far 0 59 0 - 8.6-17.0 QG2 ILE 11 - HA SER 105 far 0 75 0 - 8.6-11.2 QD1 LEU 12 - HA SER 105 far 0 65 0 - 9.8-13.0 Violated in 10 structures by 0.86 A. Peak 10253 from cnoeabs.peaks (0.85, 3.81, 64.55 ppm; 3.60 A): 1 out of 16 assignments used, quality = 0.47: HG LEU 15 + HB3 SER 105 OK 47 98 60 79 2.7-14.3 2.1/8535=29...(10) HG LEU 15 - HB2 SER 105 poor 20 99 20 - 3.6-13.4 QG1 VAL 103 - HB2 SER 105 poor 12 93 30 44 3.0-7.8 10252/3.0=22...(3) QD1 LEU 109 - HB3 SER 105 far 5 98 5 - 3.1-12.2 QD1 LEU 109 - HB2 SER 105 far 5 99 5 - 3.7-13.7 QG1 VAL 103 - HB3 SER 105 far 5 93 5 - 3.9-9.0 QG2 ILE 11 - HB2 SER 105 far 0 100 0 - 6.6-11.4 QD2 LEU 17 - HB3 SER 105 far 0 99 0 - 6.9-15.9 QD1 LEU 17 - HB3 SER 105 far 0 96 0 - 7.1-16.0 QD1 LEU 17 - HB2 SER 105 far 0 96 0 - 7.3-15.3 QD2 LEU 17 - HB2 SER 105 far 0 99 0 - 7.9-15.4 QG2 ILE 11 - HB3 SER 105 far 0 100 0 - 7.9-11.1 QD1 LEU 12 - HB2 SER 105 far 0 100 0 - 9.1-13.2 QG2 VAL 102 - HB2 SER 105 far 0 98 0 - 9.7-11.6 QG2 VAL 25 - HB2 SER 105 far 0 100 0 - 9.8-14.8 QD1 LEU 12 - HB3 SER 105 far 0 100 0 - 10.0-14.2 Violated in 19 structures by 2.40 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 - 6.5-11.1 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 - 9.5-12.6 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 far 0 60 0 - 5.6-6.6 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 3 assignments used, quality = 0.98: HA SER 9 + QG2 THR 8 OK 98 99 100 99 3.4-4.0 2.9/6062=68...(13) HA TRP 60 - QG2 THR 8 far 0 71 0 - 7.0-8.1 HA2 GLY 32 - QG2 THR 8 far 0 84 0 - 8.1-9.1 Violated in 8 structures by 0.03 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 2.4-2.7 4.5=100 H LEU 70 - QD PHE 10 far 0 100 0 - 7.4-8.2 H VAL 29 - QD PHE 10 far 0 92 0 - 7.7-8.0 H VAL 6 - QD PHE 10 far 0 71 0 - 9.3-12.2 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 3.9-4.1 4.5=100 H ASP 26 + QD PHE 10 OK 60 61 100 98 5.5-6.0 4.1/8968=83, 4.1/8723=72...(6) H GLY 30 - QD PHE 10 far 0 85 0 - 9.0-10.0 H ASN 71 - QD PHE 10 far 0 89 0 - 9.1-10.0 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 2.5-3.5 9015=100, 8045/3.7=73...(18) HA PRO 35 - QD PHE 10 far 0 88 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 10285 from cnoeabs.peaks (8.86, 1.42, 27.04 ppm; 5.03 A): 0 out of 3 assignments used, quality = 0.00: H LEU 15 - HG LEU 17 poor 6 32 20 - 5.8-7.8 H LYS 13 - HG13 ILE 11 far 0 99 0 - 6.5-7.8 H SER 105 - HG LEU 17 far 0 49 0 - 7.3-15.8 Violated in 20 structures by 0.92 A. Peak 10286 from cnoeabs.peaks (5.31, 1.05, 27.04 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.99: HA PHE 10 + HG12 ILE 11 OK 98 99 100 100 3.1-3.8 6081/6090=80...(14) HA ASP 26 + HG12 ILE 11 OK 40 100 40 100 3.7-6.0 3.0/8051=36, 3.0/8051=35...(26) 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 = 0.99: HA PHE 10 + HG13 ILE 11 OK 98 99 100 100 3.0-3.5 6081/6091=72...(17) HA ASP 26 + HG13 ILE 11 OK 60 100 60 100 3.9-5.6 3.0/11207=37, ~11205=35...(27) Violated in 0 structures by 0.00 A. Peak 10288 from cnoeabs.peaks (1.25, 1.42, 27.04 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.79: HG12 ILE 28 + HG13 ILE 11 OK 79 88 90 99 2.5-4.4 2.1/8552=62, 8766/1.8=46...(16) HB3 LEU 15 - HG LEU 17 poor 12 39 30 - 3.1-5.9 HG13 ILE 23 - HG LEU 17 far 0 42 0 - 9.3-11.8 Violated in 12 structures by 0.40 A. Peak 10289 from cnoeabs.peaks (1.75, 0.85, 23.88 ppm; 2.68 A): 2 out of 17 assignments used, quality = 0.88: HB ILE 23 + QD1 LEU 12 OK 70 90 100 78 2.3-3.0 3.0/8155=26, 8777/2.1=25...(12) HG LEU 55 + QD1 LEU 51 OK 60 92 90 73 1.9-5.5 2.1/8071=31...(12) HG12 ILE 23 - QD1 LEU 51 far 6 64 10 - 2.4-5.9 HB ILE 23 - QD1 LEU 51 far 4 80 5 - 3.2-6.2 HG LEU 55 - QG2 VAL 25 far 0 97 0 - 3.9-4.7 HG12 ILE 23 - QD1 LEU 12 far 0 73 0 - 4.0-4.8 HB ILE 23 - QG2 VAL 25 far 0 86 0 - 4.7-5.0 HB3 LEU 36 - QG2 VAL 25 far 0 98 0 - 4.9-5.7 HB3 LEU 36 - QD1 LEU 51 far 0 93 0 - 5.1-7.2 HG12 ILE 23 - QG2 VAL 25 far 0 70 0 - 5.3-6.0 HB3 ARG 66 - QD1 LEU 51 far 0 53 0 - 5.5-9.7 HG LEU 55 - QD1 LEU 12 far 0 99 0 - 6.3-7.7 HB3 ARG 66 - QG2 VAL 25 far 0 59 0 - 6.4-7.4 HB3 LEU 36 - QD1 LEU 12 far 0 100 0 - 7.3-8.2 HB3 ARG 66 - QD1 LEU 12 far 0 61 0 - 8.6-10.1 HB3 PRO 35 - QG2 VAL 25 far 0 98 0 - 9.1-10.0 HB3 PRO 35 - QD1 LEU 51 far 0 93 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (4.58, 0.85, 23.88 ppm; 3.97 A): 2 out of 14 assignments used, quality = 0.98: HA ILE 11 + QG2 VAL 25 OK 90 98 100 92 4.5-4.8 6096/225=47, ~8756=39...(10) HB THR 37 + QD1 LEU 51 OK 76 87 90 98 4.0-4.9 9193=63, 10395/8156=48...(11) HB THR 37 - QG2 VAL 25 far 0 93 0 - 5.4-6.1 HA ILE 11 - QD1 LEU 12 far 0 100 0 - 5.6-5.9 HA ASN 71 - QD1 LEU 12 far 0 93 0 - 6.2-7.1 HA ILE 11 - QD1 LEU 51 far 0 93 0 - 6.9-9.2 HA ASP 65 - QG2 VAL 25 far 0 76 0 - 7.0-8.0 HB THR 37 - QD1 LEU 12 far 0 96 0 - 7.3-8.1 HA PHE 41 - QD1 LEU 51 far 0 53 0 - 7.4-10.9 HA ASN 71 - QG2 VAL 25 far 0 90 0 - 7.6-8.3 HA ASP 65 - QD1 LEU 51 far 0 69 0 - 7.6-11.7 HA ASN 71 - QD1 LEU 51 far 0 83 0 - 7.9-9.6 HA ASP 65 - QD1 LEU 12 far 0 79 0 - 8.8-9.8 HA PHE 41 - QD1 LEU 12 far 0 61 0 - 8.8-10.0 Violated in 11 structures by 0.05 A. Peak 10292 from cnoeabs.peaks (5.10, 4.68, 54.08 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 25 + HA LEU 12 OK 95 100 100 95 1.8-2.1 10800/6111=51...(15) 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 2.2-4.2 3.8=100 HD2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 3.4-3.7 3.8=100 HB2 LEU 109 - HB2 LYS 13 far 0 100 0 - 6.9-23.2 HB3 LEU 51 - HB2 LYS 13 far 0 99 0 - 7.7-10.7 HB2 LEU 36 - HB2 LYS 13 far 0 96 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.32, 7.47, 115.68 ppm; 5.89 A): 1 out of 4 assignments used, quality = 0.69: HG LEU 83 + HZ2 TRP 16 OK 69 69 100 100 4.1-6.1 2.1/10588=100, ~11199=84...(10) HB3 LYS 98 - HZ2 TRP 16 lone 1 99 30 2 4.5-9.4 QB ALA 93 - HZ2 TRP 16 far 0 100 0 - 7.1-9.9 HG3 LYS 88 - HZ2 TRP 16 far 0 100 0 - 7.3-10.4 Violated in 1 structures by 0.01 A. Peak 10296 from cnoeabs.peaks (3.78, 7.35, 124.14 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.99: HA TRP 80 + HH2 TRP 16 OK 99 99 100 100 2.0-3.8 10008=99, 2.9/11037=72...(14) HB2 PHE 79 + HH2 TRP 16 OK 24 99 25 96 3.9-7.3 2509/11037=51...(11) HB3 TRP 16 - HH2 TRP 16 far 0 100 0 - 6.3-7.3 HA LYS 84 - HH2 TRP 16 far 0 85 0 - 7.6-9.8 HA LYS 98 - HH2 TRP 16 far 0 75 0 - 8.4-11.0 HA ALA 73 - HH2 TRP 16 far 0 75 0 - 9.9-11.9 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 = 0.88: QD1 LEU 83 + HH2 TRP 16 OK 77 77 100 100 1.9-2.5 2.1/11199=97, 11198=77...(12) QD1 ILE 90 + HH2 TRP 16 OK 47 79 85 70 2.4-9.0 10686/2.5=51...(5) QD2 LEU 12 - HH2 TRP 16 far 0 100 0 - 8.5-10.3 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 = 0.89: H ASN 20 + HG LEU 17 OK 89 100 90 99 4.8-6.2 8115/3.0=87, 8541/3.0=73...(5) HE3 TRP 80 - HG LEU 17 far 0 96 0 - 8.7-11.8 HZ PHE 10 - HG13 ILE 11 far 0 49 0 - 9.1-9.6 QE PHE 104 - HG LEU 17 far 0 100 0 - 9.3-11.0 HZ3 TRP 42 - HG LEU 17 far 0 93 0 - 9.8-16.7 Violated in 14 structures by 0.24 A. Peak 10300 from cnoeabs.peaks (7.29, 0.84, 25.77 ppm; 4.66 A): 1 out of 10 assignments used, quality = 0.95: H ASN 20 + QD1 LEU 17 OK 95 96 100 99 3.2-4.8 8115/3.1=71, 6237/3.1=61...(12) HE3 TRP 80 - QD1 LEU 17 far 0 100 0 - 7.0-9.5 H ASN 20 - HG LEU 15 far 0 95 0 - 7.1-11.2 HH2 TRP 42 - QD1 LEU 17 far 0 93 0 - 7.2-13.2 QE PHE 104 - HG LEU 15 far 0 95 0 - 7.6-9.9 QE PHE 104 - QD1 LEU 17 far 0 96 0 - 8.1-10.2 HE22 GLN 81 - QD1 LEU 17 far 0 61 0 - 9.6-14.9 HE3 TRP 80 - HG LEU 15 far 0 99 0 - 9.8-14.3 HH2 TRP 42 - HG LEU 15 far 0 92 0 - 9.9-18.2 QE PHE 79 - QD1 LEU 17 far 0 99 0 - 10.0-12.9 Violated in 1 structures by 0.01 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 3.2-3.7 8525=92, 7268/7279=74...(11) H LYS 13 - QG2 VAL 102 far 0 84 0 - 5.8-6.8 H SER 105 - QD2 LEU 17 far 0 97 0 - 7.3-14.8 H TRP 80 - QG2 VAL 102 far 0 55 0 - 7.3-8.4 H SER 105 - QG2 VAL 102 far 0 78 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 10302 from cnoeabs.peaks (4.69, 5.05, 52.91 ppm; 3.86 A): 0 out of 6 assignments used, quality = 0.00: HA TRP 16 - HA LEU 17 lone 16 93 100 17 4.4-4.4 210/3.0=8, 10988/8873=7 HA LEU 36 - HA GLN 27 far 0 43 0 - 5.4-6.6 HA ASN 108 - HA LEU 17 far 0 100 0 - 6.8-26.2 HA LEU 12 - HA GLN 27 far 0 55 0 - 7.7-8.0 HA ILE 90 - HA LEU 17 far 0 99 0 - 9.3-12.5 HA SER 105 - HA LEU 17 far 0 91 0 - 9.8-17.7 Violated in 20 structures by 0.39 A. Peak 10303 from cnoeabs.peaks (0.49, 0.84, 22.53 ppm; 3.26 A): 1 out of 5 assignments used, quality = 0.77: QG2 VAL 14 + QG2 VAL 102 OK 77 79 100 98 2.5-3.6 8095/2.1=69, 8812=40...(17) HG3 LYS 98 - QG2 VAL 102 far 0 78 0 - 4.7-8.1 QD2 LEU 51 - QG2 VAL 102 far 0 80 0 - 5.8-7.0 HG12 ILE 77 - QG2 VAL 102 far 0 80 0 - 7.0-8.3 QG2 VAL 14 - QD2 LEU 17 far 0 98 0 - 8.6-9.5 Violated in 9 structures by 0.07 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 3.4-4.1 3.5=100 HE22 GLN 19 + HG3 GLN 19 OK 75 75 100 100 3.7-4.1 3.5=100 HZ3 TRP 48 - HG3 GLN 49 far 0 50 0 - 5.5-7.9 QE PHE 41 - HG2 GLN 19 far 0 65 0 - 6.1-9.9 QE PHE 41 - HG3 GLN 19 far 0 42 0 - 6.3-10.7 QD PHE 41 - HG3 GLN 19 far 0 51 0 - 7.5-11.3 QD PHE 41 - HG2 GLN 19 far 0 77 0 - 7.6-10.7 H LEU 17 - HG2 GLN 19 far 0 99 0 - 7.9-9.4 H LEU 17 - HG3 GLN 19 far 0 73 0 - 8.0-10.2 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 6 assignments used, quality = 1.00: QG2 ILE 23 + HA ALA 22 OK 100 100 100 100 3.4-3.7 8911=100, 6285/6281=74...(9) QD1 LEU 17 + HA ALA 22 OK 54 75 95 76 4.5-6.0 8126/2.1=41...(6) HG LEU 15 - HA ALA 22 far 0 65 0 - 6.2-8.3 QD2 LEU 17 - HA ALA 22 far 0 61 0 - 6.7-8.2 QD1 LEU 109 - HA ALA 22 far 0 65 0 - 7.0-21.4 QG2 VAL 102 - HA ALA 22 far 0 70 0 - 9.4-10.6 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 3.5-4.0 8910=94, 635/6281=82...(9) HB3 LEU 15 + HA ALA 22 OK 90 100 90 100 4.5-6.4 8128/2.1=98, ~8127=81...(13) Violated in 0 structures by 0.00 A. Peak 10309 from cnoeabs.peaks (0.83, 4.45, 58.32 ppm; 4.01 A): 1 out of 20 assignments used, quality = 0.75: QD1 LEU 17 + HA VAL 21 OK 75 100 100 75 2.8-4.1 8126/10310=48...(5) QD2 LEU 17 - HA VAL 21 poor 20 99 20 - 4.6-5.6 QG2 VAL 6 - HA SER 9 far 7 68 10 - 4.3-6.7 HG LEU 15 - HA VAL 21 far 5 100 5 - 4.5-7.4 QD1 LEU 109 - HA SER 107 far 5 46 10 - 4.5-7.7 QG2 ILE 23 - HA VAL 21 far 0 75 0 - 5.1-5.6 QG1 VAL 6 - HA SER 9 far 0 66 0 - 5.4-9.1 HG LEU 15 - HA SER 107 far 0 46 0 - 5.7-21.3 QD2 LEU 17 - HA SER 107 far 0 46 0 - 6.5-21.9 QG2 ILE 11 - HA SER 9 far 0 60 0 - 6.8-7.4 QD1 LEU 17 - HA SER 107 far 0 47 0 - 7.2-21.8 QD1 LEU 109 - HA VAL 21 far 0 100 0 - 7.3-20.8 QG1 VAL 103 - HA SER 107 far 0 24 0 - 7.8-12.4 QG2 VAL 25 - HA SER 9 far 0 63 0 - 8.6-8.8 QD1 LEU 12 - HA VAL 21 far 0 98 0 - 9.2-10.0 QG1 VAL 103 - HA SER 9 far 0 36 0 - 9.4-12.9 HB2 LYS 84 - HA VAL 21 far 0 100 0 - 9.6-13.1 QD1 LEU 51 - HA SER 9 far 0 54 0 - 9.6-13.1 QD1 LEU 51 - HA VAL 21 far 0 88 0 - 9.6-12.9 QG2 VAL 102 - HA VAL 21 far 0 100 0 - 9.9-11.2 Violated in 1 structures by 0.00 A. Peak 10310 from cnoeabs.peaks (4.47, 0.13, 21.17 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.86: HA VAL 21 + QB ALA 22 OK 86 88 100 98 3.8-4.0 576/2.9=66, 5.0=59...(7) HA SER 107 - QB ALA 22 far 0 98 0 - 8.9-20.3 HA GLN 19 - QB ALA 22 far 0 82 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10311 from cnoeabs.peaks (1.87, 0.75, 13.70 ppm; 3.66 A): 0 out of 10 assignments used, quality = 0.00: HB VAL 103 - QD1 ILE 11 far 14 95 15 - 4.1-7.2 HB VAL 76 - QD1 ILE 23 far 0 84 0 - 4.7-5.8 HB3 LEU 12 - QD1 ILE 23 far 0 99 0 - 6.5-7.1 HB3 LEU 12 - QD1 ILE 11 far 0 93 0 - 6.5-6.6 HG3 PRO 35 - QD1 ILE 11 far 0 71 0 - 7.6-10.0 HB3 ARG 44 - QD1 ILE 23 far 0 98 0 - 8.3-11.0 HB VAL 103 - QD1 ILE 23 far 0 100 0 - 8.8-11.6 HG3 GLU 56 - QD1 ILE 23 far 0 87 0 - 9.8-12.3 HB2 GLU 110 - QD1 ILE 11 far 0 85 0 - 9.9-21.7 HB2 GLU 56 - QD1 ILE 23 far 0 59 0 - 10.0-11.5 Violated in 20 structures by 0.75 A. Peak 10312 from cnoeabs.peaks (0.98, 0.20, 23.38 ppm; 4.56 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 25 + QB ALA 24 OK 99 100 100 100 4.9-4.9 4.0/6304=67, 678/4.4=65...(14) QG2 THR 37 + QB ALA 24 OK 91 94 100 97 4.3-5.1 8266/6304=68...(8) HB2 LEU 15 - QB ALA 24 lone 11 90 65 19 5.1-6.3 11191/10747=16, 344/8957=2 QG1 VAL 14 - QB ALA 24 far 0 75 0 - 5.6-6.5 QG1 VAL 76 - QB ALA 24 far 0 61 0 - 6.9-7.4 QG2 THR 33 - QB ALA 24 far 0 61 0 - 7.8-8.9 HG3 LYS 52 - QB ALA 24 far 0 59 0 - 9.5-12.1 HG13 ILE 28 - QB ALA 24 far 0 85 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10313 from cnoeabs.peaks (1.14, 0.20, 23.38 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 13 + QB ALA 24 OK 99 100 100 100 2.5-4.8 3.9/8802=55, 3.0/8797=51...(17) HG2 LYS 13 + QB ALA 24 OK 99 100 100 100 2.9-4.6 3.9/8802=55, 3.0/8797=51...(17) HB2 LEU 51 - QB ALA 24 poor 14 61 40 56 4.8-7.3 ~10422=17, 3.1/8149=13...(7) HG LEU 51 - QB ALA 24 far 8 75 10 - 5.0-7.5 HB2 LEU 12 - QB ALA 24 far 0 59 0 - 6.1-6.5 HB VAL 14 - QB ALA 24 far 0 93 0 - 6.4-7.0 QD1 LEU 36 - QB ALA 24 far 0 99 0 - 7.1-7.7 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 3.6-4.1 6295/3.0=67, 4.0/8956=52...(18) HB VAL 25 + HA ALA 24 OK 99 100 100 99 4.1-4.2 6306/6303=81, 10062=54...(13) HB3 LEU 36 - HA ALA 24 far 0 73 0 - 6.7-7.6 HG LEU 55 - HA ALA 24 far 0 79 0 - 7.5-8.3 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 3 assignments used, quality = 1.00: HE3 LYS 13 + QB ALA 24 OK 100 100 100 100 4.0-4.6 8807=100, 1.8/8802=96...(10) HB3 TYR 39 + QB ALA 24 OK 82 82 100 100 2.8-4.6 3.0/9199=90, 2.5/8147=83...(7) HB2 ASP 53 - QB ALA 24 far 0 100 0 - 9.9-11.4 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 3.2-5.8 8802=100, 1.8/8807=93...(9) HB3 ASP 53 - QB ALA 24 far 0 79 0 - 9.7-11.2 Violated in 8 structures by 0.12 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 4.6-4.7 ~6303=40, ~6304=40...(15) H LEU 15 - HA VAL 25 far 0 100 0 - 9.2-9.9 H SER 105 - HA VAL 25 far 0 75 0 - 9.5-14.7 Violated in 20 structures by 0.12 A. Peak 10320 from cnoeabs.peaks (0.78, 1.71, 35.27 ppm; 3.49 A): 3 out of 9 assignments used, quality = 0.96: QD2 LEU 36 + HB VAL 25 OK 85 99 90 96 3.3-4.4 8247/2.1=42, ~8944=36...(17) QG2 VAL 69 + HB VAL 25 OK 50 100 70 71 3.8-4.6 9402/2.1=21, 9402/668=12...(12) QG2 ILE 90 + HB3 LYS 88 OK 48 93 60 86 2.8-6.5 10570/10565=52...(9) QD1 ILE 23 - HB VAL 25 far 0 85 0 - 5.8-6.6 HB3 LEU 55 - HB VAL 25 far 0 99 0 - 6.4-7.2 QD1 ILE 11 - HB VAL 25 far 0 98 0 - 7.5-8.1 QG2 ILE 23 - HB VAL 25 far 0 87 0 - 7.5-7.9 HG2 LYS 52 - HB VAL 25 far 0 97 0 - 8.4-9.7 QD1 ILE 67 - HB VAL 25 far 0 90 0 - 9.4-10.5 Violated in 4 structures by 0.01 A. Peak 10321 from cnoeabs.peaks (1.42, 0.85, 24.01 ppm; 3.36 A): 1 out of 17 assignments used, quality = 0.71: HG LEU 70 + QD1 LEU 51 OK 71 82 90 97 3.3-7.2 11286=47, ~9410=38...(14) HG LEU 70 - QG2 VAL 25 poor 15 100 30 51 4.2-5.5 2.1/8468=30...(6) QB ALA 47 - QD1 LEU 51 far 8 82 10 - 3.4-6.5 HB3 LYS 52 - QD1 LEU 51 far 0 63 0 - 4.5-7.1 HG LEU 70 - QD1 LEU 12 far 0 98 0 - 5.0-6.4 QB ALA 47 - QD1 LEU 12 far 0 98 0 - 5.1-5.8 HG13 ILE 11 - QG2 VAL 25 far 0 100 0 - 5.7-6.4 HB2 LEU 36 - QG2 VAL 25 far 0 63 0 - 5.8-6.8 QB ALA 47 - QG2 VAL 25 far 0 100 0 - 6.2-7.1 HB2 LEU 36 - QD1 LEU 51 far 0 46 0 - 6.3-8.7 HB3 LYS 52 - QG2 VAL 25 far 0 84 0 - 6.6-8.3 QB ALA 57 - QD1 LEU 51 far 0 71 0 - 6.7-8.3 HG13 ILE 11 - QD1 LEU 12 far 0 99 0 - 7.3-7.9 HB3 LYS 52 - QD1 LEU 12 far 0 81 0 - 7.3-9.6 HG13 ILE 11 - QD1 LEU 51 far 0 83 0 - 7.7-10.4 HB2 LEU 36 - QD1 LEU 12 far 0 61 0 - 8.4-9.4 QB ALA 57 - QG2 VAL 25 far 0 92 0 - 8.4-9.2 Violated in 19 structures by 0.65 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 + HB3 ASP 26 OK 87 100 100 88 3.6-5.3 10941/3.0=75, ~11276=37 HA GLN 27 + HB2 ASP 26 OK 86 88 100 98 4.5-5.4 ~6322=40, ~687=39...(12) HA GLN 27 + HB3 ASP 26 OK 81 87 95 98 4.3-5.7 2.9/6323=51, ~6322=40...(12) HA PRO 35 + HB2 ASP 26 OK 48 100 55 88 4.3-6.0 10941/3.0=75, ~11276=37 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 99 100 100 4.0-4.8 2.2/9015=86, 5.6/8045=40...(15) HH2 TRP 60 + HA GLN 27 OK 94 100 100 94 4.2-5.1 9587/9158=45...(11) HZ3 TRP 60 + HA GLN 27 OK 23 61 60 63 4.8-5.8 10812/5.8=16...(9) 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 1 assignment used, quality = 0.97: QG2 THR 8 + HG2 GLN 27 OK 97 97 100 100 2.2-3.6 8032=97, 8693/1.8=84...(15) 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 = 0.94: HB THR 33 + QD1 ILE 28 OK 94 99 95 100 4.5-5.8 2.1/9104=100, 9103=99...(14) HA3 GLY 30 - QD1 ILE 28 far 0 91 0 - 6.4-7.4 Violated in 16 structures by 0.32 A. Peak 10330 from cnoeabs.peaks (3.65, 4.25, 61.29 ppm; 4.63 A): 2 out of 7 assignments used, quality = 0.99: HB2 SER 9 + HA ILE 28 OK 95 100 95 100 4.6-6.4 9049/3.0=77, 8036/3.0=42...(18) HB3 SER 34 + HA ILE 28 OK 82 100 85 97 4.2-5.8 6430/9023=70...(5) HB3 SER 9 - HA ILE 28 poor 20 100 20 - 4.7-6.5 HD3 PRO 100 - HA VAL 102 far 0 70 0 - 7.0-7.5 HA2 GLY 30 - HA ILE 28 far 0 71 0 - 7.5-8.1 HA2 GLY 97 - HA VAL 102 far 0 70 0 - 8.6-10.8 HB3 PHE 79 - HA VAL 102 far 0 68 0 - 9.8-11.4 Violated in 1 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 3.6-4.2 9111=100, 2.1/8221=98...(15) HA3 GLY 30 - HA ILE 28 far 0 85 0 - 7.1-7.6 HA LEU 70 - HA VAL 102 far 0 81 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 10336 from cnoeabs.peaks (8.02, 0.78, 17.00 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.95: H GLY 32 + QG2 ILE 28 OK 95 98 100 96 2.7-4.7 10813/6369=90...(5) H LYS 88 - QG2 ILE 90 far 4 76 5 - 5.1-8.7 H GLN 50 - QG2 ILE 23 far 0 59 0 - 7.5-8.6 HD22 ASN 68 - QG2 ILE 28 far 0 91 0 - 8.0-9.3 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...(13) Violated in 12 structures by 0.10 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 2.6-4.2 8186/2.1=91...(8) Violated in 0 structures by 0.00 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 2.9-3.7 8179=93, 6369/8181=74...(18) QD1 ILE 11 + HA THR 33 OK 92 96 100 97 3.5-4.6 11213=42, 8213/936=37...(11) QG1 VAL 29 + HA THR 33 OK 46 77 60 99 4.3-5.5 2.1/8186=71, 4.0/8181=52...(9) QD2 LEU 109 - HA THR 33 far 0 81 0 - 7.7-26.8 QD2 LEU 36 - HA THR 33 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 10350 from cnoeabs.peaks (0.72, 3.65, 64.80 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HB3 SER 34 OK 100 100 100 100 1.9-2.6 8188=88, 8187/1.8=59...(21) QG1 VAL 29 - HB3 SER 34 far 12 79 15 - 3.6-4.9 QD2 LEU 109 - HB3 SER 34 far 0 75 0 - 7.1-27.7 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 2 assignments used, quality = 0.73: HG2 GLN 27 + QD2 LEU 36 OK 73 73 100 100 4.1-5.4 8254/2.1=90, ~9164=58...(18) HG2 PRO 35 - QD2 LEU 36 far 0 88 0 - 8.6-8.8 Violated in 16 structures by 0.22 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 3.7-4.6 9598=96, 2.8/8239=89...(16) Violated in 4 structures by 0.02 A. Peak 10353 from cnoeabs.peaks (7.12, 4.52, 58.40 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 40 + HA TYR 39 OK 99 99 100 99 3.9-4.6 10771=87, 6488/6480=87...(6) HZ PHE 40 - HA TYR 39 far 8 81 10 - 5.6-6.5 HD2 HIS 59 - HA SER 4 far 0 42 0 - 8.1-25.6 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 99 3.5-4.3 8562/6480=81...(4) H LYS 13 - HA TYR 39 far 0 65 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 10365 from cnoeabs.peaks (2.94, 2.68, 40.80 ppm; 2.40 A): 1 out of 7 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 - 5.1-8.8 HD3 ARG 66 - HB3 ASP 65 far 0 25 0 - 6.0-8.5 HB3 HIS 111 - HB2 PHE 40 far 0 86 0 - 6.9-31.7 HD3 ARG 44 - HB2 PHE 40 far 0 63 0 - 7.5-12.0 HD2 ARG 44 - HB2 PHE 40 far 0 65 0 - 8.3-11.8 HB2 TRP 60 - HB3 ASP 65 far 0 34 0 - 9.8-10.5 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 2.7-3.0 3.0=100 HA ASN 78 - HB2 ASP 82 far 0 65 0 - 4.8-7.7 HA VAL 21 - HB2 PHE 40 far 0 61 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 10368 from cnoeabs.peaks (4.42, 2.94, 40.80 ppm; 2.98 A): 1 out of 7 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 far 0 69 0 - 4.5-5.8 HA VAL 103 - HB3 PHE 104 far 0 70 0 - 4.5-5.6 HA ASN 78 - HB3 ASP 82 far 0 65 0 - 4.8-7.6 HA GLU 101 - HB3 PHE 104 far 0 94 0 - 7.1-12.3 HA GLU 101 - HB2 PHE 104 far 0 93 0 - 8.8-11.3 HA VAL 21 - HB3 PHE 104 far 0 68 0 - 9.2-15.0 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 - 6.5-10.7 HB2 ASN 87 - HB3 ASP 82 far 0 98 0 - 9.4-11.5 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 3 assignments used, quality = 0.80: HA PHE 79 + HB3 ASP 82 OK 80 93 100 86 2.0-4.4 10371/1.8=70...(8) HA TRP 16 - HB3 PHE 104 far 0 91 0 - 5.0-11.7 HA TRP 16 - HB2 PHE 104 far 0 90 0 - 6.7-11.3 Violated in 3 structures by 0.06 A. Peak 10371 from cnoeabs.peaks (4.73, 2.68, 40.80 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.86: HA PHE 79 + HB2 ASP 82 OK 86 100 100 87 2.5-3.8 10370/1.8=70...(7) Violated in 0 structures by 0.00 A. Peak 10372 from cnoeabs.peaks (7.66, 2.68, 40.80 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.88: H LYS 84 + HB2 ASP 82 OK 68 100 80 85 4.6-5.3 10560/10374=52...(9) QD PHE 79 + HB2 ASP 82 OK 64 81 95 83 3.2-4.9 3.7/10371=51...(10) H LEU 51 - HB2 PHE 40 far 0 49 0 - 4.8-5.7 H VAL 69 - HB3 ASP 65 far 0 34 0 - 6.4-7.2 H GLU 54 - HB2 PHE 40 far 0 74 0 - 8.5-9.3 HE3 TRP 16 - HB2 ASP 82 far 0 90 0 - 9.7-11.1 Violated in 4 structures by 0.06 A. Peak 10373 from cnoeabs.peaks (7.27, 2.94, 40.80 ppm; 4.51 A): 2 out of 14 assignments used, quality = 0.98: HE22 GLN 86 + HB3 ASP 82 OK 96 100 100 96 2.1-5.2 10032/1.8=75, ~10033=60...(5) QE PHE 79 + HB3 ASP 82 OK 37 59 80 78 4.6-5.9 5.6/10370=40, ~10372=29...(8) H PHE 99 - HB3 PHE 104 far 5 92 5 - 4.3-9.6 H PHE 99 - HB2 PHE 104 far 5 91 5 - 4.8-8.9 QD PHE 99 - HB3 PHE 104 far 3 61 5 - 5.2-8.6 QD PHE 99 - HB2 PHE 104 far 0 60 0 - 5.6-8.7 HZ PHE 79 - HB3 ASP 82 far 0 94 0 - 6.0-7.8 HE3 TRP 80 - HB3 ASP 82 far 0 70 0 - 6.7-8.5 QE PHE 79 - HB3 PHE 104 far 0 51 0 - 7.4-11.4 QE PHE 79 - HB2 PHE 104 far 0 51 0 - 8.0-11.8 QD PHE 99 - HB3 ASP 82 far 0 70 0 - 8.8-10.7 HH2 TRP 42 - HB3 ASP 82 far 0 99 0 - 9.0-15.9 HZ PHE 79 - HB3 PHE 104 far 0 85 0 - 9.4-14.1 HZ PHE 79 - HB2 PHE 104 far 0 84 0 - 9.9-14.5 Violated in 2 structures by 0.01 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 2.3-3.5 10376/1.8=68, 4.3=56...(13) HZ2 TRP 42 - HB2 PHE 40 far 0 85 0 - 8.0-11.5 HZ2 TRP 42 - HB2 ASP 82 far 0 99 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 10375 from cnoeabs.peaks (8.45, 2.68, 40.80 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.98: * H ASP 82 + HB2 ASP 82 OK 98 99 100 99 2.1-3.2 10363=85, 10378/1.8=70...(9) H TRP 48 - HB2 PHE 40 far 0 49 0 - 5.0-5.9 H ASN 78 - HB2 ASP 82 far 0 100 0 - 6.3-8.7 H ALA 22 - HB2 PHE 40 far 0 87 0 - 7.4-8.6 H LEU 55 - HB3 ASP 65 far 0 45 0 - 9.2-10.6 H HIS 7 - HB3 ASP 65 far 0 35 0 - 9.5-12.5 Violated in 8 structures by 0.01 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 2.7-3.7 10374/1.8=77, 4.3=63...(9) H GLN 86 - HB3 ASP 82 far 0 61 0 - 4.6-6.8 H ALA 95 - HB2 PHE 104 far 0 87 0 - 5.2-9.0 H ALA 95 - HB3 PHE 104 far 0 88 0 - 5.5-8.9 HZ2 TRP 42 - HB3 ASP 82 far 0 98 0 - 7.9-17.7 H GLU 75 - HB3 ASP 82 far 0 99 0 - 9.8-12.7 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 11 assignments used, quality = 0.97: HE22 GLN 96 + HB2 PHE 104 OK 82 91 95 94 2.0-5.8 10959/2.5=46...(11) QD PHE 79 + HB3 ASP 82 OK 58 63 100 91 3.2-5.0 3.7/10370=59...(10) HE22 GLN 96 + HB3 PHE 104 OK 45 92 55 89 3.7-7.1 10959/2.5=46...(8) H LYS 84 + HB3 ASP 82 OK 40 99 45 89 4.7-5.4 10560/10376=57...(6) HE3 TRP 16 - HB3 PHE 104 poor 13 66 20 - 4.8-10.6 HE3 TRP 16 - HB2 PHE 104 far 0 66 0 - 6.2-11.6 H GLU 94 - HB2 PHE 104 far 0 93 0 - 6.5-10.8 H GLU 94 - HB3 PHE 104 far 0 94 0 - 7.0-11.0 QD PHE 79 - HB3 PHE 104 far 0 55 0 - 8.3-11.4 QD PHE 79 - HB2 PHE 104 far 0 55 0 - 8.9-11.8 HE3 TRP 16 - HB3 ASP 82 far 0 75 0 - 9.9-11.4 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 4 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...(7) H ASN 78 - HB3 ASP 82 far 0 100 0 - 6.1-8.9 H ALA 22 - HB3 PHE 104 far 0 94 0 - 8.2-14.0 H ALA 22 - HB2 PHE 104 far 0 94 0 - 9.9-14.2 Violated in 3 structures by 0.01 A. Peak 10379 from cnoeabs.peaks (7.26, 2.68, 40.80 ppm; 4.21 A): 2 out of 9 assignments used, quality = 0.98: HE22 GLN 86 + HB2 ASP 82 OK 97 99 100 97 1.9-4.6 10032=71, 1.7/10033=69...(5) QE PHE 10 + HB3 ASP 65 OK 41 42 100 97 3.1-3.7 8383/8373=40...(12) HZ PHE 79 - HB2 ASP 82 far 10 97 10 - 4.9-7.6 HH2 TRP 42 - HB2 PHE 40 far 0 83 0 - 6.7-11.9 HE3 TRP 80 - HB2 ASP 82 far 0 61 0 - 6.7-8.3 HE3 TRP 60 - HB3 ASP 65 far 0 23 0 - 6.8-7.7 HH2 TRP 60 - HB3 ASP 65 far 0 45 0 - 7.6-9.4 QD PHE 99 - HB2 ASP 82 far 0 61 0 - 9.0-10.9 HE3 TRP 48 - HB2 PHE 40 far 0 85 0 - 9.5-10.0 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 12 82 15 - 3.8-5.9 Violated in 20 structures by 1.44 A. Peak 10382 from cnoeabs.peaks (2.94, 4.42, 57.20 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASP 82 + HA ASP 82 OK 98 100 100 98 2.6-3.0 10368=91, 10378/3.0=44...(6) HB3 ASN 78 - HA ASP 82 far 0 63 0 - 6.8-9.1 Violated in 4 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 2.7-3.0 3.0=100 HE2 LYS 84 - HA ASP 82 far 0 98 0 - 6.0-9.0 HB2 ASN 87 - HA ASP 82 far 0 99 0 - 8.9-10.1 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 = 0.78: HG3 GLN 86 + HA ASP 82 OK 62 79 100 79 3.4-4.3 10644/10389=27...(7) HG3 GLN 81 + HA ASP 82 OK 41 91 55 82 3.7-6.2 ~10393=35, 10629/3.0=32...(9) HE3 LYS 98 - HA ASP 82 far 0 77 0 - 9.2-11.9 HE2 LYS 98 - HA ASP 82 far 0 71 0 - 9.3-11.9 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 1.9-5.0 10014=92, 1.7/10389=89...(8) HZ3 TRP 80 - HA ASP 82 far 0 91 0 - 7.7-9.2 Violated in 2 structures by 0.06 A. Peak 10388 from cnoeabs.peaks (7.53, 4.42, 57.20 ppm; 4.05 A): 2 out of 5 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 36 79 90 51 3.7-5.2 4.6/10391=39, 5.0/10384=20 HZ2 TRP 42 - HA ASP 82 far 0 90 0 - 7.7-16.5 HD21 ASN 78 - HA ASP 82 far 0 71 0 - 8.8-10.7 HD22 ASN 87 - HA ASP 82 far 0 94 0 - 9.9-11.4 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 = 0.88: * HD22 ASN 85 + HA ASP 82 OK 88 95 100 93 2.0-4.1 10015=70, 1.7/10386=61...(7) Violated in 1 structures by 0.02 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 - 8.1-9.4 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 2 assignments used, quality = 0.72: * H ASN 85 + HA ASP 82 OK 72 98 100 74 3.1-3.8 5.6/10389=36...(6) H ILE 90 - HA ASP 82 far 0 71 0 - 8.9-11.4 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 = 1.00: HB THR 37 + QE PHE 40 OK 100 100 100 100 2.8-3.7 2.1/10400=81...(16) HA PHE 41 - QE PHE 40 far 0 80 0 - 8.0-8.2 HA ASN 71 - QE PHE 99 far 0 79 0 - 8.7-10.4 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 2.0-3.2 1445/8156=77...(23) HB2 SER 38 + QE PHE 40 OK 84 88 100 95 3.2-4.1 8271=53, 3.9/10881=37...(11) HA ALA 95 + QE PHE 99 OK 24 79 40 77 3.4-6.3 ~10856=40...(7) HB3 TRP 80 - QE PHE 99 far 4 80 5 - 5.0-8.0 HA GLN 49 - QE PHE 40 far 0 99 0 - 7.1-7.8 HA ARG 66 - QE PHE 40 far 0 99 0 - 9.2-10.3 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 2.9-3.7 10764/2.2=69...(17) HG2 GLU 75 + QE PHE 99 OK 27 50 60 90 4.7-6.2 1.8/9945=49, 3.0/2301=24...(9) HB2 GLN 81 - QE PHE 99 far 0 73 0 - 8.4-10.5 HB2 GLU 101 - QE PHE 99 far 0 75 0 - 8.6-9.2 HB2 PRO 100 - QE PHE 99 far 0 56 0 - 8.6-9.0 HB2 ASP 26 - QE PHE 40 far 0 93 0 - 9.2-10.5 HB3 ASP 26 - QE PHE 40 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 10398 from cnoeabs.peaks (2.26, 7.07, 130.15 ppm; 4.59 A): 3 out of 13 assignments used, quality = 1.00: HG3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.9-4.8 1.8/9946=72...(16) HB2 GLU 75 + QE PHE 99 OK 79 80 100 98 2.3-4.3 3.0/9945=39...(16) HB3 GLU 75 + QE PHE 99 OK 78 80 100 98 2.1-3.6 3.0/9945=39...(15) HB3 GLN 72 - QE PHE 99 far 0 76 0 - 5.7-8.0 HG3 GLU 101 - QE PHE 99 far 0 71 0 - 6.2-7.0 HG2 GLN 72 - QE PHE 99 far 0 56 0 - 7.6-10.2 HG2 GLU 101 - QE PHE 99 far 0 72 0 - 7.7-8.5 HB3 GLN 49 - QE PHE 40 far 0 97 0 - 8.1-9.0 HG2 GLN 96 - QE PHE 99 far 0 81 0 - 8.3-11.7 HG2 GLN 49 - QE PHE 40 far 0 69 0 - 8.5-9.7 HG3 GLU 94 - QE PHE 99 far 0 78 0 - 9.1-12.0 HG2 GLN 72 - QE PHE 40 far 0 77 0 - 9.7-11.7 HB3 GLN 72 - QE PHE 40 far 0 97 0 - 9.8-13.2 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 5 assignments used, quality = 1.00: HB2 LEU 51 + QE PHE 40 OK 100 100 100 100 2.0-4.9 3.1/8156=92, 9219/2.2=83...(23) HG LEU 51 + QE PHE 40 OK 100 100 100 100 3.2-5.1 2.1/8156=98, ~9220=71...(24) HD3 LYS 98 + QE PHE 99 OK 79 79 100 100 2.9-5.0 10148/2.2=75, ~10731=46...(26) HB VAL 14 - QE PHE 99 far 7 72 10 - 5.5-7.9 HG3 ARG 66 - QE PHE 40 far 0 82 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 10400 from cnoeabs.peaks (0.99, 7.07, 130.15 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.99: QG2 THR 37 + QE PHE 40 OK 99 99 100 100 3.1-4.1 2.1/10395=65, 8265=51...(21) QG1 VAL 14 - QE PHE 99 poor 12 42 30 - 3.9-6.2 QG1 VAL 25 - QE PHE 40 far 0 98 0 - 5.1-5.8 QG2 THR 74 - QE PHE 99 far 0 63 0 - 6.3-7.7 QG1 VAL 14 - QE PHE 40 far 0 59 0 - 8.5-10.0 HB2 LEU 15 - QE PHE 40 far 0 77 0 - 9.2-10.7 Violated in 1 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 3.9-5.1 8307/3.0=74, 9214/3.0=66...(12) Violated in 12 structures by 0.20 A. Peak 10402 from cnoeabs.peaks (0.85, 7.07, 130.15 ppm; 3.81 A): 4 out of 13 assignments used, quality = 1.00: QD1 LEU 51 + QE PHE 40 OK 100 100 100 100 1.9-3.5 8156=97, 9220/2.2=70...(28) QG2 VAL 102 + QE PHE 99 OK 73 76 100 95 3.7-4.6 10216/4.5=41...(13) HD2 LYS 98 + QE PHE 99 OK 69 75 95 97 2.5-4.9 ~10148=35, 10161/2.2=32...(24) QG2 VAL 25 + QE PHE 40 OK 52 100 85 61 4.0-5.0 ~9218=12, 10768/2.2=10...(14) QD1 LEU 12 - QE PHE 40 far 0 100 0 - 5.0-6.0 QD1 LEU 12 - QE PHE 99 far 0 80 0 - 7.5-8.4 QD1 LEU 109 - QE PHE 40 far 0 98 0 - 8.1-20.4 QG1 VAL 103 - QE PHE 99 far 0 71 0 - 8.6-10.3 QG1 VAL 103 - QE PHE 40 far 0 93 0 - 8.9-11.0 QG2 ILE 11 - QE PHE 99 far 0 81 0 - 9.6-11.4 QG2 VAL 102 - QE PHE 40 far 0 97 0 - 9.7-10.9 QG2 ILE 11 - QE PHE 40 far 0 100 0 - 9.8-10.6 QD1 LEU 17 - QE PHE 40 far 0 95 0 - 9.9-10.9 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 7 assignments used, quality = 0.78: HG LEU 83 + HB2 ASP 82 OK 61 65 100 93 3.4-4.7 2.1/10404=55, ~10247=48...(9) QB ALA 64 + HB3 ASP 65 OK 43 43 100 99 4.2-4.5 6844/6847=66, 9691=58...(8) HB2 LYS 88 - HB2 ASP 82 far 0 100 0 - 5.2-7.4 HD3 LYS 84 - HB2 ASP 82 far 0 96 0 - 5.9-10.4 HG3 LYS 84 - HB2 ASP 82 far 0 98 0 - 5.9-9.4 HD3 LYS 58 - HB3 ASP 65 far 0 33 0 - 8.3-10.7 HB3 LYS 52 - HB2 PHE 40 far 0 86 0 - 9.6-11.7 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 4 assignments used, quality = 1.00: QD2 LEU 83 + HB2 ASP 82 OK 100 100 100 100 2.6-4.4 10247/1.8=78...(13) QD1 LEU 83 + HB2 ASP 82 OK 23 59 40 97 4.8-5.9 2.1/10577=55, ~10247=51...(10) QD1 ILE 77 - HB2 PHE 40 far 0 72 0 - 5.3-6.8 QD1 ILE 77 - HB2 ASP 82 far 0 88 0 - 9.5-11.3 Violated in 4 structures by 0.01 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 4.7-5.6 6503/2.2=97, 6502/4.4=74...(5) H TRP 42 + QE PHE 41 OK 84 90 100 93 4.7-5.6 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): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QE PHE 41 OK 99 99 100 100 1.9-2.9 10938/2.2=82...(16) QD2 LEU 17 + QE PHE 41 OK 96 96 100 100 3.0-4.5 2.1/11146=67, 10830=65...(16) QD1 LEU 109 - QE PHE 41 far 15 97 15 - 3.2-22.0 HG LEU 15 - QE PHE 41 far 10 97 10 - 4.3-7.1 QG2 ILE 23 - QE PHE 41 far 0 85 0 - 6.5-8.4 QD1 LEU 51 - QE PHE 41 far 0 78 0 - 9.1-12.5 QD1 LEU 12 - QE PHE 41 far 0 94 0 - 9.7-11.4 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: QD1 LEU 15 + QE PHE 41 OK 100 100 100 100 3.1-5.3 8821/2.2=88, 8102=70...(12) QB ALA 22 + QE PHE 41 OK 99 99 100 100 2.6-4.1 11151=99, 8135/2.2=97...(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 = 0.86: HA ASP 46 + HZ3 TRP 42 OK 86 97 90 99 2.9-6.8 9262/2.5=86...(6) HA ASN 20 - HZ3 TRP 42 far 0 65 0 - 8.5-11.2 Violated in 6 structures by 0.18 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 2.6-5.8 3.6/9263=94, 9262=82...(8) HA ASN 20 - HE3 TRP 42 far 0 100 0 - 8.2-9.6 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 2.1-2.6 2.5=100 HD2 PRO 43 + HA TRP 42 OK 96 97 100 99 4.4-4.7 4.6=95, ~1203=31...(6) 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 2.7-4.4 6581/6592=72...(10) HA ALA 24 - HG2 GLN 50 far 0 81 0 - 6.6-10.0 HA SER 38 - HG2 GLN 50 far 0 96 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 10415 from cnoeabs.peaks (4.22, 2.04, 34.36 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 47 + HG3 GLN 50 OK 98 98 100 100 2.0-5.3 10414/1.8=85...(10) HA ALA 24 - HG3 GLN 50 far 0 63 0 - 7.6-9.8 HA SER 38 - HG3 GLN 50 far 0 87 0 - 9.8-11.7 Violated in 4 structures by 0.04 A. Peak 10417 from cnoeabs.peaks (7.11, 1.10, 40.21 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 40 + HB2 LEU 51 OK 94 94 100 100 2.4-5.1 9219=93, 9220/3.1=75...(32) HZ PHE 40 + HB2 LEU 51 OK 80 94 85 100 3.8-6.6 3.8/9219=59, ~8156=52...(26) HH2 TRP 48 - HB2 LEU 51 far 0 75 0 - 7.9-10.6 Violated in 1 structures by 0.01 A. Peak 10418 from cnoeabs.peaks (7.10, 1.48, 40.21 ppm; 5.40 A): 3 out of 4 assignments used, quality = 0.99: QD PHE 40 + HB3 LEU 51 OK 88 88 100 100 2.5-5.9 9219/1.8=89...(29) HZ PHE 40 + HB3 LEU 51 OK 88 98 90 100 3.4-7.0 ~8156=69, ~8157=53...(23) QE PHE 40 + HB3 LEU 51 OK 63 63 100 100 2.0-5.1 ~9219=75, 8157/1485=67...(22) HH2 TRP 48 - HB3 LEU 51 far 0 84 0 - 7.3-10.2 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 5.3-7.0 ~8156=88, ~8157=68...(20) QE PHE 40 + HG LEU 51 OK 79 79 100 100 3.2-5.1 ~9220=81, 8157/2.1=75...(24) QD PHE 40 + HG LEU 51 OK 72 75 95 100 4.3-6.8 ~8156=88, 9220/2.1=79...(27) HH2 TRP 48 - HG LEU 51 far 0 94 0 - 7.2-10.7 HE22 GLN 72 - HG LEU 51 far 0 70 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (8.42, 3.47, 57.31 ppm; 4.27 A): 3 out of 7 assignments used, quality = 0.97: H LEU 55 + HA LEU 51 OK 84 85 100 98 4.0-4.8 6689/6677=60...(10) H ASP 53 + HA LEU 51 OK 68 71 100 95 4.1-5.0 6660/3.6=49...(9) H ASP 53 + HA GLN 49 OK 43 44 100 98 3.8-4.4 4.7/1516=39, 4.8/9421=39...(14) H TRP 48 - HA GLN 49 far 0 72 0 - 5.3-5.5 H TRP 48 - HA LEU 51 far 0 100 0 - 6.9-7.6 H LEU 55 - HA GLN 49 far 0 55 0 - 7.8-8.4 H ALA 73 - HA LEU 51 far 0 63 0 - 9.2-10.4 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 = 1.00: H ALA 73 + QD2 LEU 51 OK 96 96 100 100 3.9-4.6 9901=91, 2.9/8495=89...(10) H TRP 48 + QD2 LEU 51 OK 89 95 95 99 4.6-5.9 3.0/9405=72...(12) H ASP 53 - QD2 LEU 51 far 0 98 0 - 5.8-6.5 H VAL 103 - QD2 LEU 51 far 0 88 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 10422 from cnoeabs.peaks (8.89, 0.48, 25.53 ppm; 4.98 A): 2 out of 3 assignments used, quality = 0.87: H ALA 24 + QD2 LEU 51 OK 74 77 100 96 3.5-4.8 6295/8932=51...(14) H LYS 13 + QD2 LEU 51 OK 51 63 100 80 4.6-5.7 8805/10911=42...(7) H LEU 15 - QD2 LEU 51 far 0 100 0 - 7.7-9.0 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 3.0-4.2 8478/8495=91...(11) 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 1 assignment used, quality = 1.00: HA ALA 73 + QD2 LEU 51 OK 100 100 100 100 4.2-5.2 2.1/8495=100...(6) 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 2.3-3.4 8466=97, 2231/9410=78...(11) Violated in 0 structures by 0.00 A. Peak 10426 from cnoeabs.peaks (3.93, 0.86, 23.70 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 70 + QD1 LEU 51 OK 95 95 100 100 3.9-5.7 10425/2.1=100, 9822=70...(6) HA LEU 70 + QD1 LEU 12 OK 85 86 100 99 3.5-4.3 7023/8487=87...(8) HA LEU 70 + QG2 VAL 25 OK 55 74 100 74 4.1-5.0 4.0/8468=39...(5) HA ILE 61 - QD1 LEU 51 far 0 75 0 - 8.5-12.5 HA ILE 61 - QG2 VAL 25 far 0 55 0 - 8.7-9.7 HB THR 33 - QG2 VAL 25 far 0 73 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 10427 from cnoeabs.peaks (0.99, 3.47, 57.31 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 37 + HA LEU 51 OK 99 99 100 100 3.2-3.8 9185=94, 9192/1448=56...(12) QG1 VAL 25 - HA LEU 51 far 15 98 15 - 5.1-6.0 QG2 THR 37 - HA GLN 49 far 0 70 0 - 8.5-9.0 QG2 THR 74 - HA GLN 49 far 0 54 0 - 8.8-10.1 QG1 VAL 25 - HA GLN 49 far 0 67 0 - 9.6-10.3 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 2.7-4.5 9410/2.1=87, 9409/2.1=62...(20) QD2 LEU 70 + QG2 VAL 25 OK 71 79 100 90 3.4-4.4 8468=41, 9410/1480=26...(14) QD2 LEU 70 + QD1 LEU 12 OK 68 91 95 79 4.1-4.9 9902/8487=33...(8) Violated in 0 structures by 0.00 A. Peak 10429 from cnoeabs.peaks (0.44, 1.11, 26.59 ppm; 3.40 A): 4 out of 4 assignments used, quality = 0.99: QD1 LEU 70 + HG LEU 51 OK 79 90 90 98 3.5-6.9 2.1/9409=50, ~9410=39...(14) QD1 LEU 55 + HG LEU 51 OK 73 98 85 88 3.3-4.5 ~8071=24, 8471/2.1=21...(16) QD2 LEU 51 + HG LEU 51 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 LYS 52 + HG LEU 51 OK 32 79 65 63 3.2-7.5 8332/9409=21...(10) Violated in 0 structures by 0.00 A. Peak 10430 from cnoeabs.peaks (0.42, 0.47, 31.50 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HB2 LYS 52 OK 100 100 100 100 2.0-4.6 10431/1.8=80...(26) QD1 LEU 55 - HB2 LYS 52 far 5 99 5 - 5.1-6.6 Violated in 2 structures by 0.02 A. Peak 10431 from cnoeabs.peaks (0.42, 1.40, 31.50 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HB3 LYS 52 OK 100 100 100 100 1.9-4.6 10430/1.8=72...(27) QD1 LEU 55 - HB3 LYS 52 far 5 98 5 - 4.6-6.5 Violated in 3 structures by 0.05 A. Peak 10432 from cnoeabs.peaks (0.41, 0.79, 23.91 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.29: QD1 LEU 70 + HG2 LYS 52 OK 29 96 30 100 1.9-4.9 10433/1.8=67...(20) QD1 LEU 55 - HG2 LYS 52 far 0 85 0 - 4.8-7.1 Violated in 16 structures by 0.85 A. Peak 10433 from cnoeabs.peaks (0.41, 0.94, 23.91 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 70 + HG3 LYS 52 OK 96 96 100 100 2.0-4.3 10432/1.8=79...(21) QD1 LEU 55 - HG3 LYS 52 far 0 85 0 - 4.8-7.0 Violated in 16 structures by 0.21 A. Peak 10434 from cnoeabs.peaks (0.41, 1.24, 30.05 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.34: QD1 LEU 70 + HD2 LYS 52 OK 34 98 35 100 3.5-5.4 8333/1.8=74...(22) QD1 LEU 55 - HD2 LYS 52 far 0 91 0 - 6.7-8.6 Violated in 18 structures by 0.85 A. Peak 10435 from cnoeabs.peaks (6.75, 2.80, 41.80 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 49 + HE3 LYS 52 OK 100 100 100 100 3.6-4.8 8318/3.0=78, 9441/1.8=76...(10) HE21 GLN 89 - HE3 LYS 84 far 10 97 10 - 4.3-16.1 HE21 GLN 86 - HE3 LYS 84 far 0 96 0 - 8.5-12.8 Violated in 6 structures by 0.04 A. Peak 10436 from cnoeabs.peaks (2.03, 2.48, 39.72 ppm; 4.16 A): 1 out of 4 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 19 96 20 - 4.8-7.3 HB2 GLN 49 - HB2 ASP 53 far 7 73 10 - 4.8-7.2 HG3 GLN 50 - HB3 TYR 39 far 0 72 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 10437 from cnoeabs.peaks (2.02, 2.56, 39.72 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.29: HG3 GLN 50 + HB3 ASP 53 OK 29 93 50 63 4.9-7.5 3.9/1400=63 HB2 GLN 49 - HB3 ASP 53 far 10 65 15 - 5.4-7.6 Violated in 19 structures by 1.17 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: HB ILE 61 + HB3 LEU 55 OK 99 99 100 100 3.6-5.2 2.1/1677=42, ~8351=41...(27) HG2 ARG 66 + HB3 LEU 55 OK 94 99 95 100 4.2-5.9 2.8/9714=44, 2.8/9717=38...(40) HG2 LYS 58 + HB3 LEU 55 OK 30 100 30 99 4.4-7.2 9563/3.0=71, ~9564=52...(25) HD2 LYS 52 - HB3 LEU 55 far 0 59 0 - 8.0-10.5 HG12 ILE 67 - HB3 LEU 55 far 0 68 0 - 8.8-10.3 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 3.5-6.0 2.8/2081=41, 3.8/2023=41...(43) HB ILE 61 + HB2 LEU 55 OK 99 99 100 100 3.7-5.5 ~8351=52, ~8380=50...(27) HG2 LYS 58 + HB2 LEU 55 OK 50 100 50 100 5.1-7.5 9563/3.0=82, ~9564=62...(25) HD2 LYS 52 - HB2 LEU 55 far 0 59 0 - 7.9-10.6 HG12 ILE 67 - HB2 LEU 55 far 0 68 0 - 8.4-10.1 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 8 assignments used, quality = 1.00: HB2 ARG 66 + HA GLU 56 OK 99 100 100 99 4.8-5.6 3.4/9525=76, 3.4/9526=74...(10) HB2 LEU 55 + HA GLU 56 OK 97 97 100 100 4.0-4.8 3.0/9527=83, ~6719=46...(15) HD2 LYS 58 + HA GLU 56 OK 40 75 70 76 5.1-8.4 6751/9560=53...(6) HB3 LYS 58 + HA GLU 56 OK 38 63 70 86 5.1-7.2 3.7/9560=70, 9538/3.6=35...(5) QB ALA 62 - HA GLU 56 far 0 97 0 - 7.6-8.7 HG13 ILE 67 - HA GLU 56 far 0 99 0 - 7.7-9.8 HG LEU 36 - HA GLU 56 far 0 87 0 - 9.0-9.8 HB2 LEU 70 - HA GLU 56 far 0 96 0 - 10.0-11.3 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 2 assignments used, quality = 1.00: QD1 LEU 36 + HD3 LYS 58 OK 100 100 100 100 2.0-2.9 10873=99, 10871/1.8=86...(25) HG3 ARG 66 - HD3 LYS 58 far 0 92 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 10442 from cnoeabs.peaks (1.14, 1.47, 23.86 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HG3 LYS 58 OK 100 100 100 100 2.3-3.7 10873/3.0=81...(17) HG3 ARG 66 - HG3 LYS 58 far 0 98 0 - 7.5-12.2 HG LEU 51 - HG3 LYS 58 far 0 71 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 10443 from cnoeabs.peaks (6.98, 4.21, 57.89 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.97: H ILE 61 + HA HIS 59 OK 97 98 100 99 3.4-4.0 9628=95, 6790/3.6=67...(5) H LYS 58 - HA HIS 59 far 0 84 0 - 5.2-5.5 H ALA 57 - HA HIS 59 far 0 100 0 - 7.0-7.2 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 = 1.00: H ILE 61 + HB2 HIS 59 OK 93 99 100 94 5.2-5.7 10443/3.0=79...(3) H ILE 61 + HB3 HIS 59 OK 93 99 100 94 5.2-5.8 10443/3.0=79...(3) H LYS 58 - HB3 HIS 59 far 0 77 0 - 6.1-7.6 H LYS 58 - HB2 HIS 59 far 0 77 0 - 6.2-7.5 H ALA 57 - HB3 HIS 59 far 0 100 0 - 7.7-9.5 H ALA 57 - HB2 HIS 59 far 0 100 0 - 7.8-9.3 Violated in 4 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 - 7.9-8.9 QE PHE 10 - HB2 HIS 59 far 0 85 0 - 9.5-10.7 QE PHE 10 - HB3 HIS 59 far 0 85 0 - 9.6-10.8 Violated in 20 structures by 2.38 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 - 7.6-9.8 HZ2 TRP 80 - HA GLN 89 far 0 51 0 - 7.7-12.5 Violated in 20 structures by 4.67 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 3.2-3.8 9601=100, 9598/8251=88...(21) 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 3.4-4.1 6868=75, 6875/1964=68...(16) H GLU 56 - HA GLU 63 far 0 94 0 - 7.6-9.0 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 = 0.99: H ALA 64 + QB ALA 62 OK 99 99 100 100 3.1-3.3 8410=94, 6836/8392=55...(10) Violated in 20 structures by 0.25 A. Peak 10462 from cnoeabs.peaks (0.67, 1.94, 29.37 ppm; 4.27 A): 2 out of 5 assignments used, quality = 0.97: 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 50 53 95 100 1.9-5.5 10115/3.0=72...(22) QG2 VAL 21 - HG13 ILE 90 far 0 81 0 - 7.0-12.0 QD1 ILE 28 - HB3 GLU 101 far 0 99 0 - 8.4-10.1 QG2 VAL 21 - HB2 GLU 94 far 0 43 0 - 9.8-12.3 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 = 0.97: HD22 ASN 68 + HA ASP 65 OK 94 100 100 94 2.7-3.4 3.5/2010=39, 9775/4.6=38...(8) HD22 ASN 68 + HA ASN 68 OK 40 40 100 100 4.3-4.4 4.4=93, 6914/3.0=66...(11) 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 7 assignments used, quality = 0.97: H VAL 69 + HA ASP 65 OK 93 95 100 98 4.1-5.1 6920=57, 6932/9800=56...(10) HE21 GLN 19 + HA ASP 18 OK 39 61 90 70 3.4-7.2 8856/4.7=29...(6) H VAL 69 + HA ASN 68 OK 35 35 100 100 3.6-3.6 3.6=100 HE3 TRP 16 - HA ASP 18 far 9 91 10 - 5.3-8.6 HD21 ASN 20 - HA ASP 18 far 0 67 0 - 6.4-9.0 H LYS 84 - HA ASP 18 far 0 95 0 - 8.6-11.8 QD PHE 79 - HA ASP 18 far 0 85 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10465 from cnoeabs.peaks (4.53, 1.38, 18.12 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.92: HA ASP 65 + QB ALA 64 OK 92 92 100 100 3.7-4.0 4.6=92, 3.0/6844=91...(12) HA ASN 68 - QB ALA 64 far 0 94 0 - 5.5-6.0 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 3 assignments used, quality = 0.70: QD PHE 10 + HA ASP 65 OK 70 81 100 87 3.5-4.2 10728/3.0=41...(9) QD PHE 10 - HA ASN 68 far 0 27 0 - 8.0-8.9 HE21 GLN 81 - HA ASP 18 far 0 93 0 - 9.4-14.4 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 = 0.99: QD2 LEU 70 + QD1 ILE 67 OK 99 99 100 100 3.8-5.1 2.1/8429=98, 3.1/8432=87...(9) Violated in 5 structures by 0.03 A. Peak 10469 from cnoeabs.peaks (2.06, 0.80, 12.36 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: HB2 GLU 63 - QD1 ILE 67 far 10 63 15 - 4.6-5.2 Violated in 20 structures by 1.06 A. Peak 10470 from cnoeabs.peaks (7.82, 1.25, 28.69 ppm; 5.24 A): 2 out of 2 assignments used, quality = 0.98: H ARG 66 + HG12 ILE 67 OK 96 96 100 100 5.5-5.8 9737/1.8=93...(10) HD22 ASN 71 + HG12 ILE 67 OK 50 84 60 100 5.5-6.7 8475/2112=79, ~8437=72...(9) Violated in 7 structures by 0.02 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 4.1-4.5 6941/3.6=81...(10) H PHE 10 - HA ASP 65 poor 9 39 80 29 4.7-5.8 8708/9801=19, 6075/2144=11 H LEU 70 - HA ASP 65 far 0 39 0 - 6.6-7.4 H PHE 10 - HA ASN 68 far 0 99 0 - 8.4-9.9 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 3.3-3.9 8451/2.1=87, 2241=36...(18) QD1 LEU 55 - HB2 GLN 27 far 0 80 0 - 5.4-6.9 QD1 LEU 70 - HB VAL 69 far 0 100 0 - 5.4-6.2 QD1 LEU 55 - HB3 GLN 27 far 0 79 0 - 6.5-7.5 Violated in 8 structures by 0.03 A. Peak 10473 from cnoeabs.peaks (1.17, 0.78, 22.09 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.86: HB2 LEU 12 + QG2 VAL 69 OK 73 98 75 100 4.1-5.5 11219/2.1=81, 10842=78...(13) HG3 ARG 66 + QG2 VAL 69 OK 46 63 85 85 3.2-5.1 3.8/8455=53...(12) QD1 LEU 36 - QG2 VAL 69 far 0 93 0 - 6.2-6.9 HD3 LYS 52 - QG2 VAL 69 far 0 99 0 - 6.8-7.7 HG2 LYS 13 - QG2 VAL 69 far 0 92 0 - 7.7-10.4 HG3 LYS 13 - QG2 VAL 69 far 0 92 0 - 8.2-10.2 Violated in 9 structures by 0.10 A. Peak 10474 from cnoeabs.peaks (1.10, 0.78, 22.09 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 51 + QG2 VAL 69 OK 96 97 100 99 3.1-4.2 2.1/11169=93...(14) HG3 ARG 66 + QG2 VAL 69 OK 50 68 85 87 3.2-5.1 3.8/8455=53...(12) HB2 LEU 51 - QG2 VAL 69 far 10 100 10 - 4.2-5.9 QG2 THR 8 - QG2 VAL 69 far 0 98 0 - 7.4-8.6 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 7 assignments used, quality = 1.00: HZ2 TRP 48 + QD1 LEU 70 OK 100 100 100 100 2.8-3.8 9330=80, 9840/2.1=66...(21) HZ PHE 10 - QD1 LEU 55 far 13 84 15 - 4.6-6.4 HE3 TRP 60 - QD1 LEU 55 far 0 80 0 - 7.2-8.6 HZ2 TRP 48 - QD1 LEU 55 far 0 84 0 - 7.3-8.2 HZ PHE 10 - QD1 LEU 70 far 0 100 0 - 8.8-10.5 HE22 GLN 50 - QD1 LEU 55 far 0 46 0 - 9.2-12.6 HH2 TRP 42 - QD1 LEU 70 far 0 63 0 - 9.8-12.9 Violated in 0 structures by 0.00 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 3.2-4.7 2.5/10480=74...(17) QD PHE 10 + QD1 LEU 55 OK 55 57 100 95 2.9-4.7 ~11255=51, 2.5/9419=30...(18) HD21 ASN 68 - QD1 LEU 55 far 0 74 0 - 5.2-6.2 QE PHE 40 - QD1 LEU 55 far 0 83 0 - 5.5-6.6 HZ PHE 40 - QD1 LEU 55 far 0 77 0 - 6.3-7.7 QD PHE 10 - QD1 LEU 70 far 0 75 0 - 7.3-8.7 HE22 GLN 72 - QD1 LEU 55 far 0 80 0 - 7.4-10.2 QE PHE 40 - QD1 LEU 70 far 0 99 0 - 7.4-8.9 HD21 ASN 68 - QD1 LEU 70 far 0 93 0 - 7.5-7.8 HE22 GLN 72 - QD1 LEU 70 far 0 98 0 - 7.9-9.8 HH2 TRP 48 - QD1 LEU 55 far 0 85 0 - 8.0-9.3 HZ PHE 40 - QD1 LEU 70 far 0 96 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 10482 from cnoeabs.peaks (8.09, 0.42, 25.38 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: H LYS 52 + QD1 LEU 70 OK 100 100 100 100 3.9-4.9 8327/2.1=89...(15) H LYS 52 - QD1 LEU 55 poor 17 85 20 - 4.6-5.8 H THR 8 - QD1 LEU 55 far 0 68 0 - 9.1-11.2 Violated in 11 structures by 0.09 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 93 100 95 97 4.9-5.4 6941/6951=82...(7) H VAL 69 + QD1 LEU 55 OK 85 85 100 100 4.1-4.7 2188/8451=92...(10) H LEU 51 - QD1 LEU 55 far 0 81 0 - 5.9-7.2 H LEU 51 - QD1 LEU 70 far 0 98 0 - 6.0-6.7 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 3 assignments used, quality = 0.99: QB ALA 73 + QD2 LEU 70 OK 95 96 100 99 3.1-3.9 8496=63, 8495/9410=50...(14) HB3 LEU 51 + QD2 LEU 70 OK 75 84 90 99 2.0-4.3 3.1/9410=51...(17) HG LEU 12 - QD2 LEU 70 far 0 94 0 - 7.0-7.9 Violated in 4 structures by 0.02 A. Peak 10485 from cnoeabs.peaks (1.71, -0.14, 20.06 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.80: HG LEU 55 + QD2 LEU 70 OK 68 75 100 90 3.5-4.6 ~8350=35, 2.1/8566=33...(12) HB VAL 25 + QD2 LEU 70 OK 37 100 45 83 5.3-6.0 2.1/8468=43, 668/8468=23...(8) HB3 ARG 66 - QD2 LEU 70 far 5 100 5 - 5.4-6.4 HG12 ILE 23 - QD2 LEU 70 far 0 99 0 - 6.0-7.4 HB3 LEU 36 - QD2 LEU 70 far 0 70 0 - 8.1-9.4 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 4.6-5.2 9857/3.6=66...(10) HB3 LEU 51 - HA ASN 71 far 0 75 0 - 8.8-11.1 HG LEU 12 - HA ASN 71 far 0 98 0 - 9.5-10.1 Violated in 20 structures by 0.48 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 98 4.7-5.1 7058/2254=73...(6) HD21 ASN 78 - HA ASN 71 far 0 96 0 - 7.2-8.3 Violated in 20 structures by 0.30 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 3.5-3.9 7047/2254=64, 7040=56...(8) H ASN 78 - HA ASN 71 far 0 73 0 - 8.5-9.4 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 = 0.90: H ALA 73 + HA ASN 71 OK 90 90 100 100 4.1-4.6 7003/3.6=73...(10) H ILE 77 - HA ASN 71 far 0 98 0 - 8.1-8.8 Violated in 0 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 = 0.23: H GLU 101 + HB3 GLN 72 OK 23 96 50 48 4.4-7.3 8525/9863=29...(6) H GLU 101 - HB2 GLU 75 far 0 81 0 - 6.7-8.5 H LYS 13 - HB3 GLN 72 far 0 97 0 - 6.8-9.6 H GLU 101 - HB3 GLU 75 far 0 81 0 - 7.2-9.4 Violated in 19 structures by 0.91 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 4.7-4.8 9878/8078=89...(23) 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...(9) HA GLN 72 + QB ALA 73 OK 71 71 100 100 5.0-5.0 3.6/2328=76, 2.9/9857=72...(19) HA VAL 102 - QB ALA 73 far 0 75 0 - 6.3-7.3 HA ALA 47 - QB ALA 73 far 0 95 0 - 6.3-7.1 Violated in 8 structures by 0.01 A. Peak 10495 from cnoeabs.peaks (0.76, 3.81, 55.20 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HA ALA 73 OK 100 100 100 100 3.5-4.5 8919=99, 646/8912=76...(12) QG2 VAL 69 - HA ALA 73 far 0 93 0 - 6.4-7.6 HG2 LYS 52 - HA ALA 73 far 0 71 0 - 9.8-12.3 Violated in 4 structures by 0.05 A. Peak 10496 from cnoeabs.peaks (6.74, 4.05, 59.39 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: HD22 ASN 78 + HA GLU 75 OK 100 100 100 100 1.9-4.9 8482/9938=83...(10) HD1 TRP 48 - HA GLU 75 far 0 61 0 - 7.6-8.4 HE21 GLN 86 - HA GLU 75 far 0 91 0 - 9.6-12.6 Violated in 4 structures by 0.02 A. Peak 10497 from cnoeabs.peaks (8.16, 4.05, 59.39 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.98: H PHE 79 + HA GLU 75 OK 98 100 100 98 4.0-4.4 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 3.6-3.6 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 11 assignments used, quality = 1.00: QE PHE 99 + HB2 GLU 75 OK 91 98 100 94 2.3-4.3 9945/3.0=39, 10851=27...(16) QE PHE 99 + HB3 GLU 75 OK 91 98 100 93 2.1-3.6 9945/3.0=39, 10851=27...(15) HE22 GLN 72 + HB3 GLN 72 OK 65 69 95 99 1.8-4.6 7019/3.0=54, 7016/1.8=53...(13) HE22 GLN 72 - HB2 GLU 75 far 0 85 0 - 5.1-8.5 QE PHE 99 - HB3 GLN 72 far 0 83 0 - 5.7-8.0 HD21 ASN 68 - HB3 GLN 72 far 0 77 0 - 6.0-7.0 HE22 GLN 72 - HB3 GLU 75 far 0 85 0 - 6.3-9.8 HE21 GLN 81 - HB2 GLN 19 far 0 77 0 - 8.7-14.8 QD PHE 10 - HB3 GLN 72 far 0 86 0 - 9.4-11.3 HE21 GLN 81 - HB2 GLN 86 far 0 82 0 - 9.5-12.2 QE PHE 40 - HB3 GLN 72 far 0 61 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 10500 from cnoeabs.peaks (8.48, 2.59, 36.10 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.99: H THR 74 + HG3 GLU 75 OK 99 100 100 99 3.9-5.6 7049/2383=85...(6) H ASN 78 - HG3 GLU 75 far 0 87 0 - 6.1-6.4 Violated in 16 structures by 0.30 A. Peak 10501 from cnoeabs.peaks (2.27, 0.29, 21.33 ppm; 3.65 A): 2 out of 11 assignments used, quality = 1.00: HB2 GLU 75 + QG2 VAL 76 OK 96 100 100 96 2.9-3.4 9963/2.1=48...(14) HB3 GLU 75 + QG2 VAL 76 OK 89 100 95 94 4.1-4.5 ~9963=41, 4.0/11257=38...(11) HB3 GLN 72 - QG2 VAL 76 poor 20 98 20 - 4.0-5.3 HG2 GLN 72 - QG2 VAL 76 far 4 79 5 - 4.5-7.3 HG3 GLU 54 - QD2 LEU 55 far 0 63 0 - 4.8-5.7 HG3 GLU 101 - QG2 VAL 76 far 0 94 0 - 5.5-7.0 HG2 GLU 101 - QG2 VAL 76 far 0 95 0 - 6.8-8.1 HG2 GLN 96 - QG2 VAL 76 far 0 100 0 - 7.5-10.4 HG2 GLN 72 - QD2 LEU 55 far 0 43 0 - 8.2-9.2 HB3 GLN 72 - QD2 LEU 55 far 0 58 0 - 9.2-11.2 HB3 GLN 49 - QD2 LEU 55 far 0 57 0 - 9.8-10.7 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 11 assignments used, quality = 1.00: QD PHE 99 + QG2 VAL 76 OK 99 100 100 99 1.9-2.7 10168=58, 3.8/10984=36...(24) QE PHE 104 + QG2 VAL 76 OK 95 100 100 95 2.7-4.2 2.2/10504=54...(16) QE PHE 79 - QG2 VAL 76 far 0 100 0 - 4.9-6.3 HZ PHE 10 - QD2 LEU 55 far 0 57 0 - 4.9-6.0 HH2 TRP 42 - QG2 VAL 76 far 0 79 0 - 6.3-11.9 HE3 TRP 60 - QD2 LEU 55 far 0 62 0 - 6.7-7.8 HZ3 TRP 42 - QG2 VAL 76 far 0 75 0 - 7.9-12.0 HE3 TRP 80 - QG2 VAL 76 far 0 100 0 - 7.9-9.2 HZ2 TRP 48 - QD2 LEU 55 far 0 57 0 - 9.4-10.2 HE22 GLN 86 - QG2 VAL 76 far 0 71 0 - 9.8-11.3 HE3 TRP 48 - QD2 LEU 55 far 0 38 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10503 from cnoeabs.peaks (7.03, 0.29, 21.33 ppm; 3.75 A): 2 out of 9 assignments used, quality = 0.95: QE PHE 99 + QG2 VAL 76 OK 89 90 100 100 2.0-3.1 2.2/10984=62...(22) QD PHE 10 + QD2 LEU 55 OK 54 56 100 97 2.9-3.8 2.2/11255=69...(17) QE PHE 40 - QD2 LEU 55 far 2 30 5 - 4.5-5.8 H LYS 58 - QD2 LEU 55 far 0 56 0 - 4.8-5.2 HE22 GLN 72 - QG2 VAL 76 far 0 70 0 - 5.1-7.7 HD21 ASN 68 - QD2 LEU 55 far 0 44 0 - 6.5-8.0 HD21 ASN 68 - QG2 VAL 76 far 0 81 0 - 9.2-10.3 HE22 GLN 72 - QD2 LEU 55 far 0 37 0 - 9.4-12.0 QE PHE 40 - QG2 VAL 76 far 0 59 0 - 9.4-10.9 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 = 0.98: HZ PHE 104 + QG2 VAL 76 OK 98 99 100 99 2.5-4.0 9918/2.1=68...(13) H TRP 60 - QD2 LEU 55 far 0 58 0 - 7.2-7.8 H ASP 65 - QD2 LEU 55 far 0 57 0 - 7.3-8.5 HD1 TRP 42 - QG2 VAL 76 far 0 59 0 - 8.5-12.3 Violated in 1 structures by 0.00 A. Peak 10505 from cnoeabs.peaks (8.14, 0.29, 21.33 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.86: H PHE 79 + QG2 VAL 76 OK 86 91 100 95 4.9-5.4 7135/2393=69...(5) H LEU 70 - QD2 LEU 55 far 0 35 0 - 6.3-7.0 H PHE 10 - QD2 LEU 55 far 0 35 0 - 7.2-8.1 H LEU 70 - QG2 VAL 76 far 0 68 0 - 8.5-9.6 HE3 TRP 42 - QG2 VAL 76 far 0 85 0 - 8.7-11.4 Violated in 20 structures by 0.51 A. Peak 10506 from cnoeabs.peaks (2.17, 7.31, 131.10 ppm; 5.45 A): 4 out of 10 assignments used, quality = 0.98: HB VAL 102 + QE PHE 104 OK 78 78 100 100 2.0-3.5 ~11147=73, ~10828=61...(16) HG12 ILE 90 + QE PHE 79 OK 62 73 85 100 3.0-8.6 2.1/10685=99, 9484=40...(7) HG3 GLN 96 + QE PHE 104 OK 60 60 100 100 3.7-4.6 10965=66, 10964/2.2=60...(11) HB3 GLU 94 + QE PHE 79 OK 28 95 60 49 4.5-8.7 3562/10685=30...(5) HG2 GLU 94 - QE PHE 79 far 5 91 5 - 6.2-9.3 HG12 ILE 90 - QE PHE 104 far 3 62 5 - 5.3-11.1 HB3 GLU 94 - QE PHE 104 far 0 83 0 - 7.1-10.0 HB VAL 102 - QE PHE 79 far 0 90 0 - 7.5-9.3 HG3 GLN 96 - QE PHE 79 far 0 71 0 - 7.7-11.6 HG2 GLU 94 - QE PHE 104 far 0 79 0 - 8.6-10.3 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 10 assignments used, quality = 0.99: QG1 VAL 76 + QE PHE 104 OK 88 88 100 100 2.3-4.0 9918/2.2=81, ~10504=57...(16) QG1 VAL 14 + QE PHE 104 OK 81 81 100 99 1.9-3.4 11228=66, 11227/2.2=54...(16) QG1 VAL 76 + QE PHE 79 OK 49 98 55 91 4.5-6.6 ~9920=40, ~11256=39...(10) QG2 VAL 103 + QE PHE 104 OK 21 58 45 81 4.5-6.1 ~10729=36, 2.1/10508=18...(10) QG1 VAL 14 - QE PHE 79 far 0 93 0 - 5.5-7.8 HB2 LEU 15 - QE PHE 104 far 0 69 0 - 7.3-8.4 QG2 THR 74 - QE PHE 79 far 0 71 0 - 9.3-10.5 QG1 VAL 69 - QE PHE 104 far 0 53 0 - 9.5-11.4 QG2 THR 74 - QE PHE 104 far 0 60 0 - 9.7-11.3 QG2 VAL 103 - QE PHE 79 far 0 69 0 - 9.9-12.5 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 = 0.97: QG2 VAL 102 + QE PHE 104 OK 89 89 100 100 2.7-4.5 11147/2.2=84, ~10828=46...(17) HD2 LYS 98 + QE PHE 79 OK 70 94 85 88 3.8-6.7 ~10700=35, 1.8/10148=20...(14) QG1 VAL 103 + QE PHE 104 OK 21 78 30 91 5.1-6.2 ~10729=39, 10233/5.6=38...(12) HD2 LYS 98 - QE PHE 104 far 8 82 10 - 5.5-7.7 QD1 LEU 12 - QE PHE 104 far 0 92 0 - 6.7-7.5 QG2 VAL 102 - QE PHE 79 far 0 99 0 - 6.9-8.3 QG2 ILE 11 - QE PHE 104 far 0 92 0 - 7.1-8.6 HG LEU 15 - QE PHE 104 far 0 90 0 - 7.6-9.9 QD1 LEU 17 - QE PHE 104 far 0 87 0 - 8.1-10.2 QG2 VAL 25 - QE PHE 104 far 0 92 0 - 8.8-9.9 HB2 LYS 84 - QE PHE 79 far 0 98 0 - 8.8-11.0 QD2 LEU 17 - QE PHE 104 far 0 91 0 - 9.4-10.7 QD1 LEU 109 - QE PHE 104 far 0 90 0 - 9.6-15.7 QD1 LEU 17 - QE PHE 79 far 0 98 0 - 10.0-12.9 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 4 assignments used, quality = 0.87: QD1 ILE 90 + QE PHE 79 OK 82 97 85 99 2.0-7.8 10685=96, 2.1/9484=27...(9) QD2 LEU 12 + QE PHE 104 OK 28 81 45 77 4.6-5.8 8504/10502=35...(6) QD1 ILE 90 - QE PHE 104 poor 17 86 20 - 4.8-9.5 QD2 LEU 12 - QE PHE 79 far 0 93 0 - 8.4-9.9 Violated in 3 structures by 0.13 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 2.1-3.1 2.1/10584=88...(15) QD1 LEU 83 + QE PHE 79 OK 75 75 100 100 2.0-3.6 10584=67, ~10839=53...(13) QD1 LEU 83 - QE PHE 104 far 10 64 15 - 5.4-8.1 QD2 LEU 83 - QE PHE 104 far 0 90 0 - 6.6-9.4 QD1 ILE 77 - QE PHE 104 far 0 85 0 - 7.6-8.9 QD1 ILE 77 - QE PHE 79 far 0 96 0 - 9.4-10.4 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 = 1.00: QB ALA 95 + QE PHE 79 OK 99 100 100 99 2.4-5.4 10124/10685=84...(7) QB ALA 95 + QE PHE 104 OK 90 91 100 99 2.1-4.7 10131/2.2=90...(8) HB VAL 21 - QE PHE 104 far 0 90 0 - 7.0-9.8 HB VAL 21 - QE PHE 79 far 0 99 0 - 7.0-10.3 Violated in 0 structures by 0.00 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 2.0-5.2 3.0/8114=86...(9) HA ASP 46 - HZ2 TRP 80 far 0 77 0 - 9.5-14.5 Violated in 1 structures by 0.01 A. Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.33 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.54: HA GLN 19 + HZ2 TRP 80 OK 54 100 80 68 2.7-8.7 3.6/8114=65, 9425/11007=8 HA GLN 89 - HZ2 TRP 80 far 0 99 0 - 7.7-12.5 Violated in 8 structures by 0.72 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 95 100 95 100 2.7-8.9 11129=100, 1.8/9247=90...(10) HA GLN 81 + HH2 TRP 80 OK 92 100 100 92 4.6-5.8 10661/2.4=73...(6) Violated in 1 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 = 0.94: HE3 LYS 84 + HZ2 TRP 80 OK 92 97 95 100 3.5-7.1 11007=87, 1.8/10517=70...(10) HG2 GLN 81 + HZ2 TRP 80 OK 26 100 35 75 5.9-9.1 10650/4.3=44...(5) HB2 ASP 18 - HZ2 TRP 80 far 6 61 10 - 6.6-11.7 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 72 79 100 91 2.8-3.8 10021=51, 4.0/10025=36...(9) HD22 ASN 87 - HA LEU 83 far 0 94 0 - 7.4-8.6 H ALA 95 - HA LEU 83 far 0 100 0 - 9.4-12.9 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 3 assignments used, quality = 1.00: HB2 GLN 86 + HA LEU 83 OK 98 98 100 100 2.0-5.2 1.8/10025=74...(18) HG2 GLN 86 + HA LEU 83 OK 89 99 90 100 4.0-5.7 3.0/10025=61...(15) HG2 GLN 89 - HA LEU 83 far 8 75 10 - 4.5-7.9 Violated in 1 structures by 0.02 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 HD3 LYS 88 + HA LEU 83 OK 53 67 80 98 2.7-5.6 3.7/10063=42...(18) HD2 LYS 88 + HA LEU 83 OK 36 67 55 97 3.2-5.8 3.7/10063=42...(18) HB3 LYS 84 - HA LEU 83 far 0 61 0 - 5.5-6.1 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 3.3-3.5 3.7=100 HG3 LYS 88 + HA LEU 83 OK 69 77 90 99 2.0-4.7 3.0/10063=47...(25) HG3 LYS 84 - HA LEU 83 far 0 87 0 - 5.1-7.7 HD3 LYS 84 - HA LEU 83 far 0 92 0 - 5.1-9.0 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 = 0.99: HB2 LEU 83 + HA LEU 83 OK 98 98 100 100 2.3-3.0 3.0=100 HG2 LYS 88 + HA LEU 83 OK 39 79 50 99 2.9-5.8 3.0/10063=54...(23) HG2 LYS 84 - HA LEU 83 far 0 92 0 - 5.4-7.8 HD2 LYS 84 - HA LEU 83 far 0 85 0 - 5.7-8.3 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 1.9-2.3 10579=99, 10589/3.0=42...(27) QD1 LEU 83 + HA LEU 83 OK 57 59 100 96 3.7-3.9 2.1/10579=69, 3.8=49...(15) Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (3.68, 1.35, 26.27 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HG LEU 83 OK 100 100 100 100 3.3-3.5 3.7=100 HB3 PHE 79 - HG LEU 83 far 0 97 0 - 5.4-6.2 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 - 7.5-8.7 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): 1 out of 4 assignments used, quality = 1.00: * HG LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 88 - HB3 LEU 83 poor 20 81 25 98 3.5-7.3 10075/3.1=41...(25) HG3 LYS 84 - HB3 LEU 83 poor 11 84 30 43 3.4-7.1 5.1/10558=25...(7) HD3 LYS 84 - HB3 LEU 83 poor 6 90 25 28 3.6-9.1 6.2/10558=17...(3) 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 HD2 LYS 84 - HB3 LEU 83 poor 13 63 20 - 3.4-8.3 HG2 LYS 84 - HB3 LEU 83 far 7 73 10 - 3.9-8.1 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 2.3-3.0 3.0=100 HB3 PHE 79 - HB2 LEU 83 far 0 94 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 10547 from cnoeabs.peaks (1.55, 1.24, 40.25 ppm; 3.58 A): 2 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 HD3 LYS 88 + HB2 LEU 83 OK 35 82 45 95 3.9-7.6 3.7/11176=28...(22) HD2 LYS 88 - HB2 LEU 83 far 4 82 5 - 4.4-7.6 HB3 LYS 84 - HB2 LEU 83 far 4 77 5 - 4.4-6.7 Violated in 0 structures by 0.00 A. Peak 10548 from cnoeabs.peaks (1.35, 1.24, 40.25 ppm; 3.74 A): 3 out of 5 assignments used, quality = 1.00: HG LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 88 + HB2 LEU 83 OK 63 63 100 99 2.0-4.0 1.8/11293=40, ~10565=38...(23) HG3 LYS 88 + HB2 LEU 83 OK 21 71 30 99 4.2-5.9 10075/3.1=41...(26) HG3 LYS 84 - HB2 LEU 83 far 5 91 5 - 4.2-8.2 HD3 LYS 84 - HB2 LEU 83 far 0 95 0 - 4.9-8.6 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 2.3-3.2 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 2.1-2.5 3.1=100 QD2 LEU 83 + HB2 LEU 83 OK 91 91 100 100 2.3-3.2 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 2.4-3.2 3.1=100 QD1 LEU 83 + HB3 LEU 83 OK 59 59 100 100 2.2-2.6 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 2.2-2.6 3.1=100 QD2 LEU 83 + HB3 LEU 83 OK 85 85 100 100 2.4-3.2 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 94 96 100 98 4.1-4.9 2.9/10558=73, ~10592=31...(21) HA TRP 80 + HB3 LEU 83 OK 94 94 100 100 3.5-5.2 9997=93, 10580/3.1=74...(8) HB2 PHE 79 - HB3 LEU 83 far 0 100 0 - 6.7-9.3 HB3 TRP 16 - HB3 LEU 83 far 0 99 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 10555 from cnoeabs.peaks (7.53, 1.56, 40.25 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.6-3.6 4.0=100 H GLN 86 - HB3 LEU 83 far 7 71 10 - 4.7-6.0 HD22 ASN 87 - HB3 LEU 83 far 0 90 0 - 7.5-10.4 HZ2 TRP 42 - HB3 LEU 83 far 0 94 0 - 8.6-18.5 H ALA 95 - HB3 LEU 83 far 0 99 0 - 8.8-11.6 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 2.6-3.6 4.0=100 H GLN 86 + HB2 LEU 83 OK 30 71 80 52 4.5-5.9 10021/3.0=48, 10020/11132=6 HD22 ASN 87 - HB2 LEU 83 far 0 90 0 - 6.6-9.9 H ALA 95 - HB2 LEU 83 far 0 99 0 - 8.1-11.6 HZ2 TRP 42 - HB2 LEU 83 far 0 94 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 10557 from cnoeabs.peaks (7.66, 1.24, 40.25 ppm; 5.41 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB2 LEU 83 OK 100 100 100 100 3.0-4.2 4.2=100 QD PHE 79 - HB2 LEU 83 poor 16 81 20 - 5.3-6.9 HE3 TRP 16 - HB2 LEU 83 far 13 90 15 - 5.8-9.3 HE21 GLN 19 - HB2 LEU 83 far 0 82 0 - 7.8-13.7 H GLU 94 - HB2 LEU 83 far 0 98 0 - 9.0-12.8 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 2.9-4.2 4.2=97, 10560/4.0=51...(14) QD PHE 79 - HB3 LEU 83 far 4 81 5 - 5.0-6.7 HE3 TRP 16 - HB3 LEU 83 far 0 90 0 - 5.9-9.1 HE21 GLN 19 - HB3 LEU 83 far 0 82 0 - 7.7-13.5 HD21 ASN 20 - HB3 LEU 83 far 0 87 0 - 10.0-13.5 H GLU 94 - HB3 LEU 83 far 0 98 0 - 10.0-13.8 Violated in 1 structures by 0.00 A. Peak 10559 from cnoeabs.peaks (7.66, 3.69, 57.82 ppm; 4.49 A): 1 out of 4 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 far 4 80 5 - 5.2-6.8 HE3 TRP 16 - HA LEU 83 far 0 89 0 - 8.3-10.9 HE21 GLN 19 - HA LEU 83 far 0 82 0 - 9.8-15.5 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...(10) HB3 PHE 79 + HB3 ASP 82 OK 74 99 75 99 4.5-6.6 3.0/10370=87, ~10371=63...(10) HA GLN 96 + HB2 PHE 104 OK 70 82 100 86 2.0-5.8 10696/2.5=70...(3) HA GLN 96 + HB3 PHE 104 OK 66 83 95 84 3.4-6.6 10696/2.5=70...(3) HA2 GLY 97 - HB3 PHE 104 far 5 92 5 - 4.8-10.7 HA2 GLY 97 - HB2 PHE 104 far 5 91 5 - 4.4-9.4 Violated in 0 structures by 0.00 A. Peak 10562 from cnoeabs.peaks (3.68, 2.68, 40.80 ppm; 4.96 A): 4 out of 8 assignments used, quality = 1.00: HA LEU 83 + HB2 ASP 82 OK 100 100 100 100 3.8-5.4 3.0/10374=90...(13) HA GLU 63 + HB3 ASP 65 OK 44 45 100 99 4.9-5.4 6851/6857=63...(8) HB3 PHE 79 + HB2 ASP 82 OK 39 98 40 99 5.2-6.2 3.0/10371=86, ~10370=61...(7) HA GLN 50 + HB2 PHE 40 OK 26 77 35 97 5.6-7.0 10757/2.5=69, ~10754=48...(7) HB3 SER 9 - HB3 ASP 65 far 0 28 0 - 6.8-8.7 HB2 SER 9 - HB3 ASP 65 far 0 27 0 - 7.7-9.2 HA LEU 55 - HB3 ASP 65 far 0 31 0 - 7.9-9.2 HB3 SER 38 - HB2 PHE 40 far 0 74 0 - 8.5-9.0 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 = 0.98: HB2 LEU 83 + QD2 LEU 83 OK 96 97 100 99 2.3-3.2 3.1=89, 3.0/10579=51...(12) HG2 LYS 88 + QD2 LEU 83 OK 53 82 65 98 3.3-4.5 1.8/10075=49...(18) HD2 LYS 84 - QD2 LEU 83 far 0 88 0 - 5.9-8.9 HG2 LYS 84 - QD2 LEU 83 far 0 94 0 - 6.0-8.4 Violated in 2 structures by 0.01 A. Peak 10564 from cnoeabs.peaks (1.52, 0.56, 22.31 ppm; 2.86 A): 3 out of 4 assignments used, quality = 0.98: HD3 LYS 88 + QD2 LEU 83 OK 83 100 85 97 1.9-4.2 10085=41, 3.0/10075=34...(17) HD2 LYS 88 + QD2 LEU 83 OK 73 100 75 97 2.1-4.5 10085=35, 3.0/10075=34...(17) HB3 LEU 83 + QD2 LEU 83 OK 68 70 100 97 2.4-3.2 3.1=80, 3.0/10579=47...(11) HB3 LYS 84 - QD2 LEU 83 far 0 100 0 - 6.1-6.8 Violated in 2 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 1.9-3.0 10073=84, 1.8/10072=55...(20) Violated in 0 structures by 0.00 A. Peak 10566 from cnoeabs.peaks (1.83, 0.56, 22.31 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLN 86 + QD2 LEU 83 OK 100 100 100 100 2.8-4.2 10087/10565=68...(17) HB2 GLN 89 - QD2 LEU 83 far 0 71 0 - 5.6-7.2 HB VAL 76 - QD2 LEU 83 far 0 92 0 - 9.0-10.0 HB2 LEU 17 - QD2 LEU 83 far 0 71 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 10567 from cnoeabs.peaks (2.26, 0.56, 22.31 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.97: HB2 GLN 86 + QD2 LEU 83 OK 95 100 95 100 3.0-5.6 1.8/10566=81...(15) HG2 GLN 86 + QD2 LEU 83 OK 43 87 50 98 4.6-6.0 3.0/10566=66...(12) HG2 GLN 89 - QD2 LEU 83 far 5 96 5 - 5.0-6.7 HG3 GLN 89 - QD2 LEU 83 far 0 85 0 - 5.4-7.6 HG3 GLU 94 - QD2 LEU 83 far 0 99 0 - 6.9-9.3 HB3 GLU 75 - QD2 LEU 83 far 0 99 0 - 8.6-10.1 HB2 GLU 75 - QD2 LEU 83 far 0 99 0 - 9.2-10.4 Violated in 7 structures by 0.09 A. Peak 10568 from cnoeabs.peaks (1.22, 0.60, 26.39 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 83 + QD1 LEU 83 OK 94 94 100 100 2.1-2.5 3.1=100 HD2 LYS 84 - QD1 LEU 83 far 0 93 0 - 4.7-8.5 HG2 LYS 88 - QD1 LEU 83 far 0 88 0 - 4.8-6.1 HG2 LYS 84 - QD1 LEU 83 far 0 97 0 - 5.4-8.5 HB3 LEU 15 - QD1 LEU 83 far 0 100 0 - 9.0-11.6 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 4 assignments used, quality = 0.87: QG2 ILE 90 + QD1 LEU 83 OK 87 99 100 88 2.9-3.8 10570/2.1=75...(8) QG2 ILE 23 - QD1 LEU 83 far 0 77 0 - 7.7-8.9 QD1 ILE 23 - QD1 LEU 83 far 0 93 0 - 9.6-11.2 QD2 LEU 109 - QD1 LEU 83 far 0 93 0 - 10.0-21.2 Violated in 18 structures by 0.12 A. Peak 10570 from cnoeabs.peaks (0.79, 0.56, 22.31 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.46: QG2 ILE 90 + QD2 LEU 83 OK 46 100 60 77 3.0-5.1 10569/2.1=49...(11) QG2 ILE 23 - QD2 LEU 83 far 0 94 0 - 9.2-10.1 Violated in 19 structures by 0.82 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 2.3-3.0 3.0=100 HG2 LYS 84 - HG LEU 83 far 0 94 0 - 5.4-9.0 HD2 LYS 84 - HG LEU 83 far 0 88 0 - 5.5-9.5 HG2 LYS 88 - HG LEU 83 far 0 82 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 10572 from cnoeabs.peaks (1.55, 1.35, 26.27 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 83 + HG LEU 83 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 88 - HG LEU 83 far 8 82 10 - 4.4-7.4 HD2 LYS 88 - HG LEU 83 far 0 82 0 - 4.9-7.6 HB3 LYS 84 - HG LEU 83 far 0 77 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 10573 from cnoeabs.peaks (1.55, 0.60, 26.39 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 83 + QD1 LEU 83 OK 100 100 100 100 2.2-2.6 3.1=100 HD3 LYS 88 + QD1 LEU 83 OK 38 73 55 94 3.4-6.1 10085/2.1=33, ~10075=31...(15) HD2 LYS 88 - QD1 LEU 83 far 7 73 10 - 4.3-6.7 HB3 LYS 84 - QD1 LEU 83 far 0 68 0 - 5.9-7.1 HG13 ILE 77 - QD1 LEU 83 far 0 92 0 - 9.0-10.3 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 = 1.00: HB ILE 90 + QD1 LEU 83 OK 93 93 100 100 2.2-5.5 2.1/10569=98, ~10570=78...(5) HG13 ILE 90 + QD1 LEU 83 OK 81 97 85 98 1.9-7.0 3.2/10569=87, ~10570=61...(5) HB3 GLN 89 + QD1 LEU 83 OK 68 97 95 74 3.6-5.9 4.7/11200=51...(3) HB2 GLU 94 - QD1 LEU 83 far 15 98 15 - 5.4-7.8 HB3 GLN 19 - QD1 LEU 83 far 0 98 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 10575 from cnoeabs.peaks (3.68, 0.60, 26.39 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 83 + QD1 LEU 83 OK 100 100 100 100 3.7-3.9 3.8=100 HB3 PHE 79 - QD1 LEU 83 far 0 97 0 - 5.1-6.1 HA GLN 96 - QD1 LEU 83 far 0 96 0 - 7.3-10.6 HA2 GLY 97 - QD1 LEU 83 far 0 96 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (3.77, 0.60, 26.39 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: HA TRP 80 + QD1 LEU 83 OK 100 100 100 100 2.0-3.6 10580/2.1=75, 10004=64...(14) HB2 PHE 79 - QD1 LEU 83 far 14 96 15 - 4.3-7.0 HB3 TRP 16 - QD1 LEU 83 far 0 100 0 - 5.1-7.6 HA LYS 84 - QD1 LEU 83 far 0 73 0 - 5.7-5.9 HA LYS 98 - QD1 LEU 83 far 0 61 0 - 7.6-10.2 HA3 GLY 97 - QD1 LEU 83 far 0 100 0 - 9.6-11.9 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 2.6-4.4 1.8/10247=95...(14) HE2 LYS 84 - QD2 LEU 83 far 4 90 5 - 4.9-9.4 HB2 ASN 87 - QD2 LEU 83 far 0 94 0 - 6.8-7.5 Violated in 0 structures by 0.00 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: HE3 LYS 88 + QD2 LEU 83 OK 99 100 100 99 1.9-4.2 10084=70, 3.8/10075=41...(19) HE2 LYS 88 + QD2 LEU 83 OK 84 100 85 99 1.9-4.6 1.8/10084=55...(18) HB2 ASN 85 - QD2 LEU 83 far 0 92 0 - 6.3-7.9 HB2 ASN 78 - QD2 LEU 83 far 0 65 0 - 7.6-9.3 HB3 ASN 78 - QD2 LEU 83 far 0 88 0 - 7.8-9.8 Violated in 1 structures by 0.00 A. Peak 10579 from cnoeabs.peaks (3.68, 0.56, 22.31 ppm; 2.73 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 83 + QD2 LEU 83 OK 98 100 100 98 1.9-2.3 10536=47, 3.0/10589=34...(27) HB3 PHE 79 - QD2 LEU 83 far 0 97 0 - 5.0-6.1 HA GLN 96 - QD2 LEU 83 far 0 96 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 10580 from cnoeabs.peaks (3.78, 0.56, 22.31 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HA TRP 80 + QD2 LEU 83 OK 99 100 100 99 3.4-4.6 10576/2.1=64...(14) HB2 PHE 79 - QD2 LEU 83 far 10 98 10 - 4.6-6.1 HA LYS 84 - QD2 LEU 83 far 0 81 0 - 5.8-6.0 HB3 TRP 16 - QD2 LEU 83 far 0 100 0 - 7.4-9.8 HA LYS 98 - QD2 LEU 83 far 0 70 0 - 7.6-9.8 HA3 GLY 97 - QD2 LEU 83 far 0 99 0 - 9.7-11.9 Violated in 17 structures by 0.32 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 4.2-4.5 10071=89, 3.0/10565=81...(24) HA GLN 89 + QD2 LEU 83 OK 57 85 95 70 3.7-5.2 10582/2.1=26...(8) HA GLN 19 - QD2 LEU 83 far 0 94 0 - 8.3-11.9 HA VAL 21 - QD2 LEU 83 far 0 73 0 - 9.2-10.7 Violated in 0 structures by 0.00 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 4.4-5.7 10071/2.1=85, ~10565=58...(20) HA GLN 89 + QD1 LEU 83 OK 79 98 100 81 2.0-3.6 3.6/11200=57...(6) HA GLN 19 - QD1 LEU 83 far 0 100 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 10583 from cnoeabs.peaks (6.76, 0.56, 22.31 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 86 + QD2 LEU 83 OK 100 100 100 100 2.1-4.1 10046=100, 1.7/10049=61...(13) HE21 GLN 89 - QD2 LEU 83 far 0 92 0 - 6.4-8.5 HD22 ASN 78 - QD2 LEU 83 far 0 98 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 10584 from cnoeabs.peaks (7.30, 0.60, 26.39 ppm; 3.51 A): 1 out of 8 assignments used, quality = 0.90: QE PHE 79 + QD1 LEU 83 OK 90 100 100 90 2.0-3.6 2.2/10586=38...(13) HE3 TRP 80 - QD1 LEU 83 poor 10 100 25 42 2.5-7.1 4.7/10576=29...(3) HE22 GLN 86 - QD1 LEU 83 far 0 71 0 - 4.5-5.9 QE PHE 104 - QD1 LEU 83 far 0 100 0 - 5.4-8.1 H ASN 20 - QD1 LEU 83 far 0 100 0 - 6.4-9.6 QD PHE 99 - QD1 LEU 83 far 0 100 0 - 6.7-8.4 HE22 GLN 81 - QD1 LEU 83 far 0 81 0 - 7.7-9.4 HH2 TRP 42 - QD1 LEU 83 far 0 79 0 - 9.1-13.4 Violated in 2 structures by 0.01 A. Peak 10585 from cnoeabs.peaks (7.49, 0.60, 26.39 ppm; 3.38 A): 2 out of 3 assignments used, quality = 0.94: HZ2 TRP 16 + QD1 LEU 83 OK 88 96 100 92 1.9-3.9 10588/2.1=53...(8) H LEU 83 + QD1 LEU 83 OK 52 59 100 88 3.5-3.9 4.7=36, 10538/2.1=30...(9) HZ2 TRP 42 - QD1 LEU 83 far 0 87 0 - 7.9-14.4 Violated in 0 structures by 0.00 A. Peak 10586 from cnoeabs.peaks (7.67, 0.60, 26.39 ppm; 3.91 A): 2 out of 7 assignments used, quality = 0.93: QD PHE 79 + QD1 LEU 83 OK 91 92 100 99 3.0-4.3 2.2/10584=70...(13) H LYS 84 + QD1 LEU 83 OK 24 99 25 97 4.8-5.1 10558/3.1=53, 7450=51...(12) HE3 TRP 16 - QD1 LEU 83 poor 18 97 30 62 3.4-5.4 4.3/11198=43...(3) H GLU 94 - QD1 LEU 83 far 0 92 0 - 6.0-9.2 HE21 GLN 19 - QD1 LEU 83 far 0 68 0 - 7.0-11.4 HD21 ASN 20 - QD1 LEU 83 far 0 73 0 - 9.3-11.9 HE22 GLN 96 - QD1 LEU 83 far 0 84 0 - 9.8-13.4 Violated in 4 structures by 0.03 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 1.9-3.3 1.7/10046=55, 10049=36...(13) QE PHE 79 + QD2 LEU 83 OK 84 94 100 89 2.1-3.1 10584/2.1=46...(14) HZ PHE 79 + QD2 LEU 83 OK 39 59 95 70 2.2-4.2 ~10584=28, 3.8/10839=21...(8) HE3 TRP 80 - QD2 LEU 83 far 0 98 0 - 4.9-8.0 QE PHE 104 - QD2 LEU 83 far 0 88 0 - 6.6-9.4 QD PHE 99 - QD2 LEU 83 far 0 98 0 - 7.0-8.6 H PHE 99 - QD2 LEU 83 far 0 75 0 - 8.3-10.4 H ASN 20 - QD2 LEU 83 far 0 88 0 - 8.8-11.8 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 = 0.61: HZ2 TRP 16 + QD2 LEU 83 OK 61 100 65 94 3.9-5.2 2.5/11199=62...(8) HZ3 TRP 16 - QD2 LEU 83 far 4 82 5 - 4.4-5.8 HE22 GLN 89 - QD2 LEU 83 far 0 63 0 - 6.6-9.5 Violated in 20 structures by 0.84 A. Peak 10589 from cnoeabs.peaks (7.53, 0.56, 22.31 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.99: H LEU 83 + QD2 LEU 83 OK 99 100 100 99 2.3-2.9 3.0/10579=65...(13) H GLN 86 - QD2 LEU 83 far 0 71 0 - 4.3-5.1 H ALA 95 - QD2 LEU 83 far 0 99 0 - 5.5-8.9 HD22 ASN 87 - QD2 LEU 83 far 0 90 0 - 7.6-9.2 HD21 ASN 78 - QD2 LEU 83 far 0 63 0 - 8.9-10.7 HZ2 TRP 42 - QD2 LEU 83 far 0 94 0 - 9.2-15.8 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 5 assignments used, quality = 1.00: H LYS 84 + QD2 LEU 83 OK 99 100 100 99 4.3-4.6 3.6/10579=63...(15) QD PHE 79 + QD2 LEU 83 OK 71 73 100 97 2.5-4.1 10586/2.1=42, ~10584=38...(15) HE3 TRP 16 - QD2 LEU 83 far 0 84 0 - 5.9-7.5 H GLU 94 - QD2 LEU 83 far 0 99 0 - 6.7-9.7 HE21 GLN 19 - QD2 LEU 83 far 0 88 0 - 8.9-13.4 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 3 assignments used, quality = 0.91: H LEU 83 + HG LEU 83 OK 81 82 100 99 1.9-2.3 10538=74, 10589/2.1=49...(10) HZ2 TRP 16 + HG LEU 83 OK 52 82 65 97 4.1-6.1 10585/2.1=52...(10) HZ2 TRP 42 - HG LEU 83 far 0 98 0 - 8.7-16.6 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 4 assignments used, quality = 0.97: H LYS 84 + HG LEU 83 OK 97 98 100 100 4.1-4.5 10558/3.0=81...(13) HE3 TRP 16 - HG LEU 83 far 3 68 5 - 5.6-7.9 H GLU 94 - HG LEU 83 far 0 100 0 - 9.3-12.6 HE21 GLN 19 - HG LEU 83 far 0 97 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 10593 from cnoeabs.peaks (7.32, 1.35, 26.27 ppm; 4.78 A): 2 out of 7 assignments used, quality = 0.99: QE PHE 79 + HG LEU 83 OK 98 99 100 100 3.4-4.6 10584/2.1=83, ~10839=48...(12) HH2 TRP 16 + HG LEU 83 OK 58 59 100 98 2.8-4.0 ~10588=61, 2.5/10295=41...(10) HE3 TRP 80 - HG LEU 83 poor 13 96 25 53 3.6-7.2 4.7/9998=48, 10584/2.1=10 QE PHE 104 - HG LEU 83 far 0 100 0 - 7.4-10.4 HE22 GLN 81 - HG LEU 83 far 0 96 0 - 7.6-9.8 QD PHE 99 - HG LEU 83 far 0 96 0 - 8.4-9.9 H ASN 20 - HG LEU 83 far 0 100 0 - 8.7-12.0 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 3.4-4.2 3413/10565=68...(17) Violated in 1 structures by 0.00 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 far 8 82 10 - 3.3-8.2 HG2 GLN 81 - HG3 GLN 86 far 0 96 0 - 7.1-10.2 HE3 LYS 84 - HG3 GLN 86 far 0 76 0 - 7.1-10.2 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 - 7.1-10.2 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 2.3-3.0 3.0=100 HB3 GLN 81 - HG3 GLN 86 far 0 96 0 - 7.3-9.3 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 2.1-3.8 3.7=100 HD3 PRO 43 - HG3 GLN 81 lone 3 100 30 11 5.5-10.0 10605/1.8=9 HA GLN 81 - HG3 GLN 86 far 0 97 0 - 7.5-7.9 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 2.2-3.8 3.7=100 HD3 PRO 43 - HG2 GLN 81 poor 10 100 25 42 5.2-10.4 9248/10650=27...(4) 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 2.3-3.0 3.0=100 HG3 GLN 86 - HB3 GLN 81 far 0 95 0 - 7.3-9.3 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 34 97 40 88 5.2-8.1 9446/4.6=73...(4) 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 0 100 0 - 6.2-10.2 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 = 0.97: * HA ASN 78 + HB3 GLN 81 OK 96 100 100 96 2.8-4.6 9989=82, 9985/4.0=51...(6) HA ASP 82 + HB3 GLN 81 OK 40 67 75 79 3.9-5.7 ~10393=51, ~10629=21...(5) HA ASN 85 - HB3 GLN 81 far 0 88 0 - 7.3-10.0 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 4.0-6.3 9989/3.0=95, 9985/4.9=64...(4) HA ASP 82 + HG2 GLN 81 OK 69 75 100 92 3.6-6.6 ~10393=58, ~10629=42...(6) HA ASN 85 - HG2 GLN 81 far 0 82 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 10613 from cnoeabs.peaks (2.62, 2.35, 29.31 ppm; 3.74 A): 1 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 far 5 99 5 - 4.6-5.8 HG3 GLU 75 - HB2 GLU 101 far 0 67 0 - 7.4-11.1 HB3 PHE 10 - HB2 GLU 101 far 0 65 0 - 9.1-11.3 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 far 9 88 10 - 4.5-8.6 Violated in 0 structures by 0.00 A. Peak 10615 from cnoeabs.peaks (3.86, 2.36, 29.31 ppm; 4.85 A): 1 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 poor 14 100 45 31 5.1-7.5 9876/10972=16...(3) HD3 PRO 43 - HB2 GLN 81 far 5 100 5 - 5.1-10.0 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 2.3-3.0 3.0=100 HG3 GLN 86 - HB2 GLN 81 far 0 85 0 - 7.5-9.4 HB3 ASN 20 - HB2 GLN 81 far 0 73 0 - 9.0-12.5 HE3 LYS 98 - HB2 GLN 81 far 0 69 0 - 9.5-13.6 HE2 LYS 98 - HB2 GLN 81 far 0 63 0 - 9.9-13.8 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 6 assignments used, quality = 0.86: HA ASP 82 + HG3 GLN 86 OK 55 69 100 79 3.4-4.3 10384=36, 10014/10012=22...(7) HA ASP 82 + HG3 GLN 81 OK 35 75 55 84 3.7-6.2 3.0/10629=33, ~10393=32...(9) HA ASN 78 + HG3 GLN 81 OK 35 100 40 87 3.9-6.4 9989/3.0=67, 9985/4.9=37...(5) HA ASN 85 + HG3 GLN 86 OK 29 76 40 96 4.9-5.8 3.6/7501=70...(9) HA ASN 85 - HG3 GLN 81 far 0 82 0 - 5.6-10.2 HA ASN 78 - HG3 GLN 86 far 0 96 0 - 9.1-10.7 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 1 assignment used, quality = 1.00: HE21 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.1-4.0 3.5=100 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 2.1-3.9 3.5=100 HE21 GLN 81 - HG3 GLN 86 far 0 97 0 - 7.3-9.8 QE PHE 99 - HG3 GLN 86 far 0 79 0 - 9.8-12.0 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 = 0.95: HE22 GLN 81 + HG2 GLN 81 OK 87 87 100 100 2.1-4.1 3.5=100 HE3 TRP 80 + HG2 GLN 81 OK 63 99 70 90 2.6-8.3 10659/3.7=37...(8) HZ3 TRP 42 - HG2 GLN 81 far 4 82 5 - 5.2-12.4 HH2 TRP 42 - HG2 GLN 81 lone 0 71 30 1 2.8-11.7 HE22 GLN 86 - HG2 GLN 81 far 0 63 0 - 7.7-11.0 H ASN 20 - HG2 GLN 81 far 0 100 0 - 8.6-14.0 QE PHE 79 - HG2 GLN 81 far 0 100 0 - 9.1-11.0 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 100 100 100 100 3.7-6.3 10933=84, 10659/3.0=61...(9) HE22 GLN 81 + HB3 GLN 81 OK 63 63 100 100 4.0-5.3 4.6=100 HH2 TRP 42 - HB3 GLN 81 lone 1 92 55 3 4.6-10.1 HE22 GLN 86 - HB3 GLN 81 far 0 87 0 - 7.3-9.7 QE PHE 79 - HB3 GLN 81 far 0 99 0 - 8.2-9.7 H ASN 20 - HB3 GLN 81 far 0 96 0 - 9.3-12.8 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 2 assignments used, quality = 0.91: HD22 ASN 85 + HG3 GLN 86 OK 84 90 95 98 2.3-6.3 10013=65, 1.7/10012=59...(8) HD22 ASN 85 + HG3 GLN 81 OK 43 95 60 75 2.0-8.6 1.7/10012=30, 10013=28...(6) 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 2.4-3.2 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 3.6-4.6 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 3.9-4.6 4.9=100 H GLN 81 - HG3 GLN 86 far 0 94 0 - 8.0-8.5 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 2 assignments used, quality = 0.79: HZ3 TRP 80 + HG2 GLN 81 OK 66 99 70 95 2.0-9.2 10661/3.7=55, ~10933=39...(11) HD21 ASN 85 + HG2 GLN 81 OK 39 96 60 68 3.4-9.5 10012/1.8=29, ~10644=21...(5) Violated in 1 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 2.2-3.8 3.7=100 HE3 LYS 84 + HA GLN 81 OK 96 97 100 99 2.8-5.7 3295/11174=84...(7) 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 2.1-3.8 3.7=100 HG3 GLN 86 - HA GLN 81 far 0 96 0 - 7.5-7.9 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 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 10656 from cnoeabs.peaks (8.44, 3.86, 57.93 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.85: H ASP 82 + HA GLN 81 OK 85 85 100 100 3.4-3.5 3.6=100 H ASN 78 - HA GLN 81 far 0 95 0 - 7.2-8.2 H ALA 22 - HA GLN 81 far 0 91 0 - 10.0-11.2 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 2.8-2.9 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 = 0.94: HE3 TRP 80 + HA GLN 81 OK 89 100 100 89 2.4-4.7 2.5/10661=46...(7) HE22 GLN 81 + HA GLN 81 OK 45 70 100 64 2.3-5.1 5.9=37, 1.7/9777=15...(7) HH2 TRP 42 - HA GLN 81 far 0 88 0 - 5.5-11.2 HE22 GLN 86 - HA GLN 81 far 0 82 0 - 7.0-8.5 HZ3 TRP 42 - HA GLN 81 far 0 63 0 - 7.7-11.8 QE PHE 79 - HA GLN 81 far 0 100 0 - 8.0-8.9 H ASN 20 - HA GLN 81 far 0 98 0 - 8.0-11.1 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 = 0.96: HZ3 TRP 80 + HA GLN 81 OK 95 99 100 96 3.1-5.6 2.5/10659=53...(10) HD21 ASN 85 + HA GLN 81 OK 25 96 40 65 4.9-8.9 10014/4.8=47...(3) HZ PHE 79 - HA GLN 81 far 0 88 0 - 9.6-11.3 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 2 assignments used, quality = 0.78: HB2 LYS 13 + QD2 LEU 12 OK 78 85 100 92 6.0-6.2 4.0/6116=83, 8794/2.1=28...(5) HB3 LYS 98 - QD2 LEU 12 far 0 88 0 - 7.6-9.9 Violated in 19 structures by 0.13 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 3.6-4.1 10051=91, 2.9/10052=57...(8) H LYS 88 - HA LYS 84 poor 15 77 20 - 4.6-5.6 Violated in 5 structures by 0.01 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 4.1-4.9 10020=98, 7522/10051=76...(5) H LEU 83 + HA LYS 84 OK 73 81 100 91 5.2-5.3 10560/2.9=64, 7055=40...(8) HD22 ASN 87 - HA LYS 84 far 0 100 0 - 5.7-8.0 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 5 assignments used, quality = 0.96: HH2 TRP 80 + HD2 LYS 84 OK 86 92 95 99 2.6-6.4 ~11007=60, 10906/3.0=57...(10) HH2 TRP 80 + HG2 LYS 84 OK 71 99 85 85 4.0-7.1 10906/3.8=52...(6) H LEU 17 - HD2 LYS 84 far 0 60 0 - 7.6-11.7 H LEU 17 - HG2 LYS 84 far 0 68 0 - 8.6-12.9 QD PHE 41 - HD2 LYS 84 far 0 90 0 - 9.6-13.9 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 = 0.94: HZ2 TRP 80 + HD2 LYS 84 OK 89 92 100 96 3.5-5.9 10517/3.0=50...(7) HZ2 TRP 80 + HG2 LYS 84 OK 46 99 55 85 4.4-7.6 10517/3.8=45...(5) HD1 TRP 42 - HD2 LYS 84 far 4 70 5 - 6.3-12.1 HD21 ASN 87 - HG2 LYS 84 far 0 88 0 - 7.4-11.0 HD1 TRP 42 - HG2 LYS 84 far 0 79 0 - 7.5-14.2 HD21 ASN 87 - HD2 LYS 84 far 0 80 0 - 8.2-11.7 HE21 GLN 86 - HD2 LYS 84 far 0 56 0 - 9.2-12.6 HE21 GLN 86 - HG2 LYS 84 far 0 63 0 - 9.2-11.7 Violated in 1 structures by 0.00 A. Peak 10668 from cnoeabs.peaks (1.51, 2.27, 29.86 ppm; 4.31 A): 2 out of 11 assignments used, quality = 1.00: HD2 LYS 88 + HB2 GLN 86 OK 100 100 100 100 2.2-4.8 3.0/10083=79...(28) HD3 LYS 88 + HB2 GLN 86 OK 100 100 100 100 2.3-4.9 3.0/10083=79...(29) QB ALA 73 - HB2 GLU 75 far 0 82 0 - 5.7-6.1 HB3 LYS 84 - HB2 GLN 86 far 0 100 0 - 6.3-9.1 QB ALA 73 - HB3 GLU 75 far 0 82 0 - 7.0-7.4 HG LEU 12 - HB2 GLU 75 far 0 80 0 - 7.6-9.1 HG2 PRO 43 - HB2 GLN 19 far 0 67 0 - 8.3-11.5 HG LEU 109 - HB2 GLN 19 far 0 91 0 - 8.3-32.7 HG LEU 12 - HB3 GLU 75 far 0 80 0 - 9.3-10.8 HB3 LYS 84 - HB2 GLN 19 far 0 100 0 - 9.3-13.5 HB2 LEU 109 - HB2 GLN 19 far 0 61 0 - 9.7-34.2 Violated in 0 structures by 0.00 A. Peak 10669 from cnoeabs.peaks (1.52, 1.83, 29.86 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 88 + HB3 GLN 86 OK 100 100 100 100 2.0-4.5 3.0/10038=51, 10088=51...(26) HD3 LYS 88 + HB3 GLN 86 OK 95 100 95 100 1.9-4.7 3.0/10038=51, 10088=49...(26) HB3 LEU 109 - HB3 GLU 110 poor 20 64 70 44 3.7-6.9 4.2/3057=44 HB3 LEU 83 - HB3 GLN 86 poor 15 61 25 - 3.8-6.5 HG LEU 109 - HB3 GLU 110 far 0 94 0 - 5.0-8.2 HB3 LYS 84 - HB3 GLN 86 far 0 100 0 - 6.5-8.0 Violated in 1 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 2.0-4.5 1.8/10038=97...(21) QD1 LEU 36 - HB3 GLU 110 far 3 60 5 - 5.2-25.4 HB3 LEU 15 - HB3 GLU 110 far 0 62 0 - 6.9-29.7 HG2 LYS 84 - HB3 GLN 86 far 0 94 0 - 7.3-9.3 HD2 LYS 84 - HB3 GLN 86 far 0 98 0 - 7.7-11.0 HG3 LYS 13 - HB3 GLU 110 far 0 58 0 - 9.4-26.2 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 13 assignments used, quality = 0.97: HD2 LYS 88 + HG2 GLN 86 OK 70 100 70 100 3.9-6.6 ~10083=41, 10088/3.0=41...(27) QB ALA 73 + HG2 GLN 72 OK 68 72 95 100 3.9-5.6 2.9/7030=59, 9893=52...(20) HD3 LYS 88 + HG2 GLN 86 OK 45 100 45 100 3.9-7.2 ~10083=41, 10088/3.0=39...(27) HG LEU 12 + HG2 GLN 72 OK 35 70 50 100 3.9-6.7 ~9881=60, ~8776=57...(25) HB3 LYS 84 - HG2 GLN 89 far 3 58 5 - 5.2-12.3 HD3 LYS 88 - HG2 GLN 89 far 0 58 0 - 5.6-9.0 HD2 LYS 88 - HG2 GLN 89 far 0 58 0 - 6.2-9.3 HB3 LYS 84 - HG2 GLN 86 far 0 100 0 - 7.1-8.4 HB3 LEU 51 - HG2 GLN 72 far 0 49 0 - 8.2-10.5 HD2 LYS 13 - HG2 GLN 96 far 0 49 0 - 8.3-15.2 HD2 LYS 13 - HG2 GLN 72 far 0 40 0 - 8.6-12.1 HD3 LYS 13 - HG2 GLN 72 far 0 40 0 - 9.2-11.3 HD3 LYS 13 - HG2 GLN 96 far 0 49 0 - 9.8-15.6 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 4.7-4.8 3.0/3376=81, ~7549=32...(7) HA GLN 89 - HA ASN 87 far 0 77 0 - 5.6-7.0 HA GLN 19 - HA ASN 87 far 0 88 0 - 8.4-12.6 Violated in 20 structures by 0.69 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 + HD3 LYS 88 OK 69 70 100 100 3.1-4.8 3395/3.0=48, 3396/3.0=47...(40) HA LYS 88 + HD2 LYS 88 OK 69 70 100 100 3.3-4.9 3395/3.0=48, 3396/3.0=47...(39) HA GLN 89 - HD3 LYS 88 far 0 59 0 - 6.1-7.7 HA GLN 89 - HD2 LYS 88 far 0 59 0 - 6.3-8.0 Violated in 14 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 2.7-5.4 10044=45, 10044/1.8=42...(13) HE21 GLN 86 + HD3 LYS 88 OK 89 90 100 99 2.6-5.9 10044=45, 10046/10085=43...(13) HE21 GLN 89 - HD3 LYS 88 far 0 100 0 - 6.3-10.6 HE21 GLN 89 - HD2 LYS 88 far 0 100 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 10678 from cnoeabs.peaks (7.28, 2.88, 41.89 ppm; 4.43 A): 3 out of 16 assignments used, quality = 0.96: HE22 GLN 86 + HE2 LYS 88 OK 77 99 80 97 1.9-5.8 4.6/10083=57...(12) HE22 GLN 86 + HE3 LYS 88 OK 75 99 80 94 3.5-6.0 1.7/10029=36...(11) HH2 TRP 60 + HE2 LYS 58 OK 24 48 50 99 3.9-6.7 9587/8243=49, ~9576=41...(17) QE PHE 79 - HE3 LYS 88 poor 18 85 75 28 3.5-6.0 10587/10084=22...(3) QE PHE 79 - HE2 LYS 88 lone 7 85 45 19 3.5-6.9 10587/10578=14...(3) HZ PHE 79 - HE3 LYS 88 lone 7 73 70 14 3.1-7.1 10587/10084=10, 8898/9053=3 HZ PHE 79 - HE2 LYS 88 lone 3 73 40 9 2.6-7.6 10587/10578=6, 8898/9053=2 QE PHE 10 - HE2 LYS 58 far 2 39 5 - 5.2-6.9 HE3 TRP 60 - HE2 LYS 58 far 0 52 0 - 7.0-8.9 HZ PHE 10 - HE2 LYS 58 far 0 29 0 - 7.2-8.9 QD PHE 99 - HE2 LYS 88 far 0 92 0 - 8.9-13.6 HE3 TRP 80 - HE2 LYS 88 far 0 92 0 - 9.1-14.3 QD PHE 99 - HE3 LYS 88 far 0 91 0 - 9.3-12.6 HE3 TRP 80 - HE3 LYS 88 far 0 91 0 - 9.4-14.0 QE PHE 104 - HE3 LYS 88 far 0 77 0 - 9.7-14.3 QE PHE 104 - HE2 LYS 88 far 0 77 0 - 9.8-15.4 Violated in 3 structures by 0.01 A. Peak 10679 from cnoeabs.peaks (7.53, 1.32, 24.94 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.54: H GLN 86 + HG3 LYS 88 OK 54 71 80 94 4.2-6.3 4.0/10086=64...(7) H LEU 83 - HG3 LYS 88 far 15 100 15 - 4.3-7.4 HD22 ASN 87 - HG3 LYS 88 far 0 90 0 - 6.5-8.3 H ALA 95 - HG3 LYS 88 far 0 99 0 - 9.6-12.8 Violated in 6 structures by 0.28 A. Peak 10681 from cnoeabs.peaks (3.46, 0.66, 13.00 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.74: HA ALA 95 + QD1 ILE 90 OK 74 93 80 100 2.2-7.9 8522=93, 2.1/10124=80...(14) HB3 TRP 80 - QD1 ILE 90 far 0 94 0 - 5.5-11.8 HA ARG 66 - QD1 ILE 28 far 0 64 0 - 9.7-10.4 Violated in 5 structures by 0.48 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 - 9.2-10.0 HB ILE 77 - HB3 LEU 70 far 0 39 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 10683 from cnoeabs.peaks (0.84, 2.14, 29.33 ppm; 3.87 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 51 + HB3 GLU 54 OK 94 98 100 96 2.9-4.2 8346/1642=51...(8) QG2 VAL 25 - HB3 GLU 54 far 0 100 0 - 5.2-6.3 HD2 LYS 98 - HG12 ILE 90 far 0 87 0 - 7.2-13.5 QD1 LEU 12 - HB3 GLU 54 far 0 100 0 - 7.3-8.7 HD2 LYS 98 - HB3 GLU 94 far 0 83 0 - 7.7-9.9 QG2 VAL 102 - HG12 ILE 90 far 0 98 0 - 9.1-14.3 HB2 LYS 84 - HG12 ILE 90 far 0 98 0 - 9.6-16.1 QG2 VAL 102 - HB3 GLU 94 far 0 95 0 - 10.0-12.7 Violated in 2 structures by 0.03 A. Peak 10684 from cnoeabs.peaks (0.84, 1.96, 29.33 ppm; 3.44 A): 4 out of 30 assignments used, quality = 1.00: QG2 VAL 102 + HB3 GLU 101 OK 95 99 100 96 2.7-3.1 10206/3.0=49...(12) QD1 LEU 51 + HB2 GLU 54 OK 74 91 85 96 3.3-5.2 10683/1.8=58...(12) QG2 VAL 102 + HB2 GLN 72 OK 57 67 100 86 1.9-4.0 10212/8075=37...(11) QD1 LEU 12 + HB2 GLN 72 OK 29 64 45 99 2.4-5.1 2.1/8075=48, ~8476=38...(24) QG2 VAL 25 - HB2 GLN 72 far 0 64 0 - 4.6-7.0 QG2 ILE 11 - HB3 GLU 101 far 0 94 0 - 4.9-7.0 QD1 ILE 67 - HB3 GLU 63 far 0 62 0 - 5.0-5.4 QG2 VAL 25 - HB2 GLU 54 far 0 99 0 - 5.3-6.4 QG1 VAL 103 - HB3 GLU 101 far 0 65 0 - 5.6-8.8 QD1 LEU 12 - HB3 GLU 101 far 0 97 0 - 5.9-7.2 QG2 ILE 11 - HB2 GLN 72 far 0 61 0 - 5.9-7.8 QG2 ILE 23 - HB2 GLN 72 far 0 40 0 - 6.1-7.3 HD2 LYS 98 - HG13 ILE 90 far 0 74 0 - 6.4-13.3 HD2 LYS 98 - HB2 GLU 94 far 0 56 0 - 6.5-9.2 QD1 LEU 51 - HB2 GLN 72 far 0 55 0 - 6.6-8.9 QG1 VAL 103 - HB2 GLN 72 far 0 38 0 - 6.6-9.1 QG1 VAL 6 - HB3 GLU 63 far 0 96 0 - 7.1-15.7 QG2 VAL 25 - HB3 GLU 101 far 0 96 0 - 7.1-8.6 QD1 LEU 12 - HB2 GLU 54 far 0 99 0 - 7.9-9.2 QG2 VAL 102 - HG13 ILE 90 far 0 100 0 - 8.4-15.2 QG2 ILE 23 - HB3 GLU 101 far 0 68 0 - 8.5-9.8 HD2 LYS 98 - HB2 GLN 72 far 0 43 0 - 8.5-12.7 HD2 LYS 98 - HB3 GLU 101 far 0 72 0 - 8.6-10.0 QD1 LEU 51 - HB3 GLU 101 far 0 88 0 - 8.9-11.8 QG2 VAL 6 - HB3 GLU 63 far 0 97 0 - 8.9-14.7 QD1 ILE 67 - HB2 GLN 72 far 0 38 0 - 9.2-10.6 QD2 LEU 17 - HG13 ILE 90 far 0 99 0 - 9.4-13.7 QD1 ILE 67 - HB2 GLU 54 far 0 68 0 - 9.5-11.2 QG1 VAL 103 - HG13 ILE 90 far 0 67 0 - 9.9-16.5 QG2 VAL 102 - HB2 GLU 94 far 0 83 0 - 9.9-11.8 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 8 assignments used, quality = 0.65: QE PHE 79 + QD1 ILE 90 OK 65 100 85 77 2.0-7.8 10509=40, 8521/8522=21...(9) HE22 GLN 86 - QD1 ILE 90 far 4 82 5 - 4.2-9.6 QE PHE 104 - QD1 ILE 90 far 0 98 0 - 4.8-9.5 QD PHE 99 - QD1 ILE 90 far 0 100 0 - 4.9-11.2 HE3 TRP 80 - QD1 ILE 90 far 0 100 0 - 6.3-14.4 HZ PHE 10 - QD1 ILE 28 far 0 53 0 - 8.5-8.7 H ASN 20 - QD1 ILE 90 far 0 98 0 - 8.8-14.1 HE3 TRP 60 - QD1 ILE 28 far 0 64 0 - 9.6-10.6 Violated in 6 structures by 0.52 A. Peak 10686 from cnoeabs.peaks (7.48, 0.66, 13.00 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.62: HZ2 TRP 16 + QD1 ILE 90 OK 62 100 90 69 1.9-8.2 10987=39, 10934/10124=34...(4) HZ3 TRP 16 - QD1 ILE 90 poor 19 65 55 53 4.1-9.6 4.3/10987=20...(5) H VAL 25 - QD1 ILE 28 far 0 44 0 - 9.7-10.6 Violated in 5 structures by 0.36 A. Peak 10687 from cnoeabs.peaks (7.66, 0.66, 13.00 ppm; 5.05 A): 3 out of 8 assignments used, quality = 0.97: H GLU 94 + QD1 ILE 90 OK 89 99 90 100 2.5-6.5 10108=99, 2609/10115=81...(8) QD PHE 79 + QD1 ILE 90 OK 62 73 85 100 3.8-9.2 2.2/10685=98, ~9484=29...(11) HE3 TRP 16 + QD1 ILE 90 OK 34 84 60 68 4.7-9.6 5.0/10686=42...(5) H LYS 84 - QD1 ILE 90 far 0 100 0 - 7.0-11.7 HE22 GLN 96 - QD1 ILE 90 far 0 97 0 - 7.6-11.2 HE21 GLN 19 - QD1 ILE 90 far 0 88 0 - 8.2-15.0 H VAL 69 - QD1 ILE 28 far 0 44 0 - 8.3-9.6 HE22 GLN 96 - QD1 ILE 28 far 0 59 0 - 9.4-13.7 Violated in 0 structures by 0.00 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 99 100 100 2.1-4.7 3.0/2583=70, 3.0/2582=62...(10) HG2 GLU 63 + HA ALA 64 OK 46 46 100 100 3.3-3.7 6833/3.0=76, 8400/2.1=74...(22) HG3 GLU 63 + HA ALA 64 OK 46 46 100 100 4.3-5.0 ~8400=55, ~6834=51...(25) HB VAL 102 - HA ALA 93 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10695 from cnoeabs.peaks (7.27, 3.69, 57.82 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 86 + HA LEU 83 OK 100 100 100 100 1.9-3.6 10030=100, 1.7/10138=81...(16) QE PHE 79 - HA LEU 83 poor 16 69 35 64 5.2-6.3 10587/10579=33...(7) HZ PHE 79 - HA LEU 83 far 4 88 5 - 5.3-7.7 HE3 TRP 80 - HA LEU 83 far 0 79 0 - 6.3-9.3 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 = 0.96: QD PHE 104 + HA GLN 96 OK 96 100 100 96 2.0-3.8 2.2/11258=60...(7) HD1 TRP 16 - HA GLN 96 far 4 85 5 - 4.3-11.2 HD1 TRP 60 - HA LEU 55 far 0 81 0 - 7.3-8.0 HE21 GLN 27 - HA LEU 55 far 0 88 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 10699 from cnoeabs.peaks (7.28, 0.47, 23.77 ppm; 4.46 A): 4 out of 12 assignments used, quality = 0.98: H PHE 99 + HG3 LYS 98 OK 81 82 100 99 2.7-5.0 4.8=79, 10142/4.9=43...(12) QD PHE 99 + HG3 LYS 98 OK 71 95 75 100 2.9-5.4 10731/3.0=60...(23) QE PHE 79 + HG3 LYS 98 OK 59 90 85 77 3.5-6.3 ~10700=25, 10508/3.0=21...(10) HZ PHE 79 + HG3 LYS 98 OK 27 68 65 61 3.5-7.2 ~10508=15, ~10508=12...(11) H ASN 20 - QD2 LEU 15 poor 5 26 20 - 5.1-7.5 QE PHE 104 - HG3 LYS 98 far 4 82 5 - 5.2-8.8 QE PHE 104 - QD2 LEU 15 far 0 26 0 - 6.7-8.2 HE3 TRP 80 - QD2 LEU 15 far 0 33 0 - 7.1-11.5 HH2 TRP 42 - QD2 LEU 15 far 0 37 0 - 8.5-14.8 HE22 GLN 86 - HG3 LYS 98 far 0 98 0 - 9.0-11.7 QE PHE 79 - QD2 LEU 15 far 0 30 0 - 9.0-12.5 QD PHE 99 - QD2 LEU 15 far 0 33 0 - 9.6-11.6 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 = 0.92: QD PHE 79 + HD3 LYS 98 OK 88 100 90 98 4.6-6.5 10846/10148=60...(20) H VAL 69 + HG3 ARG 66 OK 33 55 65 92 5.7-6.3 6921/3.8=73...(5) H LEU 51 - HG3 ARG 66 far 0 53 0 - 8.2-11.7 HE3 TRP 16 - HD3 LYS 98 far 0 100 0 - 8.7-13.4 Violated in 7 structures by 0.06 A. Peak 10701 from cnoeabs.peaks (7.68, 2.44, 41.65 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.99: QD PHE 79 + HE3 LYS 98 OK 89 100 100 89 2.7-5.1 10700/3.0=42...(16) QD PHE 79 + HE2 LYS 98 OK 89 100 100 89 2.8-5.1 10700/3.0=42...(16) H VAL 69 - HB2 ASP 65 poor 13 70 40 47 5.4-6.2 6920/3.0=46 HE3 TRP 16 - HE2 LYS 98 far 0 100 0 - 8.2-12.5 HE3 TRP 16 - HE3 LYS 98 far 0 100 0 - 8.6-12.6 H GLU 94 - HE3 LYS 98 far 0 65 0 - 9.0-12.1 H GLU 94 - HE2 LYS 98 far 0 65 0 - 9.0-12.5 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 2.1-4.6 3.2/10984=86...(16) HA ALA 95 - HZ PHE 99 poor 18 92 20 - 5.2-8.0 HB3 TRP 80 - HZ PHE 99 poor 18 91 20 - 5.7-9.8 Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (0.91, 6.93, 128.33 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.73: QG1 VAL 76 + HZ PHE 99 OK 73 73 100 100 3.7-6.3 2.1/10984=100...(15) QG1 VAL 14 - HZ PHE 99 poor 11 59 35 55 5.6-8.3 10917/3.8=19...(5) QG2 VAL 103 - HZ PHE 99 far 0 97 0 - 9.2-11.7 Violated in 2 structures by 0.02 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 3.2-3.8 3.0/2778=85...(16) HB3 ASN 71 - HD3 PRO 100 far 0 100 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 10708 from cnoeabs.peaks (6.94, 2.28, 36.59 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.88: HE21 GLN 72 + HG3 GLU 101 OK 68 98 100 70 2.1-5.0 ~8335=21, 10830/10206=20...(7) HE21 GLN 72 + HG2 GLU 101 OK 64 98 100 66 3.6-4.9 ~8335=21, ~10972=17...(7) HZ PHE 99 - HG3 GLU 101 far 0 98 0 - 8.3-9.0 HZ PHE 99 - HG2 GLU 101 far 0 98 0 - 9.9-10.7 Violated in 0 structures by 0.00 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 1.9-2.6 8223=100, 941/8221=61...(16) HA PHE 104 - HA VAL 102 far 0 81 0 - 6.8-7.1 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 5 assignments used, quality = 1.00: QG1 VAL 76 + QG1 VAL 102 OK 100 100 100 100 2.6-3.4 2.1/8505=98, ~10211=54...(17) QG1 VAL 14 + QG1 VAL 102 OK 100 100 100 100 2.7-3.6 2.1/8095=90, 10853=70...(16) HB2 LEU 15 - QG1 VAL 102 far 0 96 0 - 7.1-8.0 QG1 VAL 25 - QG1 VAL 102 far 0 71 0 - 7.2-8.3 QG2 THR 74 - QG1 VAL 102 far 0 92 0 - 7.6-9.1 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 12 assignments used, quality = 0.94: HA ALA 73 + QG2 VAL 102 OK 94 96 100 97 3.3-4.5 8078/10212=71...(12) HB3 TRP 16 - QD2 LEU 17 far 0 74 0 - 5.9-7.7 HB2 PHE 79 - QG2 VAL 102 far 0 100 0 - 6.0-7.5 HB3 SER 105 - QD2 LEU 17 far 0 76 0 - 6.9-15.9 HA LYS 98 - QG2 VAL 102 far 0 96 0 - 7.0-7.6 HB2 SER 105 - QD2 LEU 17 far 0 77 0 - 7.9-15.4 HA ARG 44 - QD2 LEU 17 far 0 63 0 - 8.5-12.3 HB3 TRP 16 - QG2 VAL 102 far 0 94 0 - 8.6-11.0 HA3 GLY 97 - QG2 VAL 102 far 0 81 0 - 8.7-9.5 HA TRP 80 - QG2 VAL 102 far 0 85 0 - 8.9-9.9 HA TRP 80 - QD2 LEU 17 far 0 66 0 - 9.5-10.7 HB2 SER 105 - QG2 VAL 102 far 0 96 0 - 9.7-11.6 Violated in 5 structures by 0.05 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 2.0-3.0 1.8/10216=85, 10166=42...(16) HB3 PHE 41 - QD2 LEU 17 far 0 83 0 - 6.9-9.0 HB2 ASN 68 - QG2 VAL 102 far 0 75 0 - 8.0-9.5 HB3 ASN 68 - QG2 VAL 102 far 0 75 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 10713 from cnoeabs.peaks (1.48, 1.87, 32.73 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.94: HD2 LYS 13 + HB VAL 103 OK 85 100 85 100 2.0-8.0 8798=60, ~8801=40...(22) HD3 LYS 13 + HB VAL 103 OK 60 100 60 100 2.9-7.9 1.8/8798=50, 8798=40...(23) Violated in 7 structures by 0.39 A. Peak 10714 from cnoeabs.peaks (1.60, 1.87, 32.73 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.88: HB3 LYS 13 + HB VAL 103 OK 80 100 80 100 3.3-6.1 3.0/10228=72...(17) HB ILE 11 + HB VAL 103 OK 42 68 70 89 3.6-7.6 ~10720=50, 2.1/8055=35...(10) Violated in 7 structures by 0.15 A. Peak 10715 from cnoeabs.peaks (1.13, 0.87, 20.65 ppm; 3.24 A): 4 out of 21 assignments used, quality = 0.95: HG2 LYS 13 + QG1 VAL 103 OK 81 91 90 99 2.0-5.2 8538=43, 3.0/10716=38...(26) HG3 LYS 13 + QG1 VAL 103 OK 45 91 50 99 2.4-6.4 3.0/10716=38...(25) QG2 THR 5 + QG1 VAL 6 OK 34 79 50 85 3.2-4.5 34/8660=50, 2.1/8659=34...(6) HG2 LYS 13 + QG2 VAL 103 OK 33 52 65 96 2.9-5.7 8538/2.1=29, 8538=26...(23) HB VAL 14 - QG1 VAL 103 far 15 100 15 - 3.6-6.9 HG3 LYS 13 - QG2 VAL 103 poor 13 52 25 - 3.0-6.5 HB VAL 14 - QG2 VAL 103 far 3 63 5 - 3.2-6.6 QG2 THR 5 - QG2 VAL 6 far 0 69 0 - 5.1-5.8 QD1 LEU 36 - QG2 VAL 6 far 0 57 0 - 6.4-9.1 QD1 LEU 36 - QG1 VAL 6 far 0 66 0 - 6.4-10.3 HG3 ARG 66 - QG1 VAL 6 far 0 80 0 - 8.2-17.4 HG LEU 51 - QG1 VAL 103 far 0 95 0 - 8.3-12.9 QD1 LEU 36 - QG1 VAL 103 far 0 90 0 - 8.6-10.9 QD1 LEU 36 - QG2 VAL 103 far 0 51 0 - 8.6-11.7 HB2 LEU 51 - QG2 VAL 103 far 0 49 0 - 8.9-13.3 HG3 ARG 66 - QG2 VAL 6 far 0 70 0 - 9.0-15.7 HB2 LYS 98 - QG2 VAL 103 far 0 54 0 - 9.2-11.8 HB2 LEU 51 - QG1 VAL 103 far 0 87 0 - 9.5-12.6 HG LEU 51 - QG2 VAL 103 far 0 56 0 - 9.6-13.1 HD3 LYS 98 - QG2 VAL 103 far 0 58 0 - 9.7-12.5 HB2 LYS 98 - QG1 VAL 103 far 0 93 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (1.29, 0.87, 20.65 ppm; 4.03 A): 1 out of 15 assignments used, quality = 0.56: HB2 LYS 13 + QG1 VAL 103 OK 56 93 60 100 3.9-6.9 1.8/8796=60...(24) HB2 LYS 13 - QG2 VAL 103 far 8 54 15 - 4.1-7.0 HB ILE 61 - QG1 VAL 6 far 0 73 0 - 5.6-12.9 HB ILE 61 - QG2 VAL 6 far 0 63 0 - 5.9-12.3 HG12 ILE 28 - QG1 VAL 103 far 0 93 0 - 6.0-9.5 HG12 ILE 28 - QG2 VAL 103 far 0 54 0 - 6.2-9.5 HG12 ILE 28 - QG2 VAL 6 far 0 60 0 - 7.5-8.8 QB ALA 93 - QG1 VAL 103 far 0 88 0 - 7.7-11.5 HG2 LYS 58 - QG1 VAL 6 far 0 78 0 - 7.9-14.1 HB3 LYS 98 - QG2 VAL 103 far 0 52 0 - 8.7-10.9 QB ALA 93 - QG2 VAL 103 far 0 50 0 - 8.8-11.8 HG2 LYS 58 - QG2 VAL 6 far 0 68 0 - 8.8-13.5 HG2 ARG 66 - QG1 VAL 6 far 0 80 0 - 9.0-17.0 HG12 ILE 28 - QG1 VAL 6 far 0 70 0 - 9.0-11.2 HB3 LYS 98 - QG1 VAL 103 far 0 91 0 - 9.2-11.0 Violated in 19 structures by 0.75 A. Peak 10717 from cnoeabs.peaks (1.47, 0.87, 20.65 ppm; 3.51 A): 4 out of 16 assignments used, quality = 0.97: HD2 LYS 13 + QG1 VAL 103 OK 84 100 85 99 1.9-5.2 3.0/8801=52, 8799=41...(23) HD3 LYS 13 + QG1 VAL 103 OK 60 100 60 99 1.9-5.1 3.0/8801=52, 3.0/8806=40...(22) HD2 LYS 13 + QG2 VAL 103 OK 37 63 60 98 1.9-7.0 8798/2.1=36, 8799/2.1=31...(23) HD3 LYS 13 + QG2 VAL 103 OK 28 63 45 98 2.0-7.3 ~8801=28, ~10832=26...(23) HG3 LYS 58 - QG1 VAL 6 far 0 79 0 - 6.7-12.8 HB2 LEU 109 - QG1 VAL 103 far 0 100 0 - 6.9-18.8 HG3 LYS 58 - QG2 VAL 6 far 0 69 0 - 7.4-12.0 HB2 LEU 36 - QG1 VAL 103 far 0 97 0 - 7.9-10.6 HB2 LEU 36 - QG2 VAL 103 far 0 58 0 - 7.9-11.5 HB2 LEU 36 - QG2 VAL 6 far 0 65 0 - 8.4-10.6 HB2 LEU 109 - QG2 VAL 103 far 0 63 0 - 8.5-19.3 HB3 LEU 51 - QG1 VAL 103 far 0 98 0 - 9.2-13.0 HB2 LEU 36 - QG1 VAL 6 far 0 74 0 - 9.3-12.3 QB ALA 57 - QG1 VAL 6 far 0 53 0 - 9.4-14.3 QB ALA 57 - QG2 VAL 6 far 0 46 0 - 9.8-13.9 HB3 LEU 51 - QG2 VAL 103 far 0 60 0 - 10.0-13.6 Violated in 6 structures by 0.12 A. Peak 10718 from cnoeabs.peaks (1.60, 0.87, 20.65 ppm; 4.36 A): 4 out of 27 assignments used, quality = 0.99: HB3 LYS 13 + QG1 VAL 103 OK 95 100 95 100 3.2-6.4 1.8/10716=85, 8796=79...(24) HB ILE 11 + QG1 VAL 103 OK 57 81 95 74 2.2-5.5 ~10720=45, 10714/2.1=23...(9) HB3 LYS 13 + QG2 VAL 103 OK 28 63 45 100 3.0-6.5 8796/2.1=64, ~10716=57...(20) HB ILE 11 + QG2 VAL 103 OK 27 44 95 65 2.2-5.4 2.9/10720=28...(7) QB ALA 62 - QG2 VAL 6 lone 1 51 40 5 3.5-8.6 9647/10877=5 QB ALA 62 - QG1 VAL 6 lone 0 59 35 2 2.2-9.4 HB ILE 28 - QG2 VAL 6 far 0 62 0 - 6.0-7.1 HD2 LYS 31 - QG2 VAL 6 far 0 58 0 - 6.6-14.2 HD2 LYS 31 - QG1 VAL 6 far 0 67 0 - 7.2-16.1 HD3 LYS 31 - QG2 VAL 6 far 0 58 0 - 7.6-13.9 HB ILE 28 - QG1 VAL 6 far 0 72 0 - 7.8-9.4 HB ILE 28 - QG1 VAL 103 far 0 95 0 - 7.9-11.0 HB ILE 28 - QG2 VAL 103 far 0 56 0 - 7.9-11.1 HD2 LYS 58 - QG1 VAL 6 far 0 71 0 - 8.1-14.6 HD2 LYS 58 - QG2 VAL 6 far 0 61 0 - 8.3-13.6 HD3 LYS 31 - QG1 VAL 6 far 0 67 0 - 8.6-16.2 HB2 ARG 66 - QG1 VAL 6 far 0 74 0 - 8.7-16.1 HB2 ARG 66 - QG2 VAL 6 far 0 65 0 - 8.8-14.1 HG LEU 36 - QG2 VAL 6 far 0 37 0 - 9.0-12.4 HB2 LEU 55 - QG2 VAL 6 far 0 70 0 - 9.1-14.6 HG13 ILE 77 - QG2 VAL 103 far 0 42 0 - 9.1-11.6 HB2 LEU 55 - QG1 VAL 6 far 0 80 0 - 9.2-15.8 HG13 ILE 67 - QG1 VAL 6 far 0 80 0 - 9.2-17.5 HG13 ILE 77 - QG1 VAL 103 far 0 77 0 - 9.3-11.6 HG LEU 36 - QG1 VAL 103 far 0 63 0 - 9.3-12.2 HG LEU 36 - QG2 VAL 103 far 0 33 0 - 9.4-13.0 HG LEU 36 - QG1 VAL 6 far 0 44 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 10719 from cnoeabs.peaks (1.11, 0.90, 21.00 ppm; 3.04 A): 2 out of 17 assignments used, quality = 0.54: HG2 LYS 13 + QG2 VAL 103 OK 38 68 60 93 2.9-5.7 8538/2.1=19, ~10716=18...(25) HG2 LYS 13 + QG1 VAL 103 OK 27 36 80 94 2.0-5.2 3.9/8801=22, 8538=22...(22) HG3 LYS 13 - QG2 VAL 103 poor 17 68 25 - 3.0-6.5 HG3 LYS 13 - QG1 VAL 103 poor 14 36 40 - 2.4-6.4 HB VAL 14 - QG1 VAL 103 far 6 61 10 - 3.6-6.9 HB VAL 14 - QG2 VAL 103 far 5 99 5 - 3.2-6.6 HG LEU 51 - QG1 VAL 103 far 0 63 0 - 8.3-12.9 QD1 LEU 36 - QG1 VAL 103 far 0 34 0 - 8.6-10.9 QD1 LEU 36 - QG2 VAL 103 far 0 65 0 - 8.6-11.7 QG2 THR 8 - QG1 VAL 103 far 0 42 0 - 8.7-11.4 QG2 THR 8 - QG2 VAL 103 far 0 77 0 - 8.7-11.7 HB2 LEU 51 - QG2 VAL 103 far 0 99 0 - 8.9-13.3 HB2 LYS 98 - QG2 VAL 103 far 0 71 0 - 9.2-11.8 HB2 LEU 51 - QG1 VAL 103 far 0 61 0 - 9.5-12.6 HG LEU 51 - QG2 VAL 103 far 0 100 0 - 9.6-13.1 HD3 LYS 98 - QG2 VAL 103 far 0 100 0 - 9.7-12.5 HB2 LYS 98 - QG1 VAL 103 far 0 38 0 - 9.7-11.5 Violated in 11 structures by 0.13 A. Peak 10720 from cnoeabs.peaks (1.42, 0.90, 21.00 ppm; 3.88 A): 0 out of 6 assignments used, quality = 0.00: HG13 ILE 11 - QG2 VAL 103 poor 18 100 35 52 4.3-7.1 2.9/10722=19, ~8055=13...(7) HG13 ILE 11 - QG1 VAL 103 poor 13 64 20 - 4.4-7.1 HB2 LEU 36 - QG1 VAL 103 far 0 32 0 - 7.9-10.6 HB2 LEU 36 - QG2 VAL 103 far 0 61 0 - 7.9-11.5 QB ALA 47 - QG1 VAL 103 far 0 62 0 - 9.3-11.7 QB ALA 47 - QG2 VAL 103 far 0 100 0 - 9.3-11.5 Violated in 20 structures by 0.81 A. Peak 10721 from cnoeabs.peaks (1.48, 0.90, 21.00 ppm; 3.78 A): 4 out of 10 assignments used, quality = 0.95: HD2 LYS 13 + QG2 VAL 103 OK 60 100 60 99 1.9-7.0 3.0/10719=41...(23) HD2 LYS 13 + QG1 VAL 103 OK 57 64 90 99 1.9-5.2 3.0/8801=45, 8798/2.1=41...(22) HD3 LYS 13 + QG2 VAL 103 OK 50 100 50 99 2.0-7.3 3.0/10719=41, ~8801=33...(24) HD3 LYS 13 + QG1 VAL 103 OK 41 64 65 99 1.9-5.1 3.0/8801=45...(20) HB2 LEU 109 - QG1 VAL 103 far 0 64 0 - 6.9-18.8 HB2 LEU 36 - QG1 VAL 103 far 0 55 0 - 7.9-10.6 HB2 LEU 36 - QG2 VAL 103 far 0 94 0 - 7.9-11.5 HB2 LEU 109 - QG2 VAL 103 far 0 100 0 - 8.5-19.3 HB3 LEU 51 - QG1 VAL 103 far 0 62 0 - 9.2-13.0 HB3 LEU 51 - QG2 VAL 103 far 0 99 0 - 10.0-13.6 Violated in 2 structures by 0.06 A. Peak 10722 from cnoeabs.peaks (1.61, 0.90, 21.00 ppm; 3.99 A): 4 out of 8 assignments used, quality = 0.90: HB3 LYS 13 + QG1 VAL 103 OK 59 62 95 100 3.2-6.4 8796=63, 4.6/10221=43...(23) HB ILE 11 + QG2 VAL 103 OK 56 87 80 80 2.2-5.4 2.9/10720=63, ~8055=19...(7) HB3 LYS 13 + QG2 VAL 103 OK 30 100 30 100 3.0-6.5 8796/2.1=56, ~10716=48...(20) HB ILE 11 + QG1 VAL 103 OK 25 49 80 64 2.2-5.5 ~10720=37, ~8055=19...(8) HB ILE 28 - QG1 VAL 103 far 0 59 0 - 7.9-11.0 HB ILE 28 - QG2 VAL 103 far 0 98 0 - 7.9-11.1 HG13 ILE 77 - QG2 VAL 103 far 0 70 0 - 9.1-11.6 HG13 ILE 77 - QG1 VAL 103 far 0 37 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 10725 from cnoeabs.peaks (2.94, 4.39, 61.97 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 104 + HA VAL 103 OK 93 99 95 99 4.5-5.8 4.1/8530=69...(12) HB3 PHE 104 - HA VAL 103 far 5 100 5 - 4.5-5.6 Violated in 12 structures by 0.10 A. Peak 10728 from cnoeabs.peaks (7.91, 4.39, 61.97 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.71: HE21 GLN 96 + HA VAL 103 OK 71 99 85 84 2.5-7.7 1.7/11264=72, ~10222=32 Violated in 7 structures by 0.37 A. Peak 10729 from cnoeabs.peaks (7.17, 4.39, 61.97 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 104 + HA VAL 103 OK 98 100 100 98 2.9-4.6 2.5/10725=76...(11) HD1 TRP 16 - HA VAL 103 far 0 91 0 - 7.7-14.4 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 = 0.92: HA PHE 104 + HB2 SER 105 OK 72 100 80 90 4.1-5.7 2921/3.9=61...(9) HA PHE 104 + HB3 SER 105 OK 71 100 80 89 4.3-5.7 2921/3.9=61...(8) Violated in 2 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 4.3-4.5 2921/3.0=78...(8) Violated in 12 structures by 0.01 A. Peak 10734 from cnoeabs.peaks (0.84, 2.78, 38.41 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 109 + HB2 ASN 108 OK 97 100 100 97 1.9-4.6 10736/2976=74...(4) HG LEU 15 - HB2 ASN 108 far 5 100 5 - 4.0-24.6 QD2 LEU 17 - HB2 ASN 108 far 5 100 5 - 5.3-24.9 QG1 VAL 103 - HB2 ASN 108 far 4 84 5 - 5.2-15.9 QD1 LEU 17 - HB2 ASN 108 far 0 99 0 - 6.4-24.6 QG2 ILE 11 - HB2 ASN 108 far 0 100 0 - 8.6-19.8 QG2 VAL 25 - HB2 ASN 108 far 0 100 0 - 9.5-20.6 QD1 LEU 12 - HB2 ASN 108 far 0 100 0 - 9.9-19.1 Violated in 12 structures by 0.02 A. Peak 10735 from cnoeabs.peaks (0.84, 2.83, 38.41 ppm; 4.38 A): 1 out of 9 assignments used, quality = 0.97: QD1 LEU 109 + HB3 ASN 108 OK 97 100 100 97 2.5-4.4 10736/3.0=71...(5) HG LEU 15 - HB3 ASN 108 far 5 100 5 - 5.1-25.8 QG1 VAL 103 - HB3 ASN 108 far 0 70 0 - 5.4-16.3 QD2 LEU 17 - HB3 ASN 108 far 0 100 0 - 6.0-25.8 QD1 LEU 17 - HB3 ASN 108 far 0 100 0 - 6.7-25.6 QG2 ILE 11 - HB3 ASN 108 far 0 97 0 - 8.8-20.0 QG2 ILE 23 - HB3 ASN 108 far 0 70 0 - 9.8-21.9 QG2 VAL 25 - HB3 ASN 108 far 0 99 0 - 9.9-20.7 QD1 LEU 12 - HB3 ASN 108 far 0 99 0 - 10.0-20.0 Violated in 3 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (0.84, 4.69, 53.02 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 109 + HA ASN 108 OK 89 100 100 89 2.3-4.1 10735/3.0=49...(4) QD2 LEU 17 - HA ASN 108 far 5 100 5 - 4.6-24.2 QD1 LEU 17 - HA ASN 108 far 0 100 0 - 5.1-23.7 HG LEU 15 - HA ASN 108 far 0 100 0 - 5.1-23.7 QG1 VAL 103 - HA ASN 108 far 0 77 0 - 7.4-15.2 Violated in 4 structures by 0.03 A. Peak 10737 from cnoeabs.peaks (0.84, 3.87, 63.52 ppm; 4.06 A): 0 out of 13 assignments used, quality = 0.00: QG1 VAL 6 - HB3 SER 4 far 15 100 15 - 4.1-8.0 QD1 LEU 109 - HB3 SER 107 far 9 59 15 - 3.6-8.4 QD2 LEU 17 - HB3 SER 107 far 6 58 10 - 4.7-23.5 QD1 LEU 109 - HB2 SER 107 far 5 50 10 - 3.6-9.0 HG LEU 15 - HB3 SER 107 far 3 59 5 - 4.7-23.3 HG LEU 15 - HB2 SER 107 far 3 50 5 - 3.2-22.1 QD2 LEU 17 - HB2 SER 107 far 2 50 5 - 4.5-22.4 QD1 LEU 17 - HB3 SER 107 far 0 59 0 - 5.7-23.4 QD1 LEU 17 - HB2 SER 107 far 0 51 0 - 5.8-22.3 QG2 VAL 6 - HB3 SER 4 far 0 100 0 - 6.4-9.3 QG1 VAL 103 - HB2 SER 107 far 0 29 0 - 6.7-13.2 QG1 VAL 103 - HB3 SER 107 far 0 34 0 - 7.2-13.8 QG2 ILE 11 - HB2 SER 107 far 0 46 0 - 9.8-17.6 Violated in 16 structures by 0.69 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: QD1 LEU 109 - HA SER 107 far 5 98 5 - 4.5-7.7 QG2 VAL 6 - HA SER 9 far 4 89 5 - 4.3-6.7 QD1 LEU 51 - HA TYR 39 far 0 32 0 - 4.7-7.3 QG1 VAL 6 - HA SER 4 far 0 99 0 - 5.1-6.9 QG1 VAL 6 - HA SER 9 far 0 87 0 - 5.4-9.1 QD1 LEU 109 - HA TYR 39 far 0 41 0 - 5.6-20.8 QG2 ILE 23 - HA TYR 39 far 0 27 0 - 5.7-6.1 HG LEU 15 - HA SER 107 far 0 98 0 - 5.7-21.3 QD1 LEU 12 - HA TYR 39 far 0 39 0 - 6.0-7.0 QD2 LEU 17 - HA SER 107 far 0 97 0 - 6.5-21.9 QG2 VAL 25 - HA TYR 39 far 0 38 0 - 6.7-7.2 QG2 ILE 11 - HA SER 9 far 0 80 0 - 6.8-7.4 HG LEU 15 - HA TYR 39 far 0 41 0 - 7.1-9.1 QD1 LEU 17 - HA SER 107 far 0 99 0 - 7.2-21.8 QG2 VAL 6 - HA SER 4 far 0 100 0 - 7.3-8.3 QD1 LEU 17 - HA TYR 39 far 0 42 0 - 7.5-8.7 QG1 VAL 103 - HA SER 107 far 0 59 0 - 7.8-12.4 QG1 VAL 103 - HA TYR 39 far 0 20 0 - 8.1-10.9 QG2 VAL 25 - HA SER 9 far 0 84 0 - 8.6-8.8 QD2 LEU 17 - HA TYR 39 far 0 40 0 - 9.3-11.0 QG1 VAL 103 - HA SER 9 far 0 49 0 - 9.4-12.9 QD1 LEU 51 - HA SER 9 far 0 72 0 - 9.6-13.1 QG2 VAL 102 - HA TYR 39 far 0 42 0 - 9.9-11.2 Violated in 20 structures by 0.41 A. Peak 10739 from cnoeabs.peaks (7.64, 0.75, 23.00 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.93: HD21 ASN 108 + QD2 LEU 109 OK 93 100 100 93 2.9-4.4 10740/2.1=72, ~10741=44...(4) HD21 ASN 20 - QD2 LEU 109 far 0 100 0 - 7.5-27.0 HE21 GLN 19 - QD2 LEU 109 far 0 100 0 - 9.6-29.4 Violated in 5 structures by 0.02 A. Peak 10740 from cnoeabs.peaks (7.64, 0.84, 24.66 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.99: HD21 ASN 108 + QD1 LEU 109 OK 99 100 100 99 1.8-4.2 10739/2.1=73...(5) HD21 ASN 20 - QD1 LEU 109 far 0 100 0 - 6.7-25.8 HE21 GLN 19 - QD1 LEU 109 far 0 99 0 - 7.8-28.0 HE22 GLN 96 - QD1 LEU 109 far 0 100 0 - 8.6-18.0 HE3 TRP 16 - QD1 LEU 109 far 0 59 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (6.97, 0.84, 24.66 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.96: HD22 ASN 108 + QD1 LEU 109 OK 96 96 100 100 2.8-4.8 1.7/10740=92...(6) QE PHE 41 - QD1 LEU 109 far 15 100 15 - 3.2-22.0 HE22 GLN 19 - QD1 LEU 109 far 0 70 0 - 9.3-28.1 Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (6.90, 4.11, 53.53 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.84: H TRP 60 + HA LYS 58 OK 84 85 100 98 3.4-3.6 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 99 100 100 2.7-3.7 6790/9618=93...(8) H ASP 65 + HB2 ARG 66 OK 61 62 100 100 5.3-6.2 6848/3.9=97, 6849/4.7=77...(4) HH2 TRP 80 + HB3 LYS 84 OK 31 49 70 91 4.5-7.3 10906/5.0=52...(8) HZ PHE 104 - HG13 ILE 77 far 0 59 0 - 7.6-9.8 H TRP 60 - HB2 ARG 66 far 0 63 0 - 8.5-10.2 QD PHE 41 - HG13 ILE 77 far 0 42 0 - 8.8-10.8 HH2 TRP 80 - HG13 ILE 77 far 0 63 0 - 9.5-12.9 H ASP 65 - HB3 LYS 58 far 0 99 0 - 9.8-11.1 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 3.3-4.3 9585=99, 9600/3.0=94...(17) 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 2.4-4.4 9595/3.0=97, 9600=96...(18) 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...(21) HE1 TRP 60 - HB2 ARG 66 far 0 64 0 - 9.9-11.5 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 2.1-5.0 9594=89, 9596/1.8=88...(22) Violated in 7 structures by 0.02 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 2.3-4.5 9596=100, 9594/1.8=100...(24) 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 3.8-5.4 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 = 0.87: HG12 ILE 61 + HA LYS 58 OK 78 98 80 100 4.1-7.4 ~9545=59, 2.1/9632=56...(32) HG13 ILE 61 + HA LYS 58 OK 43 95 45 100 4.8-6.8 ~9545=59, 2.1/9632=56...(32) 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 = 0.92: HG12 ILE 61 + HD2 LYS 58 OK 79 99 80 100 2.4-6.5 2.1/9396=85, ~10768=62...(29) HG13 ILE 61 + HD2 LYS 58 OK 60 100 60 100 3.1-6.2 2.1/9396=85, ~10768=62...(29) HG12 ILE 61 - HG13 ILE 67 far 0 82 0 - 8.5-11.0 HG13 ILE 61 - HG13 ILE 67 far 0 84 0 - 8.8-10.1 Violated in 8 structures by 0.23 A. Peak 10763 from cnoeabs.peaks (0.04, 1.36, 28.83 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 61 + HD3 LYS 58 OK 100 100 100 100 2.3-5.0 2.1/8375=82, ~9396=61...(29) HG13 ILE 61 + HD3 LYS 58 OK 79 99 80 100 2.8-5.5 2.1/8375=82, ~9396=61...(29) Violated in 0 structures by 0.00 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 4.4-6.4 2.1/9549=99, ~9550=80...(41) HG12 ILE 61 + HG2 LYS 58 OK 88 98 90 100 2.7-6.8 2.1/9549=99, ~9550=80...(41) Violated in 1 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 1.9-4.7 2.1/9548=93, ~9547=70...(36) HG12 ILE 61 + HB3 LYS 58 OK 96 96 100 100 1.8-5.4 2.1/9548=93, ~9547=70...(36) HG13 ILE 61 + HB2 ARG 66 OK 48 60 80 100 4.1-6.4 ~9713=47, ~8369=47...(19) HG12 ILE 61 + HB2 ARG 66 OK 29 57 50 100 4.5-6.8 ~9713=47, ~8369=47...(18) 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: QB ALA 62 + HG13 ILE 61 OK 100 100 100 100 5.1-6.5 8393/3.2=96, 8389/3.8=93...(15) QB ALA 62 + HG12 ILE 61 OK 100 100 100 100 5.1-6.6 8393/3.2=96, 8389/3.8=93...(15) HB3 LYS 58 + HG13 ILE 61 OK 95 95 100 100 1.9-4.7 9548/2.1=94, ~9547=81...(38) HB3 LYS 58 + HG12 ILE 61 OK 94 94 100 100 1.8-5.4 9548/2.1=94, ~9547=81...(37) HB2 ARG 66 + HG13 ILE 61 OK 93 93 100 100 4.1-6.4 ~9713=59, ~8369=59...(19) HG LEU 36 + HG13 ILE 61 OK 85 100 85 100 5.5-6.8 ~8249=92, ~8251=92...(12) HB2 ARG 66 + HG12 ILE 61 OK 69 93 75 100 4.5-6.8 ~9713=59, ~8369=59...(19) HB2 LEU 55 + HG12 ILE 61 OK 69 69 100 100 2.4-5.8 ~8351=75, ~8380=70...(27) HB2 LEU 55 + HG13 ILE 61 OK 66 70 95 100 2.0-7.0 ~8351=75, ~8380=70...(27) HG LEU 36 + HG12 ILE 61 OK 55 100 55 100 5.1-7.6 ~8249=92, ~8251=92...(11) HG13 ILE 67 - HG12 ILE 61 far 0 80 0 - 8.5-11.0 HG13 ILE 67 - HG13 ILE 61 far 0 81 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 10767 from cnoeabs.peaks (1.33, 0.03, 25.69 ppm; 5.69 A): 2 out of 4 assignments used, quality = 0.94: HD3 LYS 58 + HG13 ILE 61 OK 75 75 100 100 2.8-5.5 10768/2.1=100, ~9396=87...(31) HD3 LYS 58 + HG12 ILE 61 OK 75 75 100 100 2.3-5.0 10768/2.1=100, ~9396=87...(31) HG2 ARG 66 - HG12 ILE 61 far 3 59 5 - 6.2-8.8 HG2 ARG 66 - HG13 ILE 61 far 0 59 0 - 6.7-8.7 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 1.8-3.2 1.8/9396=67, 9551=60...(30) HG2 ARG 66 - QD1 ILE 61 far 0 68 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 10770 from cnoeabs.peaks (5.37, 0.80, 17.01 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 14 + QG2 ILE 23 OK 97 100 100 97 2.5-3.4 10317/6294=46...(15) HG1 THR 37 - QG2 ILE 23 far 0 100 0 - 7.5-8.5 HA VAL 14 - QG2 ILE 90 far 0 88 0 - 8.3-14.1 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 = 0.99: HA ALA 24 + HB ILE 23 OK 99 99 100 100 4.1-4.3 3.0/6293=98, 8956/3.0=82...(16) HA ALA 47 + HB ILE 23 OK 54 68 80 99 6.2-7.1 ~8305=75, ~8303=74...(6) HA VAL 102 - HB ILE 23 far 0 91 0 - 7.4-8.3 HA SER 38 - HB ILE 23 far 0 88 0 - 8.9-9.6 HB THR 74 - HB ILE 23 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10772 from cnoeabs.peaks (4.25, 5.51, 58.30 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 24 + HA ILE 23 OK 100 100 100 100 4.5-4.6 3.0/6292=100, 8956=99...(15) HA ALA 47 - HA ILE 23 far 0 90 0 - 7.1-8.0 HA VAL 102 - HA ILE 23 far 0 99 0 - 7.7-8.9 HA SER 38 - HA ILE 23 far 0 99 0 - 8.1-8.9 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 = 0.99: QD TYR 39 + HA ILE 23 OK 99 100 100 100 3.1-6.2 8134/4.9=80...(8) Violated in 5 structures by 0.03 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 1.9-5.9 10860/2.6=95...(9) QG2 VAL 76 - HD1 TRP 42 far 0 100 0 - 8.5-12.3 Violated in 1 structures by 0.01 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 3.8-5.1 2.9/8294=98, ~9267=62...(16) QB ALA 47 + HA TRP 42 OK 89 90 100 100 3.6-5.1 2.9/9290=78, 9282/4.7=68...(8) HG2 PRO 43 + HA TRP 42 OK 72 75 100 96 4.8-5.4 4.8/9255=76...(5) HB ILE 77 - HA TRP 42 far 0 98 0 - 9.0-10.6 HB3 LEU 51 - HA TRP 42 far 0 68 0 - 9.8-12.9 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 4.0-5.6 9972/8117=68...(12) QG2 ILE 77 + HB2 TRP 42 OK 99 99 100 100 4.3-5.6 9967/3.9=67...(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 1.8-4.6 4.5=100 HZ2 TRP 80 - HA TRP 42 far 15 98 15 - 5.7-10.3 HZ PHE 41 - HA TRP 42 far 0 99 0 - 8.9-9.7 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 2.9-4.7 6532/9255=92...(6) HB3 PRO 43 + HA TRP 42 OK 92 92 100 100 4.2-4.7 4.5=100 HB2 GLN 50 - HA TRP 42 far 0 100 0 - 8.0-10.0 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 2.3-4.3 9263=100, 6561/9262=91...(10) HE22 GLN 49 - HE3 TRP 42 far 0 85 0 - 8.6-11.0 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 = 0.97: QB ALA 73 + QD1 ILE 77 OK 92 99 100 92 1.9-2.9 8494=39, 8057/8546=35...(12) 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 - 5.8-7.0 HG2 ARG 44 - QD1 ILE 77 far 0 59 0 - 8.3-11.7 HG3 ARG 44 - QD1 ILE 77 far 0 63 0 - 8.9-12.0 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 = 0.93: QB ALA 47 + QD1 ILE 77 OK 93 95 100 98 2.1-3.4 8304=67, 8303/8546=47...(13) HB3 LYS 52 - QD1 ILE 77 far 0 96 0 - 7.0-9.3 HG LEU 70 - QD1 ILE 77 far 0 95 0 - 7.2-7.9 HD3 LYS 84 - QD1 ILE 77 far 0 59 0 - 9.7-13.8 HG3 LYS 84 - QD1 ILE 77 far 0 68 0 - 9.9-13.8 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 = 1.00: HE1 TRP 42 + QG2 ILE 77 OK 100 100 100 100 2.2-6.6 2.8/9966=87...(8) Violated in 1 structures by 0.03 A. Peak 10801 from cnoeabs.peaks (5.30, 1.15, 23.43 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.53: HA ASP 26 + HG2 LYS 13 OK 34 98 45 78 4.4-6.9 3.0/8787=28, ~8787=16...(12) HA ASP 26 + HG3 LYS 13 OK 29 98 40 74 4.3-7.0 3.0/8787=24, ~8787=18...(11) HA PHE 10 - HG2 LYS 13 far 0 91 0 - 7.9-10.1 HA PHE 10 - HG3 LYS 13 far 0 91 0 - 7.9-10.5 Violated in 19 structures by 0.61 A. Peak 10802 from cnoeabs.peaks (5.28, 1.48, 28.30 ppm; 5.43 A): 3 out of 6 assignments used, quality = 0.77: HA ASP 26 + HD3 LYS 13 OK 58 61 100 94 4.3-5.9 10801/3.0=36...(14) HA PHE 104 + HD2 LYS 13 OK 30 85 55 63 3.5-10.0 10229/8798=37...(3) HA ASP 26 + HD2 LYS 13 OK 23 61 40 94 3.4-7.3 10801/3.0=36...(14) HA PHE 104 - HD3 LYS 13 poor 12 85 30 46 4.8-9.1 10229/8798=25...(3) HA THR 33 - HD3 LYS 13 far 0 88 0 - 8.1-11.2 HA THR 33 - HD2 LYS 13 far 0 88 0 - 8.6-10.9 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: HB2 GLN 27 + QD PHE 10 OK 99 99 100 100 2.6-3.8 3.0/9015=94...(21) HB3 GLN 27 + QD PHE 10 OK 99 99 100 100 3.3-5.2 3.0/9015=94...(21) HB VAL 69 + QD PHE 10 OK 70 100 70 100 5.3-6.6 ~8452=80, ~8453=78...(17) HB2 GLU 54 - QD PHE 10 far 0 98 0 - 6.7-7.7 HB VAL 6 - QD PHE 10 far 0 84 0 - 7.4-11.9 HB3 LEU 70 - QD PHE 10 far 0 93 0 - 9.1-10.4 HB2 GLN 72 - QD PHE 10 far 0 87 0 - 9.2-11.6 HB3 GLU 63 - QD PHE 10 far 0 85 0 - 9.5-10.1 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 2.5-3.4 3.0/10466=69...(10) 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 3.0-4.0 8818/8095=62, 10923=58...(20) HD1 TRP 16 - QG1 VAL 102 poor 15 77 20 - 4.8-10.5 Violated in 0 structures by 0.00 A. Peak 10829 from cnoeabs.peaks (7.20, 0.84, 22.84 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 104 - QG2 VAL 102 far 4 77 5 - 3.8-5.7 HZ3 TRP 80 - QD2 LEU 17 far 0 78 0 - 6.8-11.3 QD PHE 104 - QD2 LEU 17 far 0 58 0 - 8.0-12.0 Violated in 19 structures by 1.07 A. Peak 10830 from cnoeabs.peaks (6.96, 0.84, 22.84 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.89: QE PHE 41 + QD2 LEU 17 OK 81 83 100 97 3.0-4.5 ~10938=43, 8102/10210=35...(16) HE21 GLN 72 + QG2 VAL 102 OK 41 100 45 92 3.0-5.9 1.7/9886=52, 3.5/9868=28...(9) HZ PHE 99 - QG2 VAL 102 far 12 77 15 - 4.8-5.9 HE22 GLN 19 - QD2 LEU 17 far 10 64 15 - 2.3-9.1 HD22 ASN 108 - QD2 LEU 17 far 4 83 5 - 2.7-26.4 Violated in 4 structures by 0.01 A. Peak 10831 from cnoeabs.peaks (2.60, 0.90, 21.00 ppm; 5.42 A): 2 out of 6 assignments used, quality = 0.83: HE2 LYS 13 + QG1 VAL 103 OK 63 63 100 100 2.4-5.7 8801=75, 321/8796=50...(14) HE2 LYS 13 + QG2 VAL 103 OK 55 100 55 100 3.5-7.4 8801/2.1=100, ~10833=74...(15) HG3 GLN 72 - QG2 VAL 103 far 0 68 0 - 6.8-9.6 HG3 GLN 72 - QG1 VAL 103 far 0 36 0 - 7.3-10.8 HG3 GLU 75 - QG2 VAL 103 far 0 99 0 - 9.6-12.8 HG3 GLU 75 - QG1 VAL 103 far 0 61 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 10832 from cnoeabs.peaks (2.60, 0.87, 20.65 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.75: HE2 LYS 13 + QG1 VAL 103 OK 75 100 75 100 2.4-5.7 8801=100, 1.8/8806=67...(14) HE2 LYS 13 - QG2 VAL 103 poor 19 64 30 - 3.5-7.4 HG3 GLN 72 - QG2 VAL 103 far 0 32 0 - 6.8-9.6 HG3 GLN 72 - QG1 VAL 103 far 0 61 0 - 7.3-10.8 HG3 GLU 75 - QG2 VAL 103 far 0 62 0 - 9.6-12.8 HG3 GLU 75 - QG1 VAL 103 far 0 100 0 - 9.8-14.5 Violated in 12 structures by 0.51 A. Peak 10833 from cnoeabs.peaks (2.46, 0.87, 20.65 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.88: HE3 LYS 13 + QG1 VAL 103 OK 88 93 95 100 3.7-6.6 1.8/8801=95, 8806=74...(16) HE3 LYS 13 - QG2 VAL 103 poor 16 54 30 - 3.1-6.3 HB2 ASP 65 - QG1 VAL 6 far 4 78 5 - 5.3-11.8 HB2 ASP 65 - QG2 VAL 6 far 3 68 5 - 5.3-10.1 Violated in 1 structures by 0.11 A. Peak 10834 from cnoeabs.peaks (2.92, 0.90, 21.00 ppm; 5.29 A): 3 out of 6 assignments used, quality = 0.98: HB2 PHE 104 + QG2 VAL 103 OK 91 96 95 100 5.6-6.3 ~10233=61, 10725/3.2=59...(14) HB2 PHE 104 + QG1 VAL 103 OK 55 58 95 100 4.3-7.0 3.0/10231=83...(15) HB3 PHE 104 + QG1 VAL 103 OK 50 56 90 100 5.0-6.8 3.0/10231=83, ~10229=57...(15) HB3 PHE 104 - QG2 VAL 103 far 9 95 10 - 5.4-6.9 HB3 HIS 111 - QG1 VAL 103 far 0 42 0 - 9.8-21.2 HB2 ASN 71 - QG2 VAL 103 far 0 82 0 - 10.0-12.8 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 = 0.99: 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 24 82 30 98 5.6-6.6 3.6/10731=78...(5) Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (0.94, 3.81, 64.55 ppm; 4.91 A): 2 out of 8 assignments used, quality = 0.66: HB2 LEU 15 + HB3 SER 105 OK 51 95 55 98 4.1-14.2 3.0/10253=70...(9) HB2 LEU 15 + HB2 SER 105 OK 32 95 35 96 3.2-13.0 ~10253=50, ~11143=36...(9) QG1 VAL 14 - HB2 SER 105 far 10 99 10 - 5.6-9.5 QG1 VAL 14 - HB3 SER 105 far 0 99 0 - 5.9-10.1 QG1 VAL 76 - HB3 SER 105 far 0 100 0 - 8.1-12.3 QG1 VAL 76 - HB2 SER 105 far 0 100 0 - 8.2-11.5 QG1 VAL 25 - HB2 SER 105 far 0 68 0 - 9.9-15.3 HG13 ILE 28 - HB2 SER 105 far 0 97 0 - 10.0-16.9 Violated in 13 structures by 1.36 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 2.2-3.9 8213=78, ~9106=54...(12) HA LEU 70 + QD1 ILE 23 OK 76 95 85 95 4.6-5.5 2327/8057=61...(8) HA3 GLY 30 - QD1 ILE 11 far 0 88 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 10839 from cnoeabs.peaks (0.89, 1.18, 43.12 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 69 + HB2 LEU 12 OK 99 100 100 99 3.0-4.2 11219=79, 9814/1.8=73...(10) QD1 LEU 51 - HB2 LEU 12 far 3 68 5 - 4.5-6.2 QG1 VAL 103 - HB2 LEU 12 far 0 91 0 - 4.7-7.8 QG2 VAL 103 - HB2 LEU 12 far 0 100 0 - 4.9-7.3 QG2 ILE 67 - HB2 LEU 12 far 0 99 0 - 8.7-9.6 Violated in 7 structures by 0.08 A. Peak 10840 from cnoeabs.peaks (0.90, 1.86, 43.12 ppm; 3.41 A): 2 out of 4 assignments used, quality = 0.47: QG1 VAL 69 + HB3 LEU 12 OK 29 99 30 98 3.9-5.3 9814=75, 11219/1.8=66...(12) QG2 VAL 103 + HB3 LEU 12 OK 24 100 55 44 3.8-6.0 8587/11265=17...(5) QG1 VAL 103 - HB3 LEU 12 far 8 79 10 - 3.9-6.9 QG2 ILE 67 - HB3 LEU 12 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 0.57 A. Peak 10841 from cnoeabs.peaks (0.78, 1.86, 43.12 ppm; 4.37 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 69 - HB3 LEU 12 far 0 100 0 - 5.4-6.9 QG2 ILE 23 - HB3 LEU 12 far 0 82 0 - 6.1-6.7 QD1 ILE 23 - HB3 LEU 12 far 0 90 0 - 6.5-7.1 QD1 ILE 11 - HB3 LEU 12 far 0 99 0 - 6.5-6.6 QD2 LEU 109 - HB2 LEU 17 far 0 74 0 - 7.2-23.8 QD2 LEU 36 - HB3 LEU 12 far 0 97 0 - 8.2-9.3 QG2 ILE 23 - HB2 LEU 17 far 0 67 0 - 8.3-9.4 QG2 ILE 90 - HB2 LEU 17 far 0 88 0 - 9.3-12.6 Violated in 20 structures by 0.60 A. Peak 10842 from cnoeabs.peaks (0.78, 1.18, 43.12 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.90: QG2 VAL 69 + HB2 LEU 12 OK 90 100 90 100 4.1-5.5 2.1/10839=84, 10473=60...(13) QD1 ILE 23 - HB2 LEU 12 far 0 79 0 - 5.8-6.4 QG2 ILE 23 - HB2 LEU 12 far 0 92 0 - 6.0-6.6 QD1 ILE 11 - HB2 LEU 12 far 0 95 0 - 6.8-7.0 QD2 LEU 36 - HB2 LEU 12 far 0 100 0 - 7.1-8.2 QD1 ILE 67 - HB2 LEU 12 far 0 94 0 - 9.3-10.6 HB3 LEU 55 - HB2 LEU 12 far 0 97 0 - 9.6-11.2 Violated in 17 structures by 0.42 A. Peak 10843 from cnoeabs.peaks (1.97, 1.86, 43.12 ppm; 4.52 A): 2 out of 10 assignments used, quality = 0.99: HB2 GLN 72 + HB3 LEU 12 OK 95 95 100 100 3.2-4.8 8075/3.1=67, ~8476=50...(24) HB VAL 69 + HB3 LEU 12 OK 85 100 85 100 4.1-5.9 2.1/9814=88, ~11219=68...(11) HB3 GLU 101 - HB3 LEU 12 poor 17 81 80 26 4.3-6.1 8075/3.1=13, 10684/484=8...(4) HB3 GLN 19 - HB2 LEU 17 far 0 88 0 - 6.0-7.3 HB3 GLN 89 - HB2 LEU 17 far 0 75 0 - 8.4-13.3 HB3 LEU 70 - HB3 LEU 12 far 0 84 0 - 8.9-9.9 HG2 PRO 100 - HB3 LEU 12 far 0 98 0 - 8.9-10.4 HB3 PRO 100 - HB3 LEU 12 far 0 92 0 - 9.2-10.6 HB ILE 90 - HB2 LEU 17 far 0 84 0 - 9.7-14.5 HG13 ILE 90 - HB2 LEU 17 far 0 75 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (1.97, 1.18, 43.12 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 69 + HB2 LEU 12 OK 100 100 100 100 2.4-4.2 2.1/10839=100...(11) HB2 GLN 72 + HB2 LEU 12 OK 92 92 100 100 2.7-5.5 8075/3.1=81, ~8476=81...(24) HB3 GLU 101 - HB2 LEU 12 poor 20 85 85 27 5.5-7.2 8075/3.1=16, 10843/1.8=9 HB3 LEU 70 - HB2 LEU 12 far 0 88 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 10845 from cnoeabs.peaks (8.91, 0.85, 23.88 ppm; 2.99 A): 1 out of 10 assignments used, quality = 0.89: H ALA 24 + QD1 LEU 12 OK 89 99 100 90 2.4-3.2 8938=44, 6292/8155=33...(17) H ALA 24 - QD1 LEU 51 far 5 91 5 - 3.7-5.8 H ALA 24 - QG2 VAL 25 far 0 97 0 - 4.1-4.5 H ASN 71 - QD1 LEU 12 far 0 77 0 - 5.3-6.0 H ASN 71 - QG2 VAL 25 far 0 74 0 - 5.9-6.5 H ASN 71 - QD1 LEU 51 far 0 67 0 - 6.2-8.5 H LEU 15 - QD1 LEU 12 far 0 95 0 - 6.3-7.2 H LEU 15 - QD1 LEU 51 far 0 86 0 - 7.5-10.4 H LEU 15 - QG2 VAL 25 far 0 92 0 - 8.5-9.1 H TRP 80 - QD1 LEU 12 far 0 81 0 - 9.0-10.0 Violated in 7 structures by 0.04 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 100 100 100 100 4.4-4.9 10845/2.1=99...(10) H ASN 71 + QD2 LEU 12 OK 25 88 30 96 5.4-6.6 6990/9877=65...(6) H LEU 15 - QD2 LEU 12 far 0 87 0 - 6.1-7.1 H TRP 80 - QD2 LEU 12 far 0 68 0 - 7.9-8.7 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 2.5-3.4 10770=100, 6294/10317=86...(15) QG2 VAL 102 + HA VAL 14 OK 57 63 90 100 5.4-6.8 ~8095=79, ~8527=76...(13) HG LEU 15 + HA VAL 14 OK 37 59 100 62 5.7-6.6 6152/3.6=29, ~382=24...(4) QD1 LEU 17 - HA VAL 14 far 0 70 0 - 6.8-8.4 QD1 LEU 109 - HA VAL 14 far 0 59 0 - 7.1-16.4 QG2 ILE 90 - HA VAL 14 far 0 91 0 - 8.3-14.1 QD1 ILE 11 - HA VAL 14 far 0 65 0 - 9.4-10.2 QG2 VAL 69 - HA VAL 14 far 0 88 0 - 9.7-10.6 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 4.9-6.1 ~10930=84, 9955/3.2=84...(12) Violated in 1 structures by 0.01 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 2.7-4.1 3.0/8084=76, 2.1/8140=50...(14) 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 2.7-3.6 8095/2.1=98, 8528/2.1=71...(16) HG2 LYS 98 - QG1 VAL 14 far 0 99 0 - 6.7-9.9 QG1 VAL 102 - QG1 VAL 25 far 0 45 0 - 7.2-8.3 QG1 VAL 102 - QG2 THR 74 far 0 48 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (0.29, 0.50, 23.02 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + QG2 VAL 14 OK 100 100 100 100 1.9-3.1 9955=88, 8505/8527=52...(20) QG1 VAL 21 - QG2 VAL 14 far 0 93 0 - 4.6-5.7 HG2 LYS 98 - QG2 VAL 14 far 0 61 0 - 7.3-9.8 Violated in 1 structures by 0.00 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 4.7-6.7 ~11146=71, ~11145=61...(9) HE22 GLN 19 - HB3 LEU 17 far 10 96 10 - 5.9-9.5 HD22 ASN 108 - HB3 LEU 17 far 3 68 5 - 6.6-29.4 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 = 0.97: H VAL 103 + HB3 LEU 12 OK 83 88 100 95 3.1-4.8 7288=45, 2876/11265=41...(8) H ASP 18 + HB2 LEU 17 OK 74 75 100 99 1.9-2.8 4.6=90, 6663/3.0=32...(8) H ALA 73 + HB3 LEU 12 OK 38 85 45 100 5.0-6.1 8488/3.1=78, 8487/3.1=76...(19) H GLU 110 - HB2 LEU 17 far 0 97 0 - 7.8-32.2 H ILE 77 - HB3 LEU 12 far 0 73 0 - 8.4-9.6 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 2.7-3.4 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 = 0.90: HE1 TRP 42 + QG1 VAL 21 OK 90 98 95 97 1.9-7.2 10861/2.1=65...(9) Violated in 1 structures by 0.14 A. Peak 10861 from cnoeabs.peaks (11.11, 0.70, 22.15 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.63: HE1 TRP 42 + QG2 VAL 21 OK 63 100 65 96 4.3-9.6 10860/2.1=82, ~10714=43...(6) Violated in 10 structures by 0.66 A. Peak 10862 from cnoeabs.peaks (6.91, 0.31, 20.01 ppm; 4.58 A): 3 out of 5 assignments used, quality = 0.93: H LEU 17 + QG1 VAL 21 OK 75 99 95 80 4.9-5.6 8841/3.2=57...(4) HH2 TRP 80 + QG1 VAL 21 OK 61 68 95 95 3.8-6.6 4.3/8875=52...(8) QD PHE 41 + QG1 VAL 21 OK 26 99 45 59 4.4-6.2 4.6/9235=46, ~8698=12...(4) HZ PHE 99 - QG1 VAL 21 far 0 91 0 - 7.7-10.3 HE22 GLN 19 - QG1 VAL 21 far 0 85 0 - 9.3-10.7 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 = 0.98: HZ2 TRP 80 + QG1 VAL 21 OK 92 99 95 98 2.9-5.2 5.0/8875=36, ~10519=35...(15) HD1 TRP 42 + QG1 VAL 21 OK 69 79 90 97 1.9-5.9 2.6/10860=62...(9) HZ PHE 41 - QG1 VAL 21 far 0 71 0 - 6.7-9.0 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 = 0.78: H ALA 22 + QG2 VAL 21 OK 78 90 100 87 2.0-2.7 4.3=62, 576/3.2=44...(7) H ASN 78 - QG2 VAL 21 far 0 94 0 - 6.0-7.5 H ASP 18 - QG2 VAL 21 far 0 70 0 - 6.3-6.9 H ASP 82 - QG2 VAL 21 far 0 84 0 - 6.9-8.0 H TRP 48 - QG2 VAL 21 far 0 91 0 - 7.7-9.1 H THR 74 - QG2 VAL 21 far 0 59 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (6.91, 0.70, 22.15 ppm; 5.49 A): 2 out of 5 assignments used, quality = 0.99: H LEU 17 + QG2 VAL 21 OK 98 99 100 100 2.9-3.3 3.6/10988=78...(7) HH2 TRP 80 + QG2 VAL 21 OK 37 68 55 98 5.5-7.4 5.0/10520=54, ~10783=49...(9) QD PHE 41 - QG2 VAL 21 poor 18 99 60 30 4.7-6.7 ~8698=17, 10862/2.1=15 HZ PHE 99 - QG2 VAL 21 far 0 91 0 - 6.7-9.4 HE22 GLN 19 - QG2 VAL 21 far 0 85 0 - 8.9-10.7 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 2 assignments used, quality = 0.98: HB2 LYS 13 + QB ALA 24 OK 98 99 100 100 1.9-2.2 1.8/8797=80, 8795=74...(14) HG12 ILE 28 - QB ALA 24 far 0 82 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10867 from cnoeabs.peaks (1.60, 0.20, 23.38 ppm; 6.00 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 13 + QB ALA 24 OK 100 100 100 100 3.1-3.6 1.8/10866=95, 8797=85...(14) HB ILE 11 + QB ALA 24 OK 27 73 100 36 6.2-6.5 6119/8793=16...(4) HB2 GLN 50 - QB ALA 24 poor 17 84 20 - 6.7-8.5 HG LEU 36 - QB ALA 24 far 4 71 5 - 6.9-7.3 HG13 ILE 77 - QB ALA 24 far 0 84 0 - 8.0-8.8 HB2 LEU 55 - QB ALA 24 far 0 100 0 - 9.6-10.3 HD2 LYS 58 - QB ALA 24 far 0 90 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 10868 from cnoeabs.peaks (1.10, 1.97, 31.64 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.95: QG2 THR 8 + HB2 GLN 27 OK 91 91 100 100 3.1-4.5 8031=90, 8032/3.0=56...(13) QG2 THR 8 + HB3 GLN 27 OK 45 90 50 100 4.4-5.2 8031/1.8=77, 8032/3.0=56...(12) HG LEU 51 - HB VAL 69 far 12 79 15 - 4.3-5.6 HB2 LEU 51 - HB VAL 69 far 0 80 0 - 5.8-7.4 HG3 ARG 66 - HB VAL 69 far 0 59 0 - 6.0-8.5 QG2 THR 8 - HB2 LYS 31 far 0 76 0 - 7.4-10.5 HD3 LYS 98 - HB3 PRO 100 far 0 57 0 - 8.2-11.1 QG2 THR 8 - HB VAL 69 far 0 67 0 - 9.1-10.6 HG LEU 51 - HB3 GLN 27 far 0 100 0 - 9.7-12.5 HB VAL 14 - HB VAL 69 far 0 71 0 - 9.8-11.2 Violated in 4 structures by 0.02 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 2.7-3.8 9061/810=81, 8030/3.2=80...(9) HG12 ILE 11 - HA VAL 102 far 0 67 0 - 7.8-9.3 HG12 ILE 11 - HA VAL 29 far 0 95 0 - 8.2-9.4 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 6 assignments used, quality = 0.90: HD2 LYS 58 + QD1 LEU 36 OK 90 100 90 100 3.3-4.1 1.8/10873=71...(24) HB2 LEU 55 - QD1 LEU 36 far 0 92 0 - 4.8-6.8 HB2 ARG 66 - QD1 LEU 36 far 0 68 0 - 6.8-8.3 HB ILE 28 - QD1 LEU 36 far 0 100 0 - 7.5-8.5 HB ILE 11 - QD1 LEU 36 far 0 100 0 - 8.3-9.2 HB2 GLN 50 - QD1 LEU 36 far 0 100 0 - 9.7-11.5 Violated in 20 structures by 0.54 A. Peak 10872 from cnoeabs.peaks (1.63, 0.79, 25.52 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.68: HD2 LYS 58 + QD2 LEU 36 OK 59 99 60 100 3.7-5.2 10871/2.1=81...(28) HB2 LEU 55 + QD2 LEU 36 OK 23 81 30 94 3.5-5.3 3.1/8248=52, 3.0/9162=44...(14) HB ILE 11 - QD2 LEU 36 far 0 100 0 - 6.5-7.3 HB ILE 28 - QD2 LEU 36 far 0 98 0 - 6.5-7.6 HB2 GLN 50 - QD2 LEU 36 far 0 100 0 - 8.2-10.3 HB3 LYS 13 - QD2 LEU 36 far 0 73 0 - 9.2-10.2 HB2 LEU 70 - QD2 LEU 36 far 0 84 0 - 9.3-10.1 HG13 ILE 67 - QD2 LEU 36 far 0 70 0 - 9.4-10.1 Violated in 14 structures by 0.33 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 2.0-2.9 1.8/10871=65, 10441=56...(25) QB ALA 3 - QD1 LEU 36 far 0 71 0 - 8.1-17.6 Violated in 0 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (1.35, 0.79, 25.52 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: HD3 LYS 58 + QD2 LEU 36 OK 100 100 100 100 2.7-4.0 10873/2.1=82...(29) QB ALA 64 - QD2 LEU 36 far 0 92 0 - 8.9-9.5 QB ALA 3 - QD2 LEU 36 far 0 77 0 - 9.1-17.3 Violated in 6 structures by 0.05 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 2.5-4.6 8147=100, 8972/2.2=93...(12) QG1 VAL 102 - QD TYR 39 far 8 85 10 - 6.6-9.6 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 2.5-3.5 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): 1 out of 3 assignments used, quality = 0.94: H PHE 41 + QD PHE 40 OK 94 94 100 100 3.7-4.3 4.6=100 H TRP 42 - QD PHE 40 far 0 98 0 - 7.2-7.6 H LEU 36 - QD PHE 40 far 0 96 0 - 9.2-10.3 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 3.1-3.8 4.0/10400=80...(9) H ALA 93 - QE PHE 99 far 0 81 0 - 8.7-12.7 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 99 99 100 100 3.3-4.9 8562/6486=81...(6) 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 4.4-4.7 2.9/9691=81, 4.6/6847=78...(7) H ILE 90 - HB2 ASP 82 far 0 69 0 - 7.5-10.9 H LYS 13 - HB2 PHE 40 far 0 57 0 - 8.8-10.4 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 5.1-5.9 ~10395=81, ~10395=79...(11) HB3 GLN 50 + QD PHE 40 OK 90 90 100 100 2.7-4.9 1.8/10752=95...(17) QG1 VAL 25 + QD PHE 40 OK 25 68 40 92 6.5-7.2 2.1/9218=41, 680/9220=28...(10) Violated in 0 structures by 0.00 A. Peak 10884 from cnoeabs.peaks (0.76, 7.13, 132.58 ppm; 5.96 A): 1 out of 6 assignments used, quality = 0.99: QD1 ILE 23 + QD PHE 40 OK 99 99 100 100 2.6-3.5 2.1/8902=99, 2.1/8903=98...(22) QG2 VAL 69 - QD PHE 40 far 0 90 0 - 7.2-8.2 QD2 LEU 36 - QD PHE 40 far 0 72 0 - 7.5-8.8 QD2 LEU 109 - QD PHE 40 far 0 99 0 - 7.8-20.3 HG2 LYS 52 - QD PHE 40 far 0 66 0 - 7.9-9.4 HB3 LEU 55 - QD PHE 40 far 0 98 0 - 9.7-11.0 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 3.3-5.0 1.8/8915=96, 2.1/8917=96...(16) HB2 LEU 83 + HB2 ASP 82 OK 74 88 85 100 5.1-6.8 3.1/10577=80, ~10247=71...(10) HB ILE 61 + HB3 ASP 65 OK 47 52 90 100 4.8-6.7 2.1/8373=97, ~8372=89...(6) HG2 LYS 84 - HB2 ASP 82 far 0 60 0 - 6.7-9.4 HD2 LYS 84 - HB2 ASP 82 far 0 51 0 - 7.3-10.4 HG12 ILE 67 - HB3 ASP 65 far 0 85 0 - 7.6-8.3 HB3 LEU 15 - HB2 PHE 40 far 0 98 0 - 8.2-10.5 HG12 ILE 28 - HB3 ASP 65 far 0 57 0 - 8.6-11.0 HD2 LYS 52 - HB2 PHE 40 far 0 100 0 - 9.7-11.3 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 5 assignments used, quality = 1.00: HG12 ILE 23 + HB2 PHE 40 OK 100 100 100 100 2.8-4.6 8914/1.8=98, 2.1/8917=98...(16) HB3 ARG 66 + HB3 ASP 65 OK 88 89 100 99 4.2-5.0 6860/6857=97...(4) HB3 LYS 88 + HB2 ASP 82 OK 26 70 45 83 4.7-8.7 10073/10577=71...(4) HG LEU 55 - HB3 ASP 65 far 0 62 0 - 8.0-9.4 HB VAL 25 - HB2 PHE 40 far 0 100 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 10888 from cnoeabs.peaks (0.85, 2.66, 41.01 ppm; 5.67 A): 1 out of 12 assignments used, quality = 0.35: QD1 LEU 51 + HB2 PHE 40 OK 35 100 35 100 3.5-7.6 9220/2.5=99, 8156/4.4=88...(14) QG2 VAL 6 - HB3 ASP 65 poor 17 83 20 - 5.0-10.4 QG1 VAL 6 - HB3 ASP 65 lone 1 86 30 3 4.4-12.3 QD1 LEU 12 - HB2 PHE 40 far 0 100 0 - 6.6-8.2 HB2 LYS 84 - HB2 ASP 82 far 0 82 0 - 6.6-8.2 QG2 VAL 25 - HB2 PHE 40 far 0 100 0 - 7.2-8.5 QD1 LEU 17 - HB2 PHE 40 far 0 96 0 - 7.8-9.7 QG2 VAL 25 - HB3 ASP 65 far 0 88 0 - 7.8-9.0 QD1 LEU 51 - HB3 ASP 65 far 0 88 0 - 8.0-12.6 HD2 LYS 98 - HB2 ASP 82 far 0 81 0 - 8.4-11.2 QD1 LEU 109 - HB2 PHE 40 far 0 99 0 - 8.9-23.9 QG2 ILE 11 - HB3 ASP 65 far 0 89 0 - 9.7-10.7 Violated in 18 structures by 1.10 A. Peak 10889 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HB THR 37 + HZ PHE 40 OK 100 100 100 100 2.0-2.5 10395/2.2=97, ~10400=84...(14) HA PHE 41 - HZ PHE 40 far 0 93 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (4.24, 7.07, 130.15 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: HA SER 38 + QE PHE 40 OK 100 100 100 100 5.2-5.6 3.0/10881=80...(11) HA ALA 47 + QE PHE 40 OK 98 98 100 100 4.6-5.5 9288/2.2=90, ~9289=83...(11) HA ALA 24 + QE PHE 40 OK 95 97 100 98 2.5-3.5 8966/2.2=52, 8973/6.5=49...(11) HA VAL 102 - QE PHE 99 far 0 81 0 - 7.1-8.1 HB THR 74 - QE PHE 99 far 0 77 0 - 7.2-8.7 HA LEU 109 - QE PHE 40 far 0 90 0 - 8.8-27.7 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 2 assignments used, quality = 1.00: HG2 GLU 54 + HZ PHE 40 OK 100 100 100 100 1.9-2.9 1.8/10765=87...(23) HG2 GLU 56 - HZ PHE 40 far 0 59 0 - 9.6-11.1 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 3.2-4.7 1.8/10764=99, ~9946=91...(20) HB3 GLN 49 - HZ PHE 40 far 0 100 0 - 9.3-10.4 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 = 0.99: QG2 THR 37 + HZ PHE 40 OK 97 97 100 100 2.9-3.6 10400/2.2=100...(16) QG1 VAL 25 + HZ PHE 40 OK 79 99 100 79 5.8-6.9 680/10768=28...(9) 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 2.0-6.2 10896/2.9=70, ~10902=70...(11) HB2 PHE 41 + HG2 ARG 44 OK 98 98 100 100 2.1-6.1 10896/2.9=70, ~10902=70...(11) HG2 GLN 50 - HG2 ARG 44 far 0 94 0 - 7.7-11.6 HG2 GLN 50 - HG3 ARG 44 far 0 94 0 - 7.8-11.6 HB3 LEU 17 - HG3 ARG 44 far 0 99 0 - 7.9-13.1 HG3 GLN 19 - HG3 ARG 44 far 0 91 0 - 8.3-16.2 HG3 GLN 19 - HG2 ARG 44 far 0 91 0 - 8.6-15.9 HB3 LEU 17 - HG2 ARG 44 far 0 99 0 - 8.9-12.4 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 4 assignments used, quality = 0.50: HB2 ASN 20 + HG2 ARG 44 OK 30 98 50 61 3.8-9.5 10897/2.9=41...(3) HB2 ASN 20 + HG3 ARG 44 OK 29 99 50 59 3.7-10.2 10897/2.9=41...(3) HG2 GLU 110 - HG2 ARG 44 far 0 69 0 - 8.5-41.4 HG2 GLU 110 - HG3 ARG 44 far 0 70 0 - 9.8-40.2 Violated in 10 structures by 0.69 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 1.9-4.1 1.8/10899=95, ~10902=78...(12) HG2 GLN 50 - HB2 ARG 44 far 0 100 0 - 7.5-9.7 HB3 LEU 17 - HB2 ARG 44 far 0 85 0 - 8.3-11.5 HG3 GLN 19 - HB2 ARG 44 far 0 100 0 - 10.0-14.4 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 = 0.43: HB2 ASN 20 + HB2 ARG 44 OK 43 97 65 67 4.5-8.0 11055/10899=31...(4) HB2 GLN 19 - HB2 ARG 44 far 0 61 0 - 8.1-11.8 Violated in 11 structures by 0.67 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 1.9-4.9 10902/1.8=84...(12) Violated in 1 structures by 0.02 A. Peak 10902 from cnoeabs.peaks (3.02, 1.89, 30.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.88: HB3 PHE 41 + HB3 ARG 44 OK 88 100 90 98 3.2-5.8 10899/1.8=72...(7) Violated in 9 structures by 0.31 A. Peak 10903 from cnoeabs.peaks (3.02, 1.57, 26.05 ppm; 3.71 A): 2 out of 2 assignments used, quality = 0.75: HB3 PHE 41 + HG2 ARG 44 OK 56 100 60 94 2.5-6.7 10902/2.9=46...(11) HB3 PHE 41 + HG3 ARG 44 OK 42 100 45 94 2.4-6.2 10902/2.9=46...(11) Violated in 12 structures by 0.41 A. Peak 10904 from cnoeabs.peaks (0.51, 1.43, 20.20 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 77 + QB ALA 47 OK 99 100 100 99 3.3-4.4 2.1/8304=95...(8) QD2 LEU 51 + QB ALA 47 OK 77 81 100 95 4.1-5.4 9405/9315=47...(12) QG2 VAL 14 - QB ALA 47 far 10 100 10 - 5.3-6.4 HB2 LYS 52 - QB ALA 47 far 0 73 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 10905 from cnoeabs.peaks (0.86, 1.43, 20.20 ppm; 6.00 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 51 + QB ALA 47 OK 99 100 100 99 3.4-6.5 9220/9289=90...(5) QD1 LEU 12 + QB ALA 47 OK 73 98 100 74 5.1-5.8 188/8303=42...(6) QG2 VAL 25 + QB ALA 47 OK 23 99 80 29 6.2-7.1 9220/9289=14...(3) QD1 LEU 17 - QB ALA 47 poor 18 90 20 - 6.5-8.1 QG2 VAL 102 - QB ALA 47 far 0 93 0 - 8.0-8.9 QD1 LEU 109 - QB ALA 47 far 0 95 0 - 8.4-18.7 QD2 LEU 17 - QB ALA 47 far 0 96 0 - 8.5-9.9 HG LEU 15 - QB ALA 47 far 0 95 0 - 8.7-10.4 QG1 VAL 69 - QB ALA 47 far 0 70 0 - 8.8-10.0 QG1 VAL 103 - QB ALA 47 far 0 98 0 - 9.3-11.7 QG2 VAL 103 - QB ALA 47 far 0 63 0 - 9.3-11.5 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 4 assignments used, quality = 1.00: HD2 LYS 52 + HA GLN 49 OK 100 100 100 100 1.9-3.2 9422=92, 3.4/1356=81...(13) HG13 ILE 23 - HA LEU 51 far 0 70 0 - 6.9-8.0 HD2 LYS 52 - HA LEU 51 far 0 71 0 - 7.2-8.0 HG13 ILE 23 - HA GLN 49 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 10907 from cnoeabs.peaks (1.15, 3.46, 57.68 ppm; 5.06 A): 3 out of 10 assignments used, quality = 1.00: HD3 LYS 52 + HA GLN 49 OK 99 99 100 100 2.2-2.9 3.4/1356=79, 1.8/9422=79...(13) HG LEU 51 + HA LEU 51 OK 36 36 100 100 2.5-3.7 4.3=100 HG LEU 51 + HA GLN 49 OK 26 59 65 67 4.9-7.7 4.8/6616=31, 3.0/1459=22...(6) HD3 LYS 52 - HA LEU 51 far 0 70 0 - 6.9-7.5 HG3 ARG 66 - HA LEU 51 far 0 63 0 - 7.1-11.0 QD1 LEU 36 - HA LEU 51 far 0 72 0 - 7.5-8.1 HB2 LEU 12 - HA LEU 51 far 0 47 0 - 8.0-9.7 HG3 ARG 66 - HA GLN 49 far 0 94 0 - 8.4-11.1 HG2 LYS 13 - HA LEU 51 far 0 72 0 - 9.5-12.4 HG3 LYS 13 - HA LEU 51 far 0 72 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (2.66, 0.86, 23.70 ppm; 6.00 A): 5 out of 11 assignments used, quality = 0.99: HB3 PHE 10 + QG2 VAL 25 OK 83 83 100 100 4.0-4.3 8044/2.1=100, ~8154=96...(16) HG3 GLN 72 + QD1 LEU 12 OK 69 69 100 100 3.2-5.5 ~9880=90, 9881/2.1=79...(25) HB2 PHE 40 + QD1 LEU 51 OK 55 100 55 100 3.5-7.6 2.5/9220=100, 10888=98...(14) HB3 PHE 10 + QD1 LEU 51 OK 54 100 90 60 5.2-8.6 8044/680=42...(3) HG3 GLN 72 + QG2 VAL 25 OK 21 58 100 36 4.8-6.7 9873/10921=19...(4) HB2 PHE 40 - QD1 LEU 12 poor 16 94 25 67 6.6-8.2 8917/188=38...(5) HG3 GLN 72 - QD1 LEU 51 lone 5 79 45 13 6.0-9.7 9807/9402=11 HB3 PHE 10 - QD1 LEU 12 lone 2 94 95 3 6.5-6.9 HB2 PHE 40 - QG2 VAL 25 far 0 83 0 - 7.2-8.5 HB3 ASP 65 - QG2 VAL 25 far 0 80 0 - 7.8-9.0 HB3 ASP 65 - QD1 LEU 51 far 0 99 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 10909 from cnoeabs.peaks (3.38, 0.86, 23.70 ppm; 4.79 A): 0 out of 9 assignments used, quality = 0.00: HB3 PHE 40 - QD1 LEU 51 far 10 99 10 - 4.4-7.6 HB3 TRP 48 - QD1 LEU 51 far 5 100 5 - 5.1-7.6 HB3 TRP 48 - QD1 LEU 12 far 0 93 0 - 5.9-7.0 HB3 PHE 40 - QD1 LEU 12 far 0 92 0 - 6.0-8.6 HB3 PHE 40 - QG2 VAL 25 far 0 80 0 - 6.7-8.9 HA ILE 77 - QD1 LEU 12 far 0 91 0 - 6.9-7.9 HB3 TRP 48 - QG2 VAL 25 far 0 82 0 - 7.5-8.1 HA ILE 77 - QD1 LEU 51 far 0 99 0 - 8.2-11.4 HA ILE 77 - QG2 VAL 25 far 0 80 0 - 9.7-10.7 Violated in 17 structures by 0.25 A. Peak 10910 from cnoeabs.peaks (3.40, 0.48, 25.53 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 48 + QD2 LEU 51 OK 99 100 100 99 4.3-5.6 3.0/9405=83...(10) HB3 PHE 40 + QD2 LEU 51 OK 60 100 60 100 5.1-7.8 2.5/10759=81, ~9220=67...(15) HA ILE 77 - QD2 LEU 51 far 0 100 0 - 7.6-9.2 Violated in 1 structures by 0.02 A. Peak 10911 from cnoeabs.peaks (0.97, 0.48, 25.53 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.59: QG1 VAL 25 + QD2 LEU 51 OK 59 100 65 91 3.5-4.6 680/2.1=38, 8948=36...(12) HG3 LYS 52 - QD2 LEU 51 far 4 81 5 - 3.5-7.7 QG2 THR 37 - QD2 LEU 51 far 0 79 0 - 4.5-5.2 QG1 VAL 76 - QD2 LEU 51 far 0 82 0 - 6.4-7.2 QG1 VAL 14 - QD2 LEU 51 far 0 92 0 - 6.6-7.8 QG2 THR 74 - QD2 LEU 51 far 0 100 0 - 6.7-7.4 HB2 LEU 15 - QD2 LEU 51 far 0 99 0 - 9.0-10.5 Violated in 20 structures by 0.76 A. Peak 10912 from cnoeabs.peaks (2.87, 3.71, 57.04 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + HA LEU 55 OK 100 100 100 100 3.2-4.6 3.0/9565=94...(20) HD3 ARG 66 + HA LEU 55 OK 62 65 95 100 4.9-7.1 9526/9527=55, ~9714=43...(25) 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 = 0.98: QD1 ILE 61 + HG LEU 55 OK 95 100 95 100 4.4-6.3 9511/2.1=93, 8351/2.1=78...(23) QB ALA 22 + HG12 ILE 23 OK 65 66 100 100 4.6-5.2 3.7/6286=71, ~8910=63...(9) QD1 LEU 15 - HG12 ILE 23 far 0 75 0 - 7.6-9.3 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 = 0.72: HG12 ILE 61 + HD1 TRP 60 OK 49 61 80 100 4.4-7.6 2.1/9603=92, ~9601=78...(11) HG13 ILE 61 + HD1 TRP 60 OK 45 69 65 100 5.8-7.2 2.1/9603=92, ~9601=78...(11) Violated in 11 structures by 0.06 A. Peak 10915 from cnoeabs.peaks (2.93, 7.30, 120.80 ppm; 5.63 A): 2 out of 5 assignments used, quality = 0.84: HB2 TRP 60 + HE3 TRP 60 OK 70 70 100 100 4.0-4.2 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 48 48 100 100 3.8-5.6 9440/2.5=95, 3.0/9428=82...(16) HD3 ARG 66 - HE3 TRP 48 far 0 38 0 - 9.1-12.2 HD3 ARG 66 - HE3 TRP 60 far 0 84 0 - 9.5-11.9 HB3 ASN 78 - HE3 TRP 48 far 0 36 0 - 9.9-13.0 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 3.4-4.8 9367/9352=79, 9359=71...(5) HG2 GLN 49 + HE3 TRP 48 OK 24 25 100 98 4.5-6.4 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 2.7-4.3 9601/5.3=66...(14) HG12 ILE 61 + HE3 TRP 60 OK 67 70 100 96 4.6-5.8 3.8/10891=65...(11) HG13 ILE 61 + HE3 TRP 60 OK 59 61 100 97 3.2-6.0 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 5 assignments used, quality = 1.00: QD1 ILE 67 + HB3 ARG 66 OK 99 99 100 100 2.8-5.3 11166/2.9=99...(13) QG2 VAL 69 + HB3 ARG 66 OK 98 98 100 100 4.1-5.0 8455/3.0=95, ~8454=76...(15) HB3 LEU 55 + HB3 ARG 66 OK 88 88 100 100 2.8-5.2 8420/3.0=46, 3.1/9708=46...(47) QD2 LEU 36 + HB3 ARG 66 OK 44 100 85 52 5.9-7.3 8248/9709=25...(5) HG2 LYS 52 - HB3 ARG 66 far 0 100 0 - 7.0-9.5 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 14 assignments used, quality = 1.00: QG2 VAL 69 + HB2 ARG 66 OK 100 100 100 100 3.4-4.1 8455/3.0=91, ~8454=64...(17) HB3 LEU 55 + HB2 ARG 66 OK 98 98 100 100 2.0-3.4 8420/3.0=43, 1675/1.8=41...(46) QD1 ILE 67 + HB2 ARG 66 OK 93 93 100 100 4.1-5.1 11166/2.9=91...(14) QG2 ILE 23 + HG13 ILE 77 OK 65 65 100 100 2.1-3.1 ~8546=67, ~8513=49...(16) QD2 LEU 36 + HB3 LYS 58 OK 63 63 100 100 4.3-5.5 10874/3.6=82...(17) QD1 ILE 23 + HG13 ILE 77 OK 56 56 100 100 3.0-3.9 8546/2.1=81, 8936/3.1=63...(12) HB3 LEU 55 + HB3 LYS 58 OK 43 60 75 96 4.1-6.2 ~9564=43, ~9563=43...(21) QD2 LEU 36 + HB2 ARG 66 OK 40 99 90 45 5.4-6.3 8248/9706=16...(6) HG2 LYS 52 - HB2 ARG 66 far 10 99 10 - 5.8-8.8 QG2 VAL 69 - HB3 LYS 58 far 0 64 0 - 7.9-9.5 QG2 VAL 69 - HG13 ILE 77 far 0 78 0 - 8.5-9.7 QD1 ILE 23 - HB2 ARG 66 far 0 81 0 - 8.8-10.7 QD1 ILE 67 - HB3 LYS 58 far 0 55 0 - 9.7-11.7 QG2 ILE 90 - HG13 ILE 77 far 0 78 0 - 10.0-14.5 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 = 0.96: QD1 LEU 12 + HA VAL 69 OK 82 99 90 91 3.7-4.2 8487/7022=36...(16) QG1 VAL 69 + HA VAL 69 OK 61 61 100 100 2.3-2.4 3.2=100 QG2 VAL 25 + HA VAL 69 OK 47 100 100 47 3.5-4.0 9402/2183=15...(8) QD1 LEU 51 - HA VAL 69 far 0 100 0 - 4.8-7.3 QG2 VAL 102 - HA VAL 69 far 0 96 0 - 5.2-7.0 QG2 ILE 11 - HA VAL 69 far 0 100 0 - 5.3-6.5 QG1 VAL 103 - HA VAL 69 far 0 95 0 - 6.7-10.1 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 = 0.97: HG2 GLU 75 + HA GLN 72 OK 97 100 100 97 2.5-4.4 9942=71, 1.8/9943=67...(6) HB2 GLU 101 - HA GLN 72 far 0 96 0 - 5.4-7.4 HB2 PRO 100 - HA GLN 72 far 0 100 0 - 9.4-11.4 Violated in 3 structures by 0.04 A. Peak 10923 from cnoeabs.peaks (2.60, 4.18, 58.89 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.79: HG3 GLN 72 + HA GLN 72 OK 69 70 100 100 2.7-3.5 1.8/2304=67, 2313=59...(19) HG3 GLU 75 + HA GLN 72 OK 33 99 35 95 2.0-4.6 1.8/10922=59, 9943=59...(6) Violated in 10 structures by 0.05 A. Peak 10926 from cnoeabs.peaks (6.90, 2.27, 29.55 ppm; 4.52 A): 3 out of 7 assignments used, quality = 0.94: HZ PHE 99 + HB3 GLU 75 OK 68 70 100 97 2.2-5.2 ~9945=39, 2.2/10499=33...(17) HZ PHE 99 + HB2 GLU 75 OK 68 69 100 97 3.0-5.4 ~9945=39, 2.2/10499=33...(17) HE22 GLN 19 + HB2 GLN 19 OK 41 42 100 100 3.2-5.3 4.5=100 HH2 TRP 80 - HB2 GLN 19 far 3 65 5 - 5.3-8.1 QD PHE 41 - HB2 GLN 19 far 0 79 0 - 5.6-8.6 HZ PHE 99 - HB3 GLN 72 far 0 55 0 - 6.7-9.4 H LEU 17 - HB2 GLN 19 far 0 62 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (0.80, 0.29, 21.33 ppm; 3.01 A): 3 out of 13 assignments used, quality = 0.87: QD2 LEU 36 + QD2 LEU 55 OK 59 62 100 95 1.7-1.9 8248=60, 2.1/8250=35...(19) QG2 VAL 69 + QD2 LEU 55 OK 45 55 100 81 3.3-3.8 ~8451=31, 8450/2.1=26...(12) HB3 LEU 55 + QD2 LEU 55 OK 43 45 100 97 2.3-3.2 3.1=88, 6704/4.5=19...(15) QG2 ILE 23 - QG2 VAL 76 far 15 100 15 - 3.7-4.5 QG2 ILE 90 - QG2 VAL 76 far 0 96 0 - 5.8-10.0 QD1 ILE 67 - QD2 LEU 55 far 0 62 0 - 6.3-8.0 HG2 LYS 52 - QD2 LEU 55 far 0 63 0 - 6.8-7.3 QD1 ILE 11 - QD2 LEU 55 far 0 41 0 - 7.3-8.3 QG2 VAL 69 - QG2 VAL 76 far 0 95 0 - 7.8-8.8 QG2 ILE 23 - QD2 LEU 55 far 0 62 0 - 8.7-9.2 QG2 ILE 28 - QD2 LEU 55 far 0 58 0 - 8.7-9.3 QD1 LEU 17 - QG2 VAL 76 far 0 57 0 - 9.0-10.2 QD1 ILE 11 - QG2 VAL 76 far 0 77 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (1.13, 0.29, 21.33 ppm; 4.77 A): 5 out of 14 assignments used, quality = 1.00: HB VAL 14 + QG2 VAL 76 OK 100 100 100 100 3.2-4.2 2.1/10854=99...(13) QD1 LEU 36 + QD2 LEU 55 OK 52 53 100 100 3.0-3.5 2.1/8248=60, 8250=58...(20) HG LEU 51 + QD2 LEU 55 OK 51 54 100 96 4.2-5.3 2.1/8071=47, ~10289=36...(13) HD3 LYS 98 + QG2 VAL 76 OK 35 96 55 66 4.6-7.9 10148/10168=49...(5) HB2 LEU 51 + QD2 LEU 55 OK 26 46 60 92 4.8-6.4 3.1/8071=44, ~10289=28...(13) HB2 LYS 98 - QG2 VAL 76 poor 11 95 25 45 4.4-7.2 10162/10168=32...(5) HG3 ARG 66 - QD2 LEU 55 far 9 63 15 - 4.4-7.0 HG2 LYS 13 - QD2 LEU 55 far 0 54 0 - 7.7-10.1 HG3 LYS 13 - QD2 LEU 55 far 0 54 0 - 7.8-10.5 HG2 LYS 13 - QG2 VAL 76 far 0 93 0 - 8.0-8.9 HG3 LYS 13 - QG2 VAL 76 far 0 93 0 - 8.2-9.9 HD3 LYS 52 - QD2 LEU 55 far 0 44 0 - 8.3-8.8 HB2 LEU 51 - QG2 VAL 76 far 0 84 0 - 9.3-10.2 HG LEU 51 - QG2 VAL 76 far 0 93 0 - 9.3-10.6 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 = 0.91: QG2 ILE 23 + QG1 VAL 76 OK 88 100 100 88 2.5-3.2 11149/8500=46, 764=28...(13) QG2 VAL 102 + QG1 VAL 76 OK 25 65 45 83 3.5-4.4 10211/2.1=36, ~8505=30...(11) QG2 ILE 90 - QG1 VAL 76 far 0 90 0 - 5.3-9.4 QG2 VAL 102 - QG2 THR 74 far 0 53 0 - 6.5-7.6 QG2 ILE 23 - QG2 THR 74 far 0 90 0 - 6.7-7.3 QD1 LEU 17 - QG1 VAL 76 far 0 71 0 - 7.2-8.3 HG LEU 15 - QG1 VAL 76 far 0 61 0 - 7.6-8.7 QD1 ILE 67 - QG2 THR 74 far 0 90 0 - 7.8-8.8 QG2 VAL 69 - QG2 THR 74 far 0 73 0 - 8.0-8.6 QD2 LEU 17 - QG1 VAL 76 far 0 57 0 - 8.4-9.1 HG2 LYS 52 - QG2 THR 74 far 0 87 0 - 8.8-11.3 QG2 VAL 69 - QG1 VAL 76 far 0 87 0 - 8.8-9.6 HB2 LYS 84 - QG1 VAL 76 far 0 68 0 - 9.0-11.9 QD1 LEU 109 - QG1 VAL 76 far 0 61 0 - 9.4-16.0 Violated in 7 structures by 0.01 A. Peak 10930 from cnoeabs.peaks (1.14, 0.94, 21.61 ppm; 3.10 A): 1 out of 11 assignments used, quality = 0.88: HB VAL 14 + QG1 VAL 76 OK 88 94 100 93 2.8-3.7 2.1/356=36, ~10854=31...(17) HB2 LYS 98 - QG1 VAL 76 far 0 100 0 - 5.7-8.4 HD3 LYS 98 - QG1 VAL 76 far 0 82 0 - 5.9-9.3 HD3 LYS 52 - QG2 THR 74 far 0 82 0 - 7.7-9.9 HG2 LYS 13 - QG1 VAL 76 far 0 99 0 - 8.2-9.4 HG3 LYS 13 - QG1 VAL 76 far 0 99 0 - 8.2-10.1 HB2 LEU 51 - QG2 THR 74 far 0 52 0 - 8.9-10.9 HG LEU 51 - QG2 THR 74 far 0 64 0 - 8.9-10.7 HB2 LEU 51 - QG1 VAL 76 far 0 63 0 - 9.0-10.1 HD3 LYS 98 - QG2 THR 74 far 0 69 0 - 9.4-12.1 HG LEU 51 - QG1 VAL 76 far 0 77 0 - 9.4-10.5 Violated in 19 structures by 0.40 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 2.0-5.5 6362/9049=79...(24) HG13 ILE 28 + HB3 SER 9 OK 99 99 100 100 3.7-5.5 8707/4.3=54, ~9039=50...(22) QG1 VAL 25 - HB2 SER 9 far 0 77 0 - 7.0-8.3 QG1 VAL 25 - HB3 SER 9 far 0 77 0 - 7.0-8.7 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 1.9-4.0 6361/9049=73...(25) HG12 ILE 28 + HB3 SER 9 OK 100 100 100 100 2.0-5.3 9039/3.0=59, 774/4.3=56...(23) 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 = 0.89: QB ALA 95 + QD1 ILE 90 OK 89 99 90 100 1.9-6.3 10124=98, 2.1/8522=79...(16) HB VAL 21 - QD1 ILE 90 far 0 98 0 - 8.2-12.7 Violated in 5 structures by 0.20 A. Peak 10934 from cnoeabs.peaks (7.47, -0.02, 15.59 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.81: HZ2 TRP 16 + QB ALA 95 OK 71 100 100 71 2.0-5.3 10686/10124=42...(5) HZ3 TRP 16 + QB ALA 95 OK 35 77 75 60 2.9-6.4 6.6/10927=22...(6) HZ2 TRP 42 - QB ALA 95 far 0 61 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 10935 from cnoeabs.peaks (4.01, 2.20, 34.24 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 93 + HG3 GLN 96 OK 100 100 100 100 2.1-4.7 2583/3.0=99, 2582/3.0=96...(10) HA2 GLY 106 - HG3 GLN 96 poor 20 100 20 - 6.3-13.0 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 2.2-3.5 4.0/10216=81...(8) H GLN 72 - HB3 PHE 99 far 0 91 0 - 7.1-8.7 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 3.1-3.4 2889/10712=93...(6) H GLN 72 - HB2 PHE 99 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 10938 from cnoeabs.peaks (6.84, 0.84, 25.77 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.97: HZ PHE 41 + QD1 LEU 17 OK 97 98 100 99 1.9-3.8 2.2/11146=78...(11) HZ PHE 41 - HG LEU 15 far 5 97 5 - 3.6-7.6 HZ2 TRP 80 - QD1 LEU 17 far 3 68 5 - 5.2-8.7 HD1 TRP 42 - QD1 LEU 17 far 0 96 0 - 5.7-9.2 HH2 TRP 80 - QD1 LEU 17 far 0 71 0 - 6.3-8.5 HZ PHE 104 - HG LEU 15 far 0 96 0 - 8.9-12.4 HZ2 TRP 80 - HG LEU 15 far 0 67 0 - 9.1-14.1 HD1 TRP 42 - HG LEU 15 far 0 95 0 - 9.2-15.0 Violated in 0 structures by 0.00 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 - HB2 SER 9 far 0 91 0 - 7.3-8.4 HZ3 TRP 60 - HB3 SER 9 far 0 91 0 - 7.5-8.7 HE21 GLN 27 - HB2 SER 9 far 0 85 0 - 8.1-10.4 HE21 GLN 27 - HB3 SER 9 far 0 85 0 - 8.8-10.7 Violated in 20 structures by 2.16 A. Peak 10941 from cnoeabs.peaks (5.31, 5.05, 63.35 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 26 + HA PRO 35 OK 96 100 100 96 3.0-3.9 8549=52, 8547/3.6=50...(10) HA PHE 10 - HA PRO 35 far 0 99 0 - 7.6-8.6 Violated in 2 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 4.4-4.4 958/2.3=89, 959/2.3=84...(4) 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 = 0.99: HA SER 34 + HG3 PRO 35 OK 99 100 100 99 4.3-4.4 958/2.3=87, 959/2.3=82...(4) Violated in 20 structures by 0.70 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 2.7-2.7 2.3=100 HB3 LEU 36 + HA PRO 35 OK 88 98 100 91 4.5-4.8 6450/8268=64, 9155=39...(6) Violated in 0 structures by 0.00 A. Peak 10947 from cnoeabs.peaks (3.67, 5.05, 63.35 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.91: HD2 PRO 35 + HA PRO 35 OK 88 88 100 100 4.1-4.1 3.6=100 HB3 SER 34 + HA PRO 35 OK 24 92 40 64 5.1-6.1 954/4.8=54, 9115/6325=21 HB3 SER 38 - HA PRO 35 far 0 81 0 - 7.6-8.3 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 2.2-2.2 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 = 0.92: HB3 PRO 43 + HD3 PRO 43 OK 90 90 100 100 3.0-3.9 3.0=100 HB2 ARG 44 + HD3 PRO 43 OK 28 100 30 94 5.2-7.5 6532/6530=81, ~9251=28...(7) 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 2 assignments used, quality = 0.00: HG3 GLU 75 - HG3 GLU 101 far 0 100 0 - 5.7-9.2 HG3 GLU 75 - HG2 GLU 101 far 0 100 0 - 7.5-11.0 Violated in 20 structures by 3.30 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 3.6-4.1 4.6=100 HE21 GLN 89 - HB3 GLN 86 far 0 73 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 10960 from cnoeabs.peaks (7.63, 3.70, 57.28 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.94: HE22 GLN 96 + HA GLN 96 OK 94 98 100 96 1.9-4.6 10957=68, 10959/10696=32...(10) H GLU 54 - HA LEU 55 far 4 86 5 - 5.2-5.4 H GLU 94 - HA GLN 96 far 0 93 0 - 6.6-7.1 Violated in 2 structures by 0.02 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 8 assignments used, quality = 1.00: QD PHE 104 + HG2 GLN 96 OK 100 100 100 100 2.0-5.0 10964/1.8=72, ~10965=55...(11) HD21 ASN 85 + HG2 GLN 86 OK 23 49 55 86 2.4-7.3 ~10013=38, ~10644=36...(6) HD1 TRP 16 - HG2 GLN 96 far 0 93 0 - 6.9-11.9 HD1 TRP 16 - HG3 GLN 89 far 0 59 0 - 6.9-12.4 HD1 TRP 16 - HG2 GLN 89 far 0 72 0 - 7.3-13.3 QD PHE 104 - HG2 GLN 72 far 0 70 0 - 7.9-11.9 HD21 ASN 85 - HG2 GLN 89 far 0 46 0 - 8.4-14.1 HD21 ASN 85 - HG3 GLN 89 far 0 36 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 10964 from cnoeabs.peaks (7.18, 2.20, 34.24 ppm; 5.10 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 104 + HG3 GLN 96 OK 100 100 100 100 2.0-3.9 2.2/10965=81...(9) HD1 TRP 16 - HG3 GLN 96 far 0 88 0 - 6.1-10.5 HD1 TRP 16 - HG3 GLN 89 far 0 44 0 - 6.9-12.4 HZ3 TRP 80 - HG3 GLN 89 far 0 27 0 - 7.2-15.9 HD21 ASN 85 - HG3 GLN 89 far 0 33 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 10965 from cnoeabs.peaks (7.29, 2.20, 34.24 ppm; 4.87 A): 1 out of 10 assignments used, quality = 0.87: QE PHE 104 + HG3 GLN 96 OK 87 87 100 100 3.7-4.6 2.2/10964=70...(11) H PHE 99 - HG3 GLN 96 far 4 77 5 - 5.1-7.5 QD PHE 99 - HG3 GLN 96 far 0 97 0 - 5.9-8.6 H ASN 20 - HG3 GLN 89 far 0 43 0 - 7.7-15.0 QE PHE 79 - HG3 GLN 96 far 0 93 0 - 7.7-11.6 HZ PHE 79 - HG3 GLN 89 far 0 28 0 - 7.9-11.6 QE PHE 79 - HG3 GLN 89 far 0 48 0 - 7.9-10.8 HE3 TRP 80 - HG3 GLN 89 far 0 51 0 - 8.1-14.6 HE22 GLN 86 - HG3 GLN 89 far 0 51 0 - 8.8-10.8 HZ PHE 79 - HG3 GLN 96 far 0 61 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 10972 from cnoeabs.peaks (7.04, 2.35, 29.35 ppm; 5.77 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 81 + HB2 GLN 81 OK 98 98 100 100 3.6-5.2 4.6=100 HE22 GLN 72 + HB2 GLU 101 OK 78 87 100 90 2.5-4.9 ~9483=36, ~10708=34...(11) HD21 ASN 68 - HB2 GLU 101 lone 5 94 75 7 5.2-7.5 9777/10615=5 QE PHE 99 - HB2 GLN 81 far 0 98 0 - 8.4-10.5 QE PHE 99 - HB2 GLU 101 far 0 98 0 - 8.6-9.2 QD PHE 10 - HB2 GLU 101 far 0 100 0 - 9.2-11.2 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 2.1-4.1 3.5=100 HE22 GLN 86 + HG3 GLN 86 OK 64 64 100 100 2.2-2.4 3.5=100 HE3 TRP 80 + HG3 GLN 81 OK 42 100 55 77 3.0-8.1 10659/3.7=28...(6) HH2 TRP 42 - HG3 GLN 81 far 8 77 10 - 4.3-11.7 QE PHE 79 - HG3 GLN 86 far 0 97 0 - 5.9-7.6 HZ3 TRP 42 - HG3 GLN 81 far 0 77 0 - 6.6-13.2 HE22 GLN 81 - HG3 GLN 86 far 0 76 0 - 7.0-10.9 HE22 GLN 86 - HG3 GLN 81 far 0 69 0 - 7.4-10.6 H ASN 20 - HG3 GLN 81 far 0 100 0 - 8.6-14.1 HE3 TRP 80 - HG3 GLN 86 far 0 96 0 - 9.1-10.7 QE PHE 79 - HG3 GLN 81 far 0 100 0 - 9.5-10.7 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 = 0.98: * H LEU 83 + HA TRP 80 OK 98 100 100 98 3.2-3.9 10589/10580=62...(10) HZ2 TRP 42 - HA TRP 80 far 0 96 0 - 6.2-14.8 H GLN 86 - HA TRP 80 far 0 65 0 - 7.8-8.5 H ALA 95 - HA TRP 80 far 0 98 0 - 8.2-10.8 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 3.1-5.0 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 3.1-5.0 3.0/10008=99...(8) HA ALA 95 + HH2 TRP 16 OK 62 100 85 73 4.7-7.4 ~10934=50...(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 = 0.94: HZ PHE 99 + QG2 VAL 76 OK 94 100 95 99 3.0-4.9 10985/2.1=54...(15) HE21 GLN 72 - QG2 VAL 76 far 0 92 0 - 6.0-7.9 H ILE 61 - QD2 LEU 55 far 0 35 0 - 6.2-7.0 H LEU 17 - QG2 VAL 76 far 0 96 0 - 8.2-9.1 HE21 GLN 72 - QD2 LEU 55 far 0 53 0 - 9.6-12.2 QE PHE 41 - QG2 VAL 76 far 0 77 0 - 9.9-12.4 Violated in 12 structures by 0.20 A. Peak 10985 from cnoeabs.peaks (6.95, 0.94, 21.61 ppm; 4.69 A): 1 out of 7 assignments used, quality = 0.77: HZ PHE 99 + QG1 VAL 76 OK 77 96 80 100 3.7-6.3 10984/2.1=86...(15) H LEU 17 - QG1 VAL 76 far 0 85 0 - 6.1-6.8 HZ3 TRP 48 - QG2 THR 74 far 0 88 0 - 6.4-7.9 HZ PHE 99 - QG2 THR 74 far 0 84 0 - 6.7-8.6 QE PHE 41 - QG1 VAL 76 far 0 92 0 - 7.9-10.3 HE21 GLN 72 - QG1 VAL 76 far 0 99 0 - 8.5-10.2 HE21 GLN 72 - QG2 THR 74 far 0 87 0 - 9.2-10.3 Violated in 13 structures by 0.53 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 - 8.8-10.4 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 = 0.88: QD1 LEU 83 + HZ2 TRP 16 OK 66 67 100 100 1.9-3.9 2.1/10588=91, ~11199=55...(8) QD1 ILE 90 + HZ2 TRP 16 OK 65 86 90 84 1.9-8.2 10686=65, 10933/10934=30...(5) QD2 LEU 12 - HZ2 TRP 16 far 0 99 0 - 8.0-11.8 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 83 2.5-3.5 8833/8121=29...(7) HA PHE 79 - QG2 VAL 21 far 0 90 0 - 7.4-8.1 HA ILE 90 - QG2 VAL 21 far 0 63 0 - 8.8-11.1 HA ASN 108 - QG2 VAL 21 far 0 79 0 - 9.2-20.3 HA LEU 12 - QG2 VAL 21 far 0 71 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10989 from cnoeabs.peaks (7.29, -0.33, 14.52 ppm; 6.00 A): 2 out of 9 assignments used, quality = 0.99: HH2 TRP 42 + QG2 ILE 77 OK 97 97 100 100 2.8-4.6 2.5/9966=90...(8) HE3 TRP 80 + QG2 ILE 77 OK 81 99 90 91 3.2-7.6 8875/9972=81...(4) HE3 TRP 48 - QG2 ILE 77 far 14 94 15 - 6.5-7.7 HZ2 TRP 48 - QG2 ILE 77 far 0 77 0 - 7.9-9.2 QE PHE 104 - QG2 ILE 77 far 0 91 0 - 7.9-9.5 QE PHE 79 - QG2 ILE 77 far 0 96 0 - 8.4-9.3 H ASN 20 - QG2 ILE 77 far 0 91 0 - 8.4-10.3 QD PHE 99 - QG2 ILE 77 far 0 99 0 - 8.5-9.0 HE22 GLN 86 - QG2 ILE 77 far 0 94 0 - 10.0-11.5 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 5.6-5.8 11003/1.8=86, ~1020=26 Violated in 20 structures by 0.39 A. Peak 11001 from cnoeabs.peaks (9.21, 1.76, 31.95 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.52: H GLN 27 + HB3 PRO 35 OK 52 79 75 88 5.4-6.4 11002/1.8=63, 8996=34...(4) Violated in 20 structures by 0.87 A. Peak 11002 from cnoeabs.peaks (9.19, 2.18, 31.95 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.89: H GLN 27 + HB2 PRO 35 OK 89 95 95 99 5.3-6.4 11001/1.8=88...(4) Violated in 14 structures by 0.21 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 4.9-5.0 11000/1.8=73, ~1020=23 Violated in 6 structures by 0.01 A. Peak 11004 from cnoeabs.peaks (1.10, 1.99, 32.06 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.73: QG2 THR 8 + HB3 GLN 27 OK 48 51 95 100 4.4-5.2 8031/1.8=83, 8032/3.0=63...(11) QG2 THR 8 + HB2 GLN 27 OK 48 48 100 100 3.1-4.5 8031=72, 8032/3.0=63...(11) QG2 THR 8 - HB2 LYS 31 far 0 79 0 - 7.4-10.5 HD3 LYS 98 - HB3 PRO 100 far 0 99 0 - 8.2-11.1 HG LEU 51 - HB3 GLN 27 far 0 61 0 - 9.7-12.5 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 3.7-5.1 8180=94, 9104/941=92...(13) Violated in 9 structures by 0.11 A. Peak 11007 from cnoeabs.peaks (6.83, 2.80, 41.89 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.41: HZ2 TRP 80 + HE3 LYS 84 OK 41 88 65 71 3.5-7.1 ~10906=23, 10517/1.8=21...(8) HD1 TRP 42 - HE3 LYS 84 far 0 100 0 - 6.6-12.4 HD21 ASN 87 - HE3 LYS 84 far 0 99 0 - 8.3-11.6 HD21 ASN 71 - HE3 LYS 52 far 0 80 0 - 9.4-12.7 HD21 ASN 71 - HB2 PHE 10 far 0 58 0 - 9.9-13.1 Violated in 17 structures by 0.94 A. Peak 11008 from cnoeabs.peaks (3.13, 0.77, 41.59 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.91: HA LYS 52 + HB3 LEU 55 OK 91 93 100 98 3.7-5.4 1501/6704=80...(9) 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 = 1.00: HG12 ILE 61 + QD1 LEU 55 OK 100 100 100 100 3.4-5.9 2.1/9511=88, ~8351=79...(25) HG13 ILE 61 + QD1 LEU 55 OK 100 100 100 100 3.1-5.9 2.1/9511=88, ~8351=79...(25) HG12 ILE 61 - QD1 LEU 70 far 0 85 0 - 7.0-9.3 HG13 ILE 61 - QD1 LEU 70 far 0 84 0 - 7.1-10.1 Violated in 0 structures by 0.00 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 3.3-5.2 1.8/9714=56, 9717=47...(45) HE2 LYS 58 + HB3 LEU 55 OK 77 85 90 100 5.4-7.1 ~1839=78, ~9565=60...(19) Violated in 0 structures by 0.00 A. Peak 11011 from cnoeabs.peaks (0.84, 1.74, 25.56 ppm; 3.55 A): 4 out of 15 assignments used, quality = 0.99: QD1 LEU 51 + HG LEU 55 OK 83 96 90 95 1.9-5.5 8071/2.1=48, 10289=46...(15) QG2 VAL 25 + HG LEU 55 OK 79 100 85 93 3.9-4.7 8071/2.1=36, ~8150=32...(14) QD1 LEU 12 + HG12 ILE 23 OK 48 79 65 94 4.0-4.8 188/2.1=39, 8155/4.0=38...(14) QG2 ILE 23 + HG12 ILE 23 OK 40 40 100 100 3.1-3.2 3.2=100 QD1 LEU 51 - HG12 ILE 23 far 7 73 10 - 2.4-5.9 QG2 VAL 25 - HG12 ILE 23 far 0 79 0 - 5.3-6.0 QD1 LEU 12 - HG LEU 55 far 0 100 0 - 6.3-7.7 QG2 VAL 102 - HG12 ILE 23 far 0 80 0 - 8.0-8.9 QD1 LEU 17 - HG12 ILE 23 far 0 79 0 - 8.5-9.7 QG1 VAL 103 - HG12 ILE 23 far 0 56 0 - 8.7-11.3 QD1 LEU 109 - HG12 ILE 23 far 0 80 0 - 9.0-20.7 QG2 ILE 23 - HG LEU 55 far 0 59 0 - 9.7-10.7 HG LEU 15 - HG12 ILE 23 far 0 80 0 - 9.8-10.8 QG2 ILE 11 - HG LEU 55 far 0 99 0 - 9.9-10.7 QG2 VAL 6 - HG LEU 55 far 0 100 0 - 9.9-14.7 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 3.3-4.0 8258/2.1=100...(10) QG1 VAL 25 + HG LEU 55 OK 89 90 100 100 3.6-4.3 8947/2.1=67, ~8150=61...(17) HB3 GLN 50 - HG12 ILE 23 poor 11 50 65 35 4.8-8.4 10754/9218=30, 10400/10884=5 QG2 THR 37 - HG12 ILE 23 far 0 80 0 - 7.0-7.6 QG1 VAL 25 - HG12 ILE 23 far 0 66 0 - 7.5-8.2 HB3 GLN 50 - HG LEU 55 far 0 71 0 - 8.2-9.8 QG2 THR 74 - HG12 ILE 23 far 0 47 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (0.32, 1.96, 29.33 ppm; 5.74 A): 4 out of 11 assignments used, quality = 1.00: QD2 LEU 55 + HB2 GLU 54 OK 98 99 100 100 2.2-3.2 6707/6698=94...(14) QG2 VAL 76 + HB3 GLU 101 OK 64 81 100 79 5.1-6.4 9961/9673=58...(5) QG2 ILE 61 + HB3 GLU 63 OK 61 88 75 92 5.9-6.9 8393/9657=76...(3) QG2 VAL 76 + HB2 GLN 72 OK 46 49 100 92 3.2-5.5 9961/3.0=71...(6) QG2 ILE 61 - HB2 GLU 54 poor 14 94 60 25 6.4-7.2 9625/1973=11...(4) QG2 VAL 76 - HG13 ILE 90 far 0 83 0 - 6.8-13.5 HB2 LYS 58 - HB2 GLU 54 far 0 75 0 - 6.8-8.3 QD2 LEU 55 - HB2 GLN 72 far 0 64 0 - 8.6-11.0 QG1 VAL 21 - HG13 ILE 90 far 0 98 0 - 8.8-13.9 QG2 VAL 76 - HB2 GLU 94 far 0 63 0 - 9.0-10.7 QD2 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.5-10.9 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 = 0.87: * H SER 105 + QE MET 92 OK 87 96 90 100 3.3-13.8 3.0/11022=88...(10) H LYS 13 - QE MET 92 far 0 100 0 - 9.8-18.9 Violated in 3 structures by 0.64 A. Peak 11016 from cnoeabs.peaks (9.15, 2.04, 16.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.33: H TRP 16 + QE MET 92 OK 33 87 65 59 4.5-12.9 10733/11015=41, 11202/11020=29 Violated in 11 structures by 0.86 A. Peak 11017 from cnoeabs.peaks (8.65, 2.04, 16.73 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.85: H GLY 106 + QE MET 92 OK 69 97 80 89 3.3-13.8 3.6/11022=65...(6) H PHE 104 + QE MET 92 OK 53 87 65 93 4.1-13.0 4.5/11020=51...(6) Violated in 6 structures by 0.72 A. Peak 11018 from cnoeabs.peaks (8.29, 2.04, 16.73 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.92: H ALA 93 + QE MET 92 OK 92 98 100 94 1.9-4.5 2.9/11034=82, 3.0/11023=68 Violated in 0 structures by 0.00 A. Peak 11019 from cnoeabs.peaks (7.65, 2.04, 16.73 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.68: HE22 GLN 96 + QE MET 92 OK 68 99 80 86 3.1-9.1 3.5/11029=72...(4) H GLU 94 - QE MET 92 poor 20 100 20 - 4.0-6.5 HE3 TRP 16 - QE MET 92 far 0 73 0 - 6.4-12.3 HD21 ASN 108 - QE MET 92 far 0 100 0 - 8.8-17.3 QD PHE 79 - QE MET 92 far 0 61 0 - 9.1-11.7 Violated in 10 structures by 0.60 A. Peak 11020 from cnoeabs.peaks (7.16, 2.04, 16.73 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.69: QD PHE 104 + QE MET 92 OK 69 99 75 94 3.6-9.6 2.5/11026=40...(9) HD1 TRP 16 - QE MET 92 far 0 100 0 - 5.1-9.6 Violated in 17 structures by 0.78 A. Peak 11021 from cnoeabs.peaks (5.26, 2.04, 16.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.87: HA PHE 104 + QE MET 92 OK 87 96 90 100 4.0-13.2 3.7/11020=91...(9) Violated in 2 structures by 0.51 A. Peak 11022 from cnoeabs.peaks (4.67, 2.04, 16.73 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.68: HA SER 105 + QE MET 92 OK 68 100 85 80 2.7-14.5 3.0/11015=39...(6) HA ILE 90 - QE MET 92 far 0 96 0 - 7.1-10.5 HA ASN 108 - QE MET 92 far 0 87 0 - 8.0-16.1 Violated in 8 structures by 1.00 A. Peak 11023 from cnoeabs.peaks (4.02, 2.04, 16.73 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.90: HA ALA 93 + QE MET 92 OK 90 100 100 90 2.0-4.1 2.1/11034=72...(3) HA2 GLY 106 - QE MET 92 poor 18 98 55 34 2.0-11.8 2.9/11017=33 Violated in 0 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 = 0.64: HB2 SER 105 + QE MET 92 OK 45 99 50 91 3.5-15.4 3.0/11022=73...(4) HB3 SER 105 + QE MET 92 OK 36 99 40 91 3.3-14.2 3.0/11022=73...(4) HB3 SER 107 - QE MET 92 far 0 84 0 - 5.5-15.9 HA LYS 98 - QE MET 92 far 0 99 0 - 9.0-11.2 Violated in 16 structures by 1.02 A. Peak 11026 from cnoeabs.peaks (2.93, 2.04, 16.73 ppm; 3.58 A): 2 out of 3 assignments used, quality = 0.88: HB2 PHE 104 + QE MET 92 OK 70 100 85 83 2.2-11.0 2.5/11020=53...(7) HB3 PHE 104 + QE MET 92 OK 61 100 75 82 2.2-11.2 2.5/11020=53...(7) HB3 HIS 111 - QE MET 92 far 0 92 0 - 9.8-22.9 Violated in 5 structures by 0.56 A. Peak 11027 from cnoeabs.peaks (2.49, 2.04, 16.73 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HE3 LYS 13 - QE MET 92 far 0 100 0 - 7.3-18.0 Violated in 20 structures by 5.42 A. Peak 11028 from cnoeabs.peaks (2.35, 2.04, 16.73 ppm; 3.40 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 17 - QE MET 92 far 0 99 0 - 9.1-15.5 Violated in 20 structures by 7.51 A. Peak 11029 from cnoeabs.peaks (2.21, 2.04, 16.73 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.49: HG3 GLN 96 + QE MET 92 OK 49 99 85 58 2.2-7.7 3.5/11019=35...(3) HB VAL 102 - QE MET 92 far 0 91 0 - 7.7-14.0 HG3 GLN 89 - QE MET 92 far 0 84 0 - 8.9-14.5 Violated in 7 structures by 0.53 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 3 assignments used, quality = 0.80: QB ALA 93 + QE MET 92 OK 80 100 100 80 2.2-4.4 2.1/11023=61, 2.9/11018=49 HB3 LYS 98 - QE MET 92 far 0 100 0 - 8.0-10.4 HB2 LYS 13 - QE MET 92 far 0 100 0 - 9.1-18.7 Violated in 8 structures by 0.02 A. Peak 11035 from cnoeabs.peaks (-0.04, 2.04, 16.73 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.29: QB ALA 95 + QE MET 92 OK 29 92 95 34 4.1-6.2 11231/11020=33 Violated in 4 structures by 0.11 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 3 70 5 - 4.3-12.6 HG LEU 15 - QE MET 92 far 0 100 0 - 5.7-15.2 QD1 LEU 109 - QE MET 92 far 0 100 0 - 6.6-14.8 QD2 LEU 17 - QE MET 92 far 0 100 0 - 7.6-13.0 QD1 LEU 17 - QE MET 92 far 0 100 0 - 7.9-14.3 QG2 VAL 102 - QE MET 92 far 0 100 0 - 8.0-13.1 QG2 ILE 11 - QE MET 92 far 0 97 0 - 8.3-15.8 QG2 ILE 23 - QE MET 92 far 0 70 0 - 8.8-15.2 QD1 LEU 12 - QE MET 92 far 0 99 0 - 9.9-16.4 Violated in 20 structures by 2.09 A. Peak 11038 from cnoeabs.peaks (7.33, 0.34, 15.66 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.96: HZ PHE 10 + QG2 ILE 61 OK 95 99 100 96 2.1-4.1 2.2/8383=60...(16) HE3 TRP 60 + QG2 ILE 61 OK 30 77 45 85 4.5-5.6 9639/1921=29...(13) HZ2 TRP 48 - QG2 ILE 61 far 0 99 0 - 9.6-11.0 Violated in 2 structures by 0.01 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 3.0-4.2 11255=81, 8250/10879=70...(18) QG2 ILE 61 + QE PHE 10 OK 94 94 100 100 2.4-3.9 8383=78, 11038/2.2=73...(25) HB2 LYS 58 + QE PHE 10 OK 75 77 100 97 4.8-6.0 3.6/9571=83...(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 1.9-2.3 9396/9571=81...(28) 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 3.5-4.1 8249/8238=99...(17) 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 2.9-3.8 8250/8241=81...(17) QG2 ILE 61 + QD PHE 10 OK 96 96 100 100 3.5-5.0 8383/2.2=78...(15) HB2 LYS 58 - QD PHE 10 far 0 80 0 - 6.6-8.1 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 2.1-4.1 8383/2.2=82, 11038=76...(16) QD2 LEU 55 + HZ PHE 10 OK 94 100 100 94 4.9-6.0 8351/11045=70...(7) HB2 LYS 58 + HZ PHE 10 OK 76 95 100 80 5.2-6.3 9547/11045=58, ~9570=24...(6) 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 1.8-3.5 11040/2.2=80...(15) 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 2.4-2.7 3.6/6075=98, 9425/2.5=84...(10) HA ASN 68 - QD PHE 10 far 0 100 0 - 8.0-8.9 HA TRP 60 - QD PHE 10 far 0 100 0 - 8.9-9.7 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 = 0.56: H SER 105 + HB2 TRP 16 OK 56 98 70 82 4.3-9.4 10733/4.0=70...(3) H TRP 80 - HB2 TRP 16 far 0 75 0 - 8.5-11.6 Violated in 10 structures by 0.71 A. Peak 11049 from cnoeabs.peaks (7.35, 3.79, 40.05 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: HH2 TRP 16 + HB2 PHE 79 OK 94 100 95 100 3.9-7.3 11093/1.8=84...(11) Violated in 10 structures by 0.27 A. Peak 11051 from cnoeabs.peaks (0.86, 6.35, 117.86 ppm; 5.39 A): 3 out of 12 assignments used, quality = 0.82: HG LEU 15 + QE TYR 39 OK 58 89 65 100 3.5-8.2 2.1/8104=92, 2.1/8101=82...(9) QD1 LEU 17 + QE TYR 39 OK 39 82 55 86 4.3-7.6 8126/8890=64...(6) QG1 VAL 103 + QE TYR 39 OK 32 99 55 59 4.9-11.1 8796/10739=40...(4) QD2 LEU 17 - QE TYR 39 far 14 91 15 - 5.7-8.6 QD1 LEU 12 - QE TYR 39 far 9 94 10 - 5.9-10.6 QG2 VAL 103 - QE TYR 39 far 4 73 5 - 6.1-12.5 QD1 LEU 109 - QE TYR 39 lone 1 89 45 2 2.6-21.7 QG2 VAL 25 - QE TYR 39 far 0 95 0 - 7.1-10.8 QD1 LEU 51 - QE TYR 39 far 0 99 0 - 7.2-10.8 QG2 VAL 102 - QE TYR 39 far 0 86 0 - 7.8-13.1 QG2 ILE 11 - QE TYR 39 far 0 98 0 - 8.3-13.4 QG1 VAL 69 - QE TYR 39 far 0 78 0 - 9.6-13.8 Violated in 1 structures by 0.00 A. Peak 11052 from cnoeabs.peaks (1.15, 6.35, 117.86 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.88: HG2 LYS 13 + QE TYR 39 OK 58 100 60 97 4.7-11.4 3.0/10739=72...(7) HG3 LYS 13 + QE TYR 39 OK 58 100 60 97 3.4-11.0 3.0/10739=72, 8537=52...(7) HB VAL 14 + QE TYR 39 OK 30 86 60 58 4.8-12.0 4.6/11050=43, 2.1/10746=25 HB2 LEU 12 - QE TYR 39 far 0 69 0 - 8.5-14.0 HG LEU 51 - QE TYR 39 far 0 65 0 - 9.2-14.1 QD1 LEU 36 - QE TYR 39 far 0 100 0 - 9.9-12.7 Violated in 8 structures by 1.11 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 2.2-3.0 3.7=100 HB THR 37 - QD PHE 41 far 0 97 0 - 9.8-11.7 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 = 0.79: HB2 ASN 20 + HB3 PHE 41 OK 59 85 70 99 5.2-8.1 8112/2.5=84, ~8113=82...(6) HG3 GLU 54 + HE3 LYS 58 OK 49 58 100 85 4.4-6.6 9188/9186=78...(4) HB2 GLN 19 - HB3 PHE 41 far 0 82 0 - 8.4-12.2 Violated in 0 structures by 0.00 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 - 7.3-8.8 H PHE 79 - HH2 TRP 42 far 0 100 0 - 7.7-11.5 H VAL 29 - HH2 TRP 60 far 0 33 0 - 8.3-9.5 H VAL 6 - HH2 TRP 60 far 0 40 0 - 9.4-13.4 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 = 0.89: QG2 ILE 77 + HZ2 TRP 42 OK 89 90 100 100 2.2-5.5 9966=90, 10790/2.8=66...(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 3 assignments used, quality = 1.00: H PHE 79 + QG2 ILE 77 OK 100 100 100 100 4.4-5.2 3.6/8516=90, 7119/3.9=85...(4) HE3 TRP 42 + QG2 ILE 77 OK 100 100 100 100 2.2-5.5 9968/2465=87...(10) H LEU 70 - QG2 ILE 77 far 0 96 0 - 10.0-10.9 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 96 96 100 99 4.0-5.6 3.9/9967=59...(12) HB2 TRP 42 + QG2 ILE 77 OK 96 96 100 99 4.3-5.6 3.9/9967=59...(12) HB3 ASP 46 - QG2 ILE 77 far 0 95 0 - 6.9-9.1 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 3.8-4.6 9340=98, 9347/2.1=98...(12) 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 2 assignments used, quality = 0.99: HD1 TRP 48 + HB THR 74 OK 92 92 100 100 4.6-5.5 2.6/9340=91...(9) HD22 ASN 78 + HB THR 74 OK 88 88 100 100 4.7-5.9 8482/2.1=99, ~8515=93...(8) 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 2.4-4.0 9430=99, 3.0/9444=96...(26) HG12 ILE 67 - HZ3 TRP 48 far 0 98 0 - 9.6-10.8 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 94 100 100 95 4.8-4.9 6.4=82, 10892/4.3=31...(6) HE3 LYS 52 + HZ3 TRP 48 OK 85 85 100 100 2.7-4.3 1.8/9440=99, 3.0/9430=97...(20) HD2 ARG 66 - HZ3 TRP 48 far 0 96 0 - 7.7-10.0 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 4.2-5.3 9341/2.8=99, 9833=98...(13) HA ALA 64 - HZ2 TRP 48 far 0 75 0 - 9.8-10.8 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 99 100 100 99 6.5-6.7 9328/9840=75...(7) HA ILE 67 + HZ2 TRP 48 OK 94 95 100 100 4.8-5.8 8426/10480=88...(4) HA THR 74 + HZ2 TRP 48 OK 61 68 90 100 5.9-6.9 ~9307=68, 8502/2.8=62...(9) 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 3.3-3.9 9352=97, 3.0/8316=88...(9) H GLU 75 - HE3 TRP 48 far 0 73 0 - 9.8-10.5 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 4.9-5.2 6.0=100 H ASN 78 - HE3 TRP 48 far 0 90 0 - 9.8-11.4 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 4.0-4.9 8546/8509=91...(8) Violated in 0 structures by 0.00 A. Peak 11080 from cnoeabs.peaks (1.42, 2.78, 29.31 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 47 + HB2 TRP 48 OK 100 100 100 100 4.4-4.8 8304/8509=96...(4) HB3 LYS 52 - HB2 TRP 48 poor 15 84 45 38 5.7-8.0 ~9320=25, 3.4/1570=9 HG LEU 70 - HB2 TRP 48 far 0 100 0 - 7.7-8.8 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 99 5.0-5.0 5.0=91, 9640/9603=44...(8) 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 3.2-5.2 3.5/9011=55...(12) 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 = 0.82: HA ILE 61 + HZ3 TRP 60 OK 82 83 100 99 3.4-4.7 10891/2.5=68, ~6795=44...(15) Violated in 0 structures by 0.00 A. Peak 11086 from cnoeabs.peaks (1.58, 7.26, 125.17 ppm; 5.71 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 36 + HH2 TRP 60 OK 97 97 100 100 4.3-5.4 2.1/9587=98, 2.1/9609=93...(17) HB3 LYS 58 + HH2 TRP 60 OK 79 82 100 96 5.3-6.1 9548/9610=49...(14) HB2 LEU 55 - HH2 TRP 60 far 13 87 15 - 6.4-9.2 QB ALA 62 - HH2 TRP 60 far 0 100 0 - 7.4-8.7 HB2 ARG 66 - HH2 TRP 60 far 0 99 0 - 8.4-10.1 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 2 assignments used, quality = 0.83: QD PHE 10 + HG2 GLN 27 OK 83 98 85 100 4.7-6.0 9015/726=74...(13) HD21 ASN 68 - HG2 GLN 27 far 0 85 0 - 10.0-11.8 Violated in 13 structures by 0.33 A. Peak 11089 from cnoeabs.peaks (7.21, 2.18, 33.17 ppm; 3.96 A): 3 out of 6 assignments used, quality = 0.85: HE21 GLN 27 + HG3 GLN 27 OK 63 63 100 100 2.2-3.9 3.5=100 QD PHE 104 + HB VAL 102 OK 41 58 85 84 2.1-4.9 2.2/11252=33...(10) HZ3 TRP 60 + HG3 GLN 27 OK 30 99 35 87 3.6-6.7 11090/1.8=33...(10) QE PHE 10 - HG3 GLN 27 poor 12 59 20 - 4.0-6.8 HD1 TRP 60 - HG3 GLN 27 far 0 96 0 - 8.9-11.1 HZ PHE 79 - HB VAL 102 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 11090 from cnoeabs.peaks (7.21, 2.07, 33.17 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.79: HE21 GLN 27 + HG2 GLN 27 OK 59 59 100 100 2.2-3.8 3.5=100 HZ3 TRP 60 + HG2 GLN 27 OK 49 100 60 81 3.4-5.6 10811/6338=29...(10) QE PHE 10 - HG2 GLN 27 poor 16 63 25 - 4.6-6.3 HD1 TRP 60 - HG2 GLN 27 far 0 94 0 - 8.9-10.4 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 1.8-4.7 9597/1.8=77, 9595=77...(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 3.0-4.4 10455=98, 6790/6804=93...(10) H ASP 65 - QD1 ILE 61 far 0 98 0 - 6.9-7.4 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 1 assignment used, quality = 1.00: HH2 TRP 16 + HB3 PHE 79 OK 100 100 100 100 4.2-6.3 11037/7159=86...(9) Violated in 4 structures by 0.04 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 2.2-3.8 2.2/9992=89...(20) HE21 GLN 81 - HB3 PHE 79 far 0 99 0 - 9.6-11.6 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 3.0-4.3 10584/2.2=89, 10586=64...(14) QD2 LEU 83 + QD PHE 79 OK 75 75 100 100 2.5-4.1 ~10584=72, 2.1/10586=64...(15) QD2 LEU 12 - QD PHE 79 far 0 69 0 - 7.2-8.5 QD1 ILE 77 - QD PHE 79 far 0 99 0 - 7.7-8.7 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 5.0-6.1 10839/2.4=91...(12) QD1 ILE 77 - HB3 PHE 79 far 0 79 0 - 7.0-8.4 Violated in 1 structures by 0.01 A. Peak 11097 from cnoeabs.peaks (2.87, 3.79, 40.05 ppm; 5.74 A): 2 out of 4 assignments used, quality = 0.89: HB2 ASN 78 + HB2 PHE 79 OK 75 88 100 86 4.8-6.5 4.6/7145=85 HB3 ASN 78 + HB2 PHE 79 OK 56 65 100 86 4.7-6.0 4.6/7145=85 HE2 LYS 88 - HB2 PHE 79 far 0 98 0 - 7.7-11.5 HE3 LYS 88 - HB2 PHE 79 far 0 95 0 - 8.0-10.8 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 2.0-4.0 2.2/10846=97...(23) HE21 GLN 81 - QD PHE 79 far 0 100 0 - 8.8-10.8 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 = 1.00: HA ALA 95 + QE PHE 79 OK 98 98 100 100 2.8-5.9 8522/10685=93...(10) HA ALA 95 + QE PHE 104 OK 88 88 100 100 4.1-5.9 ~10131=77, ~11120=71...(10) HB3 TRP 80 + QE PHE 79 OK 87 99 90 98 4.7-7.3 ~10006=56, 3.0/2524=45...(9) HB3 TRP 80 - QE PHE 104 poor 17 89 55 34 5.1-8.7 11274/8885=19...(3) Violated in 0 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 2.0-5.0 2.4/9992=98...(18) HE3 TRP 16 - HZ PHE 99 far 5 100 5 - 6.6-12.0 H LYS 84 - HZ PHE 99 far 0 87 0 - 9.9-13.0 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 4.0-5.9 11273/3.0=72...(15) QG2 VAL 76 - HA TRP 80 far 0 99 0 - 6.3-7.4 HG2 LYS 98 - HA TRP 80 far 0 70 0 - 6.9-10.8 Violated in 16 structures by 0.31 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 3.7-5.9 10845/2.7=97, 11116=96...(13) 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 2.0-3.3 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 5 assignments used, quality = 0.99: HB3 PHE 79 + HZ PHE 99 OK 99 99 100 100 2.1-4.7 9992=99, 1.8/10849=98...(16) HD3 PRO 100 - HZ PHE 99 far 0 75 0 - 7.2-7.8 HA GLN 96 - HZ PHE 99 far 0 59 0 - 7.5-10.6 HA LEU 83 - HZ PHE 99 far 0 77 0 - 9.1-12.3 HA2 GLY 97 - HZ PHE 99 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 11109 from cnoeabs.peaks (3.77, 6.93, 128.33 ppm; 5.57 A): 2 out of 4 assignments used, quality = 0.93: HB2 PHE 79 + HZ PHE 99 OK 91 91 100 100 2.0-5.3 1.8/9992=99, 8517=84...(16) HA TRP 80 + HZ PHE 99 OK 20 100 30 68 5.6-9.0 10006/10844=42...(5) HA3 GLY 97 - HZ PHE 99 far 0 100 0 - 9.7-11.1 HB3 TRP 16 - HZ PHE 99 far 0 99 0 - 9.8-14.2 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 3.0-5.4 ~9945=49, 10501/10984=39...(17) HB3 GLU 75 + HZ PHE 99 OK 99 99 100 99 2.2-5.2 ~9945=49, 10501/10984=36...(17) HB3 GLN 72 - HZ PHE 99 far 0 96 0 - 6.7-9.4 HG3 GLU 101 - HZ PHE 99 far 0 92 0 - 8.3-9.0 HG2 GLN 72 - HZ PHE 99 far 0 75 0 - 9.4-12.1 HG2 GLU 101 - HZ PHE 99 far 0 93 0 - 9.9-10.7 Violated in 0 structures by 0.00 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 86 89 100 96 3.2-4.1 8271=55, 9181/10395=38...(11) HA LEU 51 + QE PHE 40 OK 84 84 100 100 2.0-3.2 1445/8156=83...(23) HA ALA 95 + QE PHE 99 OK 65 99 75 87 3.4-6.3 ~10856=46...(7) HA VAL 76 + QE PHE 99 OK 63 63 100 100 2.0-3.2 9922=61, 10704/2.2=56...(22) HB3 TRP 80 - QE PHE 99 far 15 99 15 - 5.0-8.0 HA GLN 49 - QE PHE 40 far 0 67 0 - 7.1-7.8 HA ARG 66 - QE PHE 40 far 0 70 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 11112 from cnoeabs.peaks (2.26, 7.05, 130.40 ppm; 4.31 A): 3 out of 12 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 95 97 100 98 2.3-4.3 3.0/9945=50, 10499=34...(16) HB3 GLU 75 + QE PHE 99 OK 95 97 100 98 2.1-3.6 3.0/9945=50, 10499=34...(15) HG3 GLU 54 + QE PHE 40 OK 89 89 100 100 3.9-4.8 1.8/9946=85...(16) HB3 GLN 72 - QE PHE 99 far 0 90 0 - 5.7-8.0 HG3 GLU 101 - QE PHE 99 far 0 83 0 - 6.2-7.0 HG2 GLN 72 - QE PHE 99 far 0 63 0 - 7.6-10.2 HG2 GLU 101 - QE PHE 99 far 0 85 0 - 7.7-8.5 HB3 GLN 49 - QE PHE 40 far 0 88 0 - 8.1-9.0 HG2 GLN 96 - QE PHE 99 far 0 99 0 - 8.3-11.7 HG3 GLU 94 - QE PHE 99 far 0 100 0 - 9.1-12.0 HG2 GLN 72 - QE PHE 40 far 0 51 0 - 9.7-11.7 HB3 GLN 72 - QE PHE 40 far 0 77 0 - 9.8-13.2 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 2.0-3.1 10984/2.2=97...(25) HG2 LYS 98 + QE PHE 99 OK 69 69 100 100 2.9-5.1 ~10915=59, ~10731=56...(24) QG1 VAL 21 - QE PHE 99 far 0 88 0 - 6.6-8.5 QG1 VAL 21 - QE PHE 40 far 0 74 0 - 8.8-9.5 QG2 VAL 76 - QE PHE 40 far 0 88 0 - 9.4-10.9 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 = 0.99: QG2 VAL 76 + HZ PHE 99 OK 93 93 100 100 3.0-4.9 10984=93, 2.1/10985=89...(16) HG2 LYS 98 + HZ PHE 99 OK 79 88 100 90 3.1-5.7 10854/2.2=35...(13) QG1 VAL 21 - HZ PHE 99 far 0 69 0 - 7.7-10.3 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 3.0-4.2 10168/2.7=92...(15) HG2 LYS 98 + HB3 PHE 99 OK 31 69 45 100 5.9-7.8 ~10915=65, ~10731=60...(19) QG1 VAL 21 - HB3 PHE 99 far 0 88 0 - 9.9-11.6 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 3.7-5.9 2.7/10845=90...(13) HB2 TRP 16 - HZ PHE 104 far 3 66 5 - 5.3-9.3 Violated in 2 structures by 0.06 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 2.0-4.4 2.7/10845=95...(9) 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 3.5-4.5 11147=89, 10211/10504=87...(15) HD2 LYS 98 - HZ PHE 104 poor 14 70 35 59 4.6-8.4 10161/10845=36...(7) QG2 ILE 23 - HZ PHE 104 far 3 56 5 - 6.0-7.8 QG1 VAL 103 - HZ PHE 104 far 0 63 0 - 6.4-7.4 QD1 LEU 12 - HZ PHE 104 far 0 91 0 - 7.1-8.2 QG2 ILE 11 - HZ PHE 104 far 0 89 0 - 8.4-9.7 HG LEU 15 - HZ PHE 104 far 0 93 0 - 8.9-12.4 QG2 VAL 25 - HZ PHE 104 far 0 91 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 11119 from cnoeabs.peaks (0.91, 6.85, 128.55 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.89: QG1 VAL 76 + HZ PHE 104 OK 68 68 100 100 2.9-4.9 2.1/10504=96, 9918=77...(11) QG1 VAL 14 + HZ PHE 104 OK 54 56 100 97 2.6-5.0 ~8817=49, 11228/2.2=48...(11) QG2 VAL 103 + HZ PHE 104 OK 28 84 45 74 5.3-7.4 10834/5.8=24...(7) 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 = 0.92: QB ALA 95 + HZ PHE 104 OK 92 93 100 100 2.3-5.2 10131=98, 10856/10845=61...(11) HB VAL 21 - HZ PHE 104 far 0 93 0 - 9.0-11.6 Violated in 1 structures by 0.00 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 2.5-4.0 2.1/9918=98, 10504=95...(14) HG2 LYS 98 + HZ PHE 104 OK 27 63 90 48 4.8-8.5 10146/10845=18...(7) QG1 VAL 21 - HZ PHE 104 far 0 74 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 11123 from cnoeabs.peaks (3.05, 7.30, 131.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.62: HB2 PHE 99 + QE PHE 104 OK 62 62 100 100 2.0-4.2 ~10845=79, ~11116=75...(16) HB2 PHE 99 - QE PHE 79 far 11 73 15 - 6.6-8.3 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 99 100 100 99 2.7-3.2 3.6/10789=59...(9) H ASN 78 + QD1 ILE 77 OK 38 57 70 96 4.1-4.8 3.9/2465=55, 3.6/2424=50...(8) H ALA 73 - QD1 ILE 77 far 11 73 15 - 4.6-5.5 H ASP 53 - QD1 ILE 77 far 0 81 0 - 8.6-9.4 H VAL 103 - QD1 ILE 77 far 0 59 0 - 8.6-10.0 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 4.8-5.7 8497/2.1=99, 2338/3.0=98...(13) HA VAL 76 + HG12 ILE 77 OK 90 96 95 99 6.2-6.9 3.6/2446=91, ~9977=40...(6) HA PRO 43 - HG12 ILE 77 far 14 91 15 - 6.6-8.3 HD2 PRO 43 - HG12 ILE 77 far 0 100 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 11127 from cnoeabs.peaks (3.54, 1.57, 29.37 ppm; 5.13 A): 5 out of 9 assignments used, quality = 1.00: HA THR 74 + HG13 ILE 77 OK 100 100 100 100 3.9-4.9 8497/2.1=98, 2338/3.0=91...(12) HA VAL 76 + HG13 ILE 77 OK 87 91 100 96 5.2-5.6 3.6/7098=82, ~9977=31...(8) HA GLU 56 + HB2 ARG 66 OK 77 78 100 99 4.8-5.6 9525/3.4=78, 9526/3.4=76...(11) HA ILE 67 + HB2 ARG 66 OK 64 64 100 100 4.9-5.7 ~6875=69, ~2051=62...(13) HA GLU 56 + HB3 LYS 58 OK 39 63 70 89 5.1-7.2 9560/6748=72...(6) HB3 TRP 60 - HB3 LYS 58 poor 11 36 30 - 5.2-6.3 HA PRO 43 - HG13 ILE 77 far 0 84 0 - 8.4-10.0 HD2 PRO 43 - HG13 ILE 77 far 0 98 0 - 9.1-12.0 HB3 TRP 60 - HB2 ARG 66 far 0 46 0 - 10.0-11.9 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 = 0.90: HH2 TRP 80 + HD3 PRO 43 OK 90 100 95 95 2.7-8.9 2.4/9248=54, 9247/1.8=51...(8) QD PHE 41 - HD3 PRO 43 far 0 90 0 - 5.9-7.8 Violated in 1 structures by 0.23 A. Peak 11130 from cnoeabs.peaks (6.83, 3.53, 49.50 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.96: HD1 TRP 42 + HD2 PRO 43 OK 88 100 100 88 3.2-5.7 10713=48, 8563/1.8=47...(5) HZ2 TRP 80 + HD2 PRO 43 OK 66 90 75 99 3.5-6.9 ~11129=67, 10512/9244=52...(8) HZ PHE 41 - HD2 PRO 43 far 0 100 0 - 9.2-11.7 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 2.0-3.2 10576/2.1=99...(13) HB2 PHE 79 + HG LEU 83 OK 85 90 95 99 4.6-6.7 ~10839=60, 2.4/10899=56...(10) HA LYS 84 + HG LEU 83 OK 58 61 95 100 6.1-6.5 2.9/10592=77, ~10558=55...(13) HB3 TRP 16 - HG LEU 83 far 0 99 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 11132 from cnoeabs.peaks (3.77, 1.24, 40.25 ppm; 5.25 A): 2 out of 4 assignments used, quality = 1.00: HA TRP 80 + HB2 LEU 83 OK 100 100 100 100 3.4-5.6 9999=100, 9997/1.8=94...(8) HA LYS 84 + HB2 LEU 83 OK 61 61 100 99 4.1-4.9 ~10558=64, ~10592=42...(18) HB2 PHE 79 - HB2 LEU 83 far 0 90 0 - 7.5-9.6 HB3 TRP 16 - HB2 LEU 83 far 0 99 0 - 8.1-11.7 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 1.7-3.9 8557/1.8=100...(16) HD3 PRO 100 + HB VAL 102 OK 81 88 100 93 5.7-6.4 4.8/9007=60...(4) HB2 SER 9 + HG3 GLN 27 OK 34 100 35 97 6.4-9.4 9049/6355=89...(5) HB3 SER 9 - HG3 GLN 27 far 0 100 0 - 6.9-9.3 HA2 GLY 97 - HB VAL 102 far 0 92 0 - 7.0-8.6 HB3 PHE 79 - HB VAL 102 far 0 91 0 - 7.7-9.3 HA2 GLY 30 - HG3 GLN 27 far 0 68 0 - 9.0-10.1 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 2 assignments used, quality = 0.98: HB3 ASP 65 + QE PHE 10 OK 89 89 100 100 3.1-3.7 8373/8383=70, ~10728=69...(12) HB3 PHE 10 + QE PHE 10 OK 79 79 100 100 4.4-4.4 4.4=100 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 far 0 100 0 - 6.9-7.9 Violated in 20 structures by 1.38 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 5.5-6.0 1.8/8700=99, 4.3/8726=73...(11) HB3 SER 9 + QE PHE 10 OK 98 98 100 100 5.1-5.9 8700=99, 4.3/8726=73...(11) HB3 SER 34 - QE PHE 10 far 0 95 0 - 7.0-9.6 HA GLU 63 - QE PHE 10 far 0 64 0 - 7.5-8.0 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 9 assignments used, quality = 0.98: QE MET 92 + HB2 PHE 104 OK 91 96 95 100 2.2-11.0 11020/2.5=95...(9) QE MET 92 + HB3 PHE 104 OK 81 96 85 100 2.2-11.2 11020/2.5=95...(9) HB ILE 90 - HB3 PHE 104 far 0 68 0 - 7.2-15.3 HB ILE 90 - HB2 PHE 104 far 0 67 0 - 7.3-14.2 HB3 PRO 100 - HB3 PHE 104 far 0 82 0 - 7.6-13.6 HB ILE 90 - HB3 ASP 82 far 0 59 0 - 8.4-12.6 HB2 GLN 72 - HB3 PHE 104 far 0 77 0 - 8.8-12.8 HB3 PRO 100 - HB2 PHE 104 far 0 82 0 - 9.0-12.4 HB2 TYR 39 - HB3 PHE 104 far 0 97 0 - 9.9-15.5 Violated in 2 structures by 0.20 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 3.8-5.9 9918/3.8=81, 9916/2.2=48...(7) QG2 VAL 103 + QD PHE 104 OK 80 81 100 100 4.4-5.6 3.2/10729=87, ~10725=62...(13) QG1 VAL 14 + QD PHE 104 OK 76 76 100 100 1.9-5.0 10244/3.7=89...(14) HB2 LEU 15 - QD PHE 104 poor 18 59 70 44 6.1-9.5 4.6/11202=29, 11192/4.5=19 QG1 VAL 69 - QD PHE 104 far 0 76 0 - 9.7-12.0 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 4 assignments used, quality = 0.63: HA LEU 15 + HB3 SER 105 OK 48 100 60 81 2.8-12.3 4.3/10253=40...(6) HA LEU 15 + HB2 SER 105 OK 29 100 45 65 2.8-11.3 10249/3.9=23...(5) HA SER 34 - HB3 SER 105 far 0 93 0 - 9.9-19.8 HA SER 34 - HB2 SER 105 far 0 93 0 - 10.0-18.1 Violated in 10 structures by 1.22 A. Peak 11144 from cnoeabs.peaks (3.82, 0.84, 25.81 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.93: HB3 SER 105 + HG LEU 15 OK 65 100 65 100 2.7-14.3 10253=78, 8535/2.1=55...(9) HB2 SER 105 + HG LEU 15 OK 64 100 65 99 3.6-13.4 1.8/10253=78...(8) HB3 TRP 16 + HG LEU 15 OK 45 59 95 80 4.8-7.1 4.0/6161=79 HB3 SER 107 - HG LEU 15 poor 19 75 25 - 4.7-23.3 HB3 TRP 16 - QD1 LEU 17 poor 11 58 35 54 6.2-7.7 4.3/474=47, ~210=10 HB3 SER 107 - QD1 LEU 17 far 4 74 5 - 5.7-23.4 HB3 SER 105 - QD1 LEU 17 far 0 99 0 - 7.1-16.0 HB2 SER 105 - QD1 LEU 17 far 0 99 0 - 7.3-15.3 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 3.8-5.5 11146/2.1=96, ~10938=67...(11) HE21 GLN 72 - HG13 ILE 11 far 0 24 0 - 8.7-11.0 Violated in 3 structures by 0.01 A. Peak 11146 from cnoeabs.peaks (7.00, 0.84, 25.77 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.66: QE PHE 41 + QD1 LEU 17 OK 66 68 100 98 1.9-2.9 2.2/10938=64...(13) QE PHE 41 - HG LEU 15 far 3 67 5 - 4.3-7.1 HE21 GLN 81 - QD1 LEU 17 far 0 88 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 11147 from cnoeabs.peaks (6.87, 0.84, 22.53 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.76: HZ PHE 104 + QG2 VAL 102 OK 76 77 100 98 3.5-4.5 10504/10211=43...(15) QD PHE 41 - QD2 LEU 17 far 8 81 10 - 4.7-6.1 HH2 TRP 80 - QD2 LEU 17 far 0 100 0 - 6.1-10.0 Violated in 5 structures by 0.05 A. Peak 11148 from cnoeabs.peaks (0.82, 0.31, 20.01 ppm; 3.92 A): 2 out of 11 assignments used, quality = 0.95: QG2 ILE 23 + QG1 VAL 21 OK 93 95 100 99 3.1-3.7 11149/2.1=94, 8141=43...(9) QD1 LEU 17 + QG1 VAL 21 OK 25 96 40 66 4.6-5.9 10309/3.2=51...(5) QD2 LEU 17 - QG1 VAL 21 far 0 88 0 - 5.9-7.1 QD1 LEU 12 - QG1 VAL 21 far 0 84 0 - 6.7-7.6 HG LEU 15 - QG1 VAL 21 far 0 91 0 - 6.7-8.5 HB2 LYS 84 - QG1 VAL 21 far 0 94 0 - 6.9-9.6 QD1 LEU 51 - QG1 VAL 21 far 0 63 0 - 7.1-10.0 QG2 VAL 102 - QG1 VAL 21 far 0 93 0 - 7.1-8.3 QG2 ILE 90 - QG1 VAL 21 far 0 59 0 - 7.9-10.7 QD1 LEU 109 - QG1 VAL 21 far 0 91 0 - 8.2-17.7 QG2 VAL 25 - QG1 VAL 21 far 0 82 0 - 9.0-9.6 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 10 assignments used, quality = 0.69: QG2 ILE 23 + QG2 VAL 21 OK 69 99 100 70 2.8-3.4 10929/8500=30...(9) QD1 LEU 17 - QG2 VAL 21 far 0 88 0 - 4.1-5.2 HG LEU 15 - QG2 VAL 21 far 0 81 0 - 5.0-6.8 QD2 LEU 17 - QG2 VAL 21 far 0 77 0 - 5.6-6.1 QG2 ILE 90 - QG2 VAL 21 far 0 73 0 - 6.2-9.7 QD1 LEU 12 - QG2 VAL 21 far 0 71 0 - 6.3-6.9 QG2 VAL 102 - QG2 VAL 21 far 0 84 0 - 6.4-7.4 QD1 LEU 109 - QG2 VAL 21 far 0 81 0 - 7.1-15.9 HB2 LYS 84 - QG2 VAL 21 far 0 85 0 - 7.8-10.7 QG2 VAL 25 - QG2 VAL 21 far 0 70 0 - 8.7-9.1 Violated in 20 structures by 0.38 A. Peak 11150 from cnoeabs.peaks (2.41, 0.13, 21.17 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.84: HB2 PHE 41 + QB ALA 22 OK 84 84 100 100 4.0-4.8 2.5/8135=90, 3.0/8132=81...(9) HB3 ASN 20 - QB ALA 22 poor 15 63 45 53 4.9-6.4 8113/8135=38...(3) HG2 GLN 50 - QB ALA 22 far 0 93 0 - 7.5-9.8 HG2 GLN 19 - QB ALA 22 far 0 96 0 - 8.6-11.0 HG3 GLN 19 - QB ALA 22 far 0 96 0 - 9.3-11.8 Violated in 11 structures by 0.05 A. Peak 11151 from cnoeabs.peaks (6.98, 0.13, 21.17 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 41 + QB ALA 22 OK 98 99 100 99 2.6-4.1 2.2/8135=74...(14) HD22 ASN 108 - QB ALA 22 far 0 90 0 - 6.1-23.4 Violated in 4 structures by 0.03 A. Peak 11152 from cnoeabs.peaks (6.82, 0.13, 21.17 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.91: HZ PHE 41 + QB ALA 22 OK 91 96 95 99 2.7-5.2 2.2/11151=82...(9) HD1 TRP 42 - QB ALA 22 far 10 99 10 - 5.1-7.7 HZ2 TRP 80 - QB ALA 22 far 0 99 0 - 7.8-9.3 Violated in 13 structures by 0.25 A. Peak 11153 from cnoeabs.peaks (1.49, 0.75, 13.70 ppm; 2.75 A): 2 out of 14 assignments used, quality = 0.90: QB ALA 73 + QD1 ILE 23 OK 70 75 100 92 1.9-2.8 8493=43, 8931/625=31...(16) HB3 LEU 51 + QD1 ILE 23 OK 68 99 80 86 2.3-5.0 1477/8144=28...(14) HD3 LYS 13 - QD1 ILE 11 far 13 89 15 - 3.5-6.8 HD2 LYS 13 - QD1 ILE 11 far 0 89 0 - 4.0-5.5 HB ILE 77 - QD1 ILE 23 far 0 71 0 - 4.6-5.2 HG LEU 12 - QD1 ILE 23 far 0 70 0 - 4.7-5.4 HB2 LEU 36 - QD1 ILE 11 far 0 58 0 - 5.7-7.7 QB ALA 45 - QD1 ILE 23 far 0 84 0 - 6.3-7.5 HG LEU 12 - QD1 ILE 11 far 0 62 0 - 7.4-7.7 HB2 LEU 109 - QD1 ILE 11 far 0 88 0 - 7.7-23.3 HD3 LYS 13 - QD1 ILE 23 far 0 96 0 - 7.8-10.5 HD2 LYS 13 - QD1 ILE 23 far 0 96 0 - 8.5-10.4 QB ALA 73 - QD1 ILE 11 far 0 68 0 - 8.9-9.7 HG2 PRO 43 - QD1 ILE 23 far 0 97 0 - 9.9-11.8 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 = 0.21: H TRP 48 + QG2 ILE 23 OK 21 94 25 88 4.8-5.6 8744/625=71, ~9318=28...(6) H ALA 73 - QG2 ILE 23 far 0 96 0 - 5.5-6.1 H VAL 103 - QG2 ILE 23 far 0 90 0 - 6.3-7.6 H ASP 18 - QG2 ILE 90 far 0 87 0 - 9.3-12.4 H ASP 53 - QG2 ILE 23 far 0 99 0 - 9.5-10.9 H ASP 18 - QG2 ILE 23 far 0 100 0 - 9.8-10.9 H VAL 103 - QG2 ILE 90 far 0 73 0 - 9.8-14.9 Violated in 20 structures by 1.04 A. Peak 11155 from cnoeabs.peaks (0.76, 1.98, 31.91 ppm; 3.71 A): 4 out of 23 assignments used, quality = 0.94: QD2 LEU 36 + HB3 GLN 27 OK 58 58 100 99 2.7-3.5 2.1/8253=40, ~8254=32...(27) QD2 LEU 36 + HB2 GLN 27 OK 57 58 100 99 1.9-3.5 2.1/8253=40, ~8254=32...(26) QG1 VAL 29 + HB2 LYS 31 OK 48 100 50 96 2.2-7.0 8197=86, 9095/825=56 QG2 VAL 29 + HB3 GLN 27 OK 31 60 55 96 4.3-4.7 8195/3.0=47, 8194/3.0=45...(12) QG2 VAL 29 - HB2 GLN 27 far 9 59 15 - 4.4-5.1 QG2 VAL 29 - HB2 LYS 31 far 0 73 0 - 4.8-8.7 QG2 ILE 28 - HB2 LYS 31 far 0 85 0 - 5.2-7.3 QD1 ILE 11 - HB3 GLN 27 far 0 87 0 - 5.5-6.8 QD1 ILE 11 - HB2 GLN 27 far 0 87 0 - 6.0-7.1 QG2 ILE 28 - HB2 GLN 27 far 0 71 0 - 6.3-6.9 QD2 LEU 109 - HB3 PRO 100 far 0 92 0 - 6.5-26.4 HB3 LEU 55 - HB2 GLN 27 far 0 85 0 - 6.6-9.1 QG1 VAL 29 - HB3 GLN 27 far 0 89 0 - 6.7-7.3 QG2 ILE 28 - HB3 GLN 27 far 0 71 0 - 6.8-7.0 QG1 VAL 29 - HB2 GLN 27 far 0 89 0 - 6.8-7.6 QG2 VAL 69 - HB2 GLN 27 far 0 75 0 - 7.0-8.0 QD2 LEU 109 - HB2 LYS 31 far 0 100 0 - 7.6-32.1 QD2 LEU 109 - HB3 GLN 27 far 0 89 0 - 7.9-27.0 QG2 VAL 69 - HB3 GLN 27 far 0 75 0 - 8.0-9.1 HB3 LEU 55 - HB3 GLN 27 far 0 85 0 - 8.0-10.5 QD1 ILE 11 - HB3 PRO 100 far 0 90 0 - 8.8-11.1 QD1 ILE 11 - HB2 LYS 31 far 0 99 0 - 9.2-10.7 QD2 LEU 109 - HB2 GLN 27 far 0 89 0 - 9.4-27.6 Violated in 0 structures by 0.00 A. Peak 11156 from cnoeabs.peaks (0.71, 1.98, 31.91 ppm; 3.90 A): 3 out of 14 assignments used, quality = 0.95: QG2 VAL 29 + HB3 GLN 27 OK 86 87 100 99 4.3-4.7 8195/3.0=69, 8194/3.0=67...(12) QG2 VAL 29 + HB2 GLN 27 OK 52 86 60 100 4.4-5.1 8195/3.0=69, 8194/3.0=67...(11) QG1 VAL 29 + HB2 LYS 31 OK 22 63 50 71 2.2-7.0 8197=62, 9085/6404=22 QG2 VAL 29 - HB2 LYS 31 far 10 99 10 - 4.8-8.7 QD1 ILE 28 - HB2 LYS 31 far 0 71 0 - 6.4-9.4 QD2 LEU 109 - HB3 PRO 100 far 0 49 0 - 6.5-26.4 QG1 VAL 29 - HB3 GLN 27 far 0 51 0 - 6.7-7.3 QG1 VAL 29 - HB2 GLN 27 far 0 51 0 - 6.8-7.6 QD1 ILE 28 - HB2 GLN 27 far 0 58 0 - 6.9-7.4 QD1 ILE 28 - HB3 GLN 27 far 0 58 0 - 7.0-7.6 QD2 LEU 109 - HB2 LYS 31 far 0 59 0 - 7.6-32.1 QD2 LEU 109 - HB3 GLN 27 far 0 48 0 - 7.9-27.0 QD1 ILE 28 - HB3 PRO 100 far 0 60 0 - 8.6-10.8 QD2 LEU 109 - HB2 GLN 27 far 0 47 0 - 9.4-27.6 Violated in 10 structures by 0.05 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 3.0-3.9 3.0=100 HA3 GLY 32 + HB3 LYS 31 OK 69 69 100 100 4.2-6.1 6413/4.6=90, ~6404=78...(8) HA GLN 81 - HB3 PRO 43 far 0 98 0 - 7.7-10.6 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 67 77 95 92 5.2-7.0 6533/3.7=75, ~9251=34...(6) 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 58 79 85 87 6.0-7.4 ~9267=65, 6527/3.7=36...(4) HB ILE 77 - HB2 PRO 43 far 0 65 0 - 8.8-12.9 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: HB VAL 25 + HG LEU 51 OK 95 95 100 100 2.8-5.4 ~10911=82, 2.1/1472=48...(18) HG LEU 55 + HG LEU 51 OK 92 93 100 99 3.4-4.7 ~8071=52, 10485/9409=42...(16) HG12 ILE 23 + HG LEU 51 OK 45 100 45 100 5.3-7.4 8932/2.1=100, ~9398=62...(14) HB3 LEU 36 - HG LEU 51 far 0 90 0 - 6.7-9.4 HB3 ARG 66 - HG LEU 51 far 0 99 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 11161 from cnoeabs.peaks (1.11, 1.74, 25.56 ppm; 4.50 A): 4 out of 10 assignments used, quality = 0.99: HG LEU 51 + HG LEU 55 OK 96 100 100 96 3.4-4.7 2.1/10289=46, ~8071=40...(14) HB2 LEU 51 + HG12 ILE 23 OK 73 77 95 100 3.7-5.9 9398/2.1=80, ~9399=55...(14) HG3 ARG 66 + HG LEU 55 OK 28 93 30 100 3.2-6.8 9712/2.1=37, ~9710=27...(40) HB2 LEU 51 + HG LEU 55 OK 23 99 25 94 4.9-5.9 3.1/10289=42, ~8071=30...(16) HG LEU 51 - HG12 ILE 23 far 8 80 10 - 5.3-7.4 QD1 LEU 36 - HG LEU 55 far 0 63 0 - 5.8-6.2 HB VAL 14 - HG12 ILE 23 far 0 77 0 - 7.9-9.0 HG2 LYS 13 - HG12 ILE 23 far 0 45 0 - 8.2-10.0 HG3 LYS 13 - HG12 ILE 23 far 0 45 0 - 8.3-10.2 QG2 THR 8 - HG LEU 55 far 0 79 0 - 8.9-10.3 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 3 assignments used, quality = 1.00: HA GLU 63 + HD2 ARG 66 OK 100 100 100 100 3.2-6.2 1964/3.4=96...(9) HA LEU 55 + HD2 ARG 66 OK 49 70 70 100 4.2-7.3 9527/9525=81...(25) HA GLN 50 - HD2 ARG 66 far 0 85 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 11163 from cnoeabs.peaks (3.67, 1.13, 28.16 ppm; 5.33 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 63 + HG3 ARG 66 OK 100 100 100 100 2.4-5.7 1964/2.9=94...(9) HB3 PHE 79 - HD3 LYS 98 poor 16 54 45 65 5.4-8.2 ~10701=24, 2.4/10700=16...(8) HA LEU 55 - HG3 ARG 66 far 7 70 10 - 5.1-8.0 HA2 GLY 97 - HD3 LYS 98 far 0 54 0 - 6.6-7.8 HA GLN 96 - HD3 LYS 98 far 0 44 0 - 7.1-8.5 HA LEU 83 - HD3 LYS 98 far 0 51 0 - 9.7-13.3 HA GLN 50 - HG3 ARG 66 far 0 85 0 - 10.0-13.4 Violated in 2 structures by 0.03 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: QG2 VAL 69 + HG3 ARG 66 OK 93 100 100 93 3.2-5.1 8455/3.8=62...(14) QD1 ILE 67 + HG3 ARG 66 OK 92 92 100 100 1.9-3.6 8428=92, 11166/1.8=90...(15) HB3 LEU 55 + HG3 ARG 66 OK 64 98 65 100 3.2-5.9 3.1/9712=32, 9714/2.8=31...(42) HG2 LYS 52 - HG3 ARG 66 far 15 98 15 - 4.3-9.2 QG2 ILE 90 - HD3 LYS 98 far 0 55 0 - 5.4-10.2 QD2 LEU 36 - HG3 ARG 66 far 0 99 0 - 6.1-8.2 QD1 ILE 23 - HG3 ARG 66 far 0 82 0 - 8.5-11.3 QG2 ILE 23 - HD3 LYS 98 far 0 44 0 - 9.4-12.7 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 6 assignments used, quality = 0.95: QD1 ILE 67 + HG2 ARG 66 OK 92 92 100 100 2.1-3.2 11166=92, 8428/1.8=66...(13) QG2 VAL 69 + HG2 ARG 66 OK 43 100 55 77 3.8-5.1 8455/3.8=42...(10) HB3 LEU 55 - HG2 ARG 66 far 5 98 5 - 4.2-5.9 HG2 LYS 52 - HG2 ARG 66 far 0 98 0 - 4.8-9.3 QD2 LEU 36 - HG2 ARG 66 far 0 99 0 - 7.2-8.2 QD1 ILE 23 - HG2 ARG 66 far 0 82 0 - 9.2-11.4 Violated in 0 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 = 0.95: HG2 ARG 66 + QD1 ILE 67 OK 95 100 100 95 2.1-3.2 1.8/8428=55, 11165=42...(13) HB ILE 61 - QD1 ILE 67 far 0 85 0 - 7.1-8.8 HG2 LYS 58 - QD1 ILE 67 far 0 95 0 - 9.3-12.8 Violated in 4 structures by 0.01 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 51 + HB VAL 69 OK 73 100 90 81 2.8-5.6 ~11169=29, 9402/2.1=25...(12) QD1 LEU 12 + HB VAL 69 OK 71 99 90 79 2.8-4.1 8077=21, 10921/3.0=17...(13) QG2 VAL 25 + HB VAL 69 OK 65 100 100 65 1.8-2.0 8077=18, 9402/2.1=17...(14) QG1 VAL 69 + HB VAL 69 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 ILE 11 - HB VAL 69 far 0 100 0 - 5.8-6.8 QG1 VAL 69 - HB2 GLN 27 far 0 42 0 - 6.0-7.0 QG2 VAL 102 - HB VAL 69 far 0 96 0 - 6.2-8.1 QG1 VAL 103 - HB VAL 69 far 0 95 0 - 6.3-10.1 QG2 VAL 6 - HB2 GLN 27 far 0 73 0 - 6.4-8.6 QG2 VAL 25 - HB2 GLN 27 far 0 79 0 - 6.6-7.3 QG1 VAL 6 - HB2 GLN 27 far 0 77 0 - 6.7-10.7 QG1 VAL 69 - HB3 GLN 27 far 0 42 0 - 6.7-8.0 QG2 VAL 25 - HB3 GLN 27 far 0 78 0 - 6.8-7.7 QD1 LEU 51 - HB2 GLN 27 far 0 80 0 - 7.3-10.5 QG2 VAL 6 - HB3 GLN 27 far 0 72 0 - 7.4-9.2 QG2 ILE 11 - HB3 GLN 27 far 0 79 0 - 7.6-8.3 QG2 ILE 11 - HB2 GLN 27 far 0 80 0 - 7.6-8.2 QD1 LEU 51 - HB3 GLN 27 far 0 79 0 - 7.6-9.7 QG1 VAL 6 - HB3 GLN 27 far 0 76 0 - 7.9-11.2 QG1 VAL 103 - HB3 GLN 27 far 0 71 0 - 8.4-10.9 QD1 LEU 109 - HB3 GLN 27 far 0 74 0 - 8.6-26.6 QG1 VAL 103 - HB2 GLN 27 far 0 72 0 - 8.8-11.6 QD1 LEU 12 - HB3 GLN 27 far 0 78 0 - 9.5-10.3 QD1 LEU 12 - HB2 GLN 27 far 0 78 0 - 9.5-10.1 QD1 LEU 109 - HB2 GLN 27 far 0 75 0 - 10.0-27.4 Violated in 0 structures by 0.00 A. Peak 11168 from cnoeabs.peaks (1.00, 1.97, 31.29 ppm; 4.41 A): 3 out of 10 assignments used, quality = 0.94: QG1 VAL 25 + HB VAL 69 OK 69 90 100 77 2.8-3.7 2.1/11167=24, 8952=21...(9) QG1 VAL 25 + HB3 GLN 27 OK 55 65 100 84 4.3-5.2 8999/4.0=25, 8952=22...(12) QG1 VAL 25 + HB2 GLN 27 OK 55 66 100 83 4.1-4.8 8999/4.0=25, 8952=22...(11) QG2 THR 37 - HB3 GLN 27 far 4 80 5 - 5.2-5.9 QG2 THR 37 - HB2 GLN 27 far 0 80 0 - 5.4-6.2 QG2 THR 37 - HB VAL 69 far 0 100 0 - 5.9-6.8 QG2 THR 33 - HB3 GLN 27 far 0 68 0 - 6.0-6.8 QG2 THR 33 - HB2 GLN 27 far 0 68 0 - 6.4-7.0 QG2 THR 74 - HB VAL 69 far 0 68 0 - 9.4-10.2 QG2 THR 33 - HB VAL 69 far 0 92 0 - 9.5-10.6 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 = 0.92: QD2 LEU 51 + QG2 VAL 69 OK 92 99 100 93 2.5-3.2 9401=53, 8495/8449=30...(13) HB2 LYS 52 - QG2 VAL 69 far 0 97 0 - 5.3-7.1 QG2 VAL 14 - QG2 VAL 69 far 0 96 0 - 7.3-8.1 HG12 ILE 77 - QG2 VAL 69 far 0 98 0 - 9.3-10.7 Violated in 18 structures by 0.19 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 2.5-4.2 4.2=100 HA ALA 95 - HE3 TRP 80 far 0 89 0 - 8.4-13.6 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 = 0.91: HB3 LYS 84 + HA GLN 81 OK 91 99 100 92 2.7-4.0 11178=69, 1.8/11174=64...(5) HG2 PRO 43 - HA GLN 81 far 0 77 0 - 8.0-11.8 HD3 LYS 88 - HA GLN 81 far 0 99 0 - 8.8-12.3 HD2 LYS 88 - HA GLN 81 far 0 99 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 11174 from cnoeabs.peaks (0.85, 3.86, 57.93 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.97: HB2 LYS 84 + HA GLN 81 OK 97 99 100 98 2.8-5.3 1.8/11173=90, 11179=57...(5) QD2 LEU 17 - HA GLN 81 far 0 100 0 - 9.4-12.2 QD1 LEU 17 - HA GLN 81 far 0 99 0 - 9.6-11.3 Violated in 8 structures by 0.10 A. Peak 11175 from cnoeabs.peaks (1.70, 1.56, 40.25 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: HB3 LYS 88 + HB3 LEU 83 OK 93 98 95 100 3.3-6.2 10073/3.1=92...(22) Violated in 4 structures by 0.12 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 2.1-5.7 10565/3.1=90...(23) Violated in 3 structures by 0.05 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 2.7-4.0 11173=99, 11174/1.8=68...(4) HA ILE 61 + HB3 LYS 58 OK 28 34 100 84 4.2-5.3 2.9/9618=30, ~6801=24...(15) HD3 PRO 43 - HB3 LYS 84 far 0 99 0 - 7.8-10.5 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 2.8-5.3 11173/1.8=100, 11174=99...(5) HD3 PRO 43 - HB2 LYS 84 far 0 100 0 - 7.7-11.1 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 13 30 45 - 4.1-6.2 QG2 VAL 29 - HB3 LYS 58 far 0 46 0 - 9.1-10.9 Violated in 19 structures by 0.93 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 - 6.4-12.8 QG2 VAL 6 - HB3 LYS 58 far 0 30 0 - 6.8-12.3 QD1 LEU 51 - HB3 LYS 58 far 0 45 0 - 7.4-11.3 QG1 VAL 69 - HB3 LYS 58 far 0 39 0 - 8.5-10.0 QG2 VAL 25 - HB3 LYS 58 far 0 38 0 - 8.6-10.3 QD1 LEU 17 - HB3 LYS 84 far 0 70 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 11182 from cnoeabs.peaks (0.76, 2.69, 41.89 ppm; 4.53 A): 2 out of 9 assignments used, quality = 0.64: QG2 VAL 69 + HB3 PHE 10 OK 46 46 100 100 3.9-4.9 9806/1.8=77, ~8453=69...(15) QD2 LEU 36 + HB3 PHE 10 OK 34 34 100 99 3.1-3.8 8238/2.5=66, ~8241=58...(11) QD1 ILE 11 - HB3 PHE 10 far 0 55 0 - 5.5-5.8 HB3 LEU 55 - HB3 PHE 10 far 0 53 0 - 6.2-7.8 QG2 ILE 28 - HB3 PHE 10 far 0 43 0 - 6.7-7.0 QG2 VAL 29 - HB3 PHE 10 far 0 33 0 - 7.3-8.0 QG2 ILE 90 - HE2 LYS 84 far 0 88 0 - 8.1-13.2 QD1 ILE 23 - HB3 PHE 10 far 0 56 0 - 9.4-10.3 QG1 VAL 29 - HB3 PHE 10 far 0 55 0 - 9.7-10.3 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 - HD2 LYS 84 far 0 84 0 - 7.8-12.5 QG2 ILE 90 - HG2 LYS 84 far 0 92 0 - 9.0-12.9 Violated in 20 structures by 5.89 A. Peak 11184 from cnoeabs.peaks (7.53, 0.66, 13.00 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.95: H ALA 95 + QD1 ILE 90 OK 95 100 95 100 1.9-5.9 10121=90, 2.9/8522=88...(11) H LEU 83 - QD1 ILE 90 poor 20 99 20 - 5.4-10.6 H GLN 86 - QD1 ILE 90 far 0 82 0 - 7.2-11.3 Violated in 2 structures by 0.06 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 2.4-4.1 4.1=100 HZ3 TRP 16 - HB3 GLN 96 far 0 68 0 - 9.2-14.2 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 2.9-4.1 4.1=100 HZ3 TRP 16 - HB2 GLN 96 far 0 61 0 - 9.4-13.7 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 2.6-4.9 2.9/8128=100, ~8127=87...(14) 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 6 assignments used, quality = 0.98: H SER 105 + HG LEU 15 OK 85 100 85 100 3.5-12.7 10255/2.1=93...(10) H LEU 15 + HG LEU 15 OK 65 65 100 100 4.3-4.9 5.0=100 H LEU 15 + QD1 LEU 17 OK 61 65 100 95 5.0-6.7 4.8/394=41, 4.0/391=40...(9) H SER 105 - QD1 LEU 17 far 0 99 0 - 7.8-14.6 H LYS 13 - HG LEU 15 far 0 100 0 - 9.0-11.0 H TRP 80 - QD1 LEU 17 far 0 84 0 - 9.8-11.1 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 = 1.00: H ALA 22 + QD1 LEU 17 OK 100 100 100 100 2.9-4.7 2.9/8126=97...(11) H ALA 22 + HG LEU 15 OK 90 100 90 100 4.0-6.1 ~8125=63, 11188/3.0=54...(12) 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 = 0.66: QE TYR 39 + HB2 LEU 15 OK 66 70 95 100 2.1-7.2 8104/3.1=73, 8101/3.1=65...(13) Violated in 3 structures by 0.08 A. Peak 11192 from cnoeabs.peaks (8.87, 0.96, 41.65 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.98: H SER 105 + HB2 LEU 15 OK 90 100 90 100 4.4-12.3 10255/3.1=84...(10) H LEU 15 + HB2 LEU 15 OK 82 82 100 100 2.4-3.3 4.0=100 H LYS 13 - HB2 LEU 15 far 0 98 0 - 7.7-9.0 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 2.5-3.2 10054=100...(15) 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 1.9-2.5 11199/2.1=75...(12) HE22 GLN 81 - QD1 LEU 83 far 0 81 0 - 7.7-9.4 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 = 0.98: HH2 TRP 16 + QD2 LEU 83 OK 98 100 100 98 3.7-4.0 2.5/10588=64...(12) HE22 GLN 81 - QD2 LEU 83 far 0 90 0 - 7.7-9.7 Violated in 19 structures by 0.11 A. Peak 11200 from cnoeabs.peaks (8.80, 0.60, 26.39 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.93: H ILE 90 + QD1 LEU 83 OK 93 99 100 93 2.4-4.3 4.0/10569=73...(7) H ASN 85 - QD1 LEU 83 far 0 79 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 11201 from cnoeabs.peaks (8.78, 0.56, 22.31 ppm; 5.39 A): 2 out of 2 assignments used, quality = 1.00: H ILE 90 + QD2 LEU 83 OK 99 99 100 100 2.9-5.1 4.0/10570=90...(5) H ASN 85 + QD2 LEU 83 OK 77 98 100 79 5.1-5.9 7460/4.9=69, 7477/4.7=23 Violated in 0 structures by 0.00 A. Peak 11205 from cnoeabs.peaks (2.34, 0.85, 17.61 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.79: HB2 ASP 26 + QG2 ILE 11 OK 79 90 90 98 3.6-4.5 8049/2.1=31, 8988=30...(25) HB3 ASP 26 - QG2 ILE 11 far 9 95 10 - 3.7-5.2 HB2 GLU 101 - QG2 ILE 11 far 0 98 0 - 4.3-6.6 HB2 PRO 100 - QG2 ILE 11 far 0 82 0 - 7.8-9.5 Violated in 20 structures by 0.59 A. Peak 11206 from cnoeabs.peaks (2.30, 0.77, 13.56 ppm; 3.51 A): 2 out of 15 assignments used, quality = 0.98: HB2 ASP 26 + QD1 ILE 11 OK 89 90 100 99 2.0-3.2 8050/167=55...(31) HB3 ASP 26 + QD1 ILE 11 OK 82 82 100 100 1.9-3.4 ~11205=34, ~8050=32...(32) HB3 GLN 72 - QD1 ILE 23 far 0 83 0 - 6.3-8.9 HG2 GLN 72 - QD1 ILE 23 far 0 95 0 - 6.5-8.0 HG2 GLN 49 - QD1 ILE 23 far 0 95 0 - 7.4-8.8 HB2 GLU 75 - QD1 ILE 23 far 0 71 0 - 7.6-8.6 HG2 GLN 72 - QD1 ILE 11 far 0 100 0 - 7.9-9.3 HG3 GLU 54 - QD1 ILE 23 far 0 55 0 - 8.3-9.7 HG2 GLU 101 - QD1 ILE 11 far 0 95 0 - 8.4-11.0 HB3 GLN 72 - QD1 ILE 11 far 0 91 0 - 8.5-10.7 HB3 GLU 75 - QD1 ILE 23 far 0 73 0 - 8.8-9.8 HG2 GLN 96 - QD1 ILE 11 far 0 70 0 - 8.9-13.9 HG3 GLU 101 - QD1 ILE 11 far 0 96 0 - 9.1-11.4 HB3 ASP 26 - QD1 ILE 23 far 0 74 0 - 9.7-11.5 HB2 ASP 26 - QD1 ILE 23 far 0 82 0 - 9.7-10.9 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 2.0-3.7 8050/166=63...(26) HB3 ASP 26 + HG13 ILE 11 OK 75 75 100 100 2.3-3.9 8218/9106=47, ~11205=42...(26) HB2 GLN 19 - HG LEU 17 far 0 29 0 - 6.6-8.8 HG2 GLN 72 - HG13 ILE 11 far 0 100 0 - 8.4-9.8 HB3 GLN 72 - HG13 ILE 11 far 0 95 0 - 9.5-11.9 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 5 assignments used, quality = 0.96: HB2 ASP 26 + HG12 ILE 11 OK 84 84 100 100 2.0-4.3 8050/165=80...(26) HB3 ASP 26 + HG12 ILE 11 OK 75 75 100 100 2.3-4.7 ~11205=52, ~8050=50...(25) HG2 GLN 72 - HG12 ILE 11 far 0 100 0 - 8.2-9.7 HB3 GLN 72 - HG12 ILE 11 far 0 95 0 - 9.0-11.9 HG2 GLU 101 - HG12 ILE 11 far 0 98 0 - 9.7-13.2 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 6 assignments used, quality = 0.88: HB2 ASP 26 + HB ILE 11 OK 71 71 100 99 2.0-3.6 8050/2.1=69, 4.0/8984=33...(25) HB3 ASP 26 + HB ILE 11 OK 58 61 95 99 2.2-4.5 ~11205=47, ~8050=44...(25) HG2 GLN 72 - HB ILE 11 far 0 100 0 - 6.9-8.5 HB3 GLN 72 - HB ILE 11 far 0 99 0 - 7.8-10.2 HG2 GLU 101 - HB ILE 11 far 0 100 0 - 9.6-11.3 HG3 GLU 101 - HB ILE 11 far 0 100 0 - 9.9-11.4 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 7 assignments used, quality = 0.00: QG2 VAL 6 - QG2 VAL 29 far 0 96 0 - 4.4-6.2 QG1 VAL 6 - QG2 VAL 29 far 0 99 0 - 5.4-8.4 QD1 LEU 109 - QG2 VAL 29 far 0 98 0 - 5.8-23.9 QG2 ILE 11 - QG2 VAL 29 far 0 100 0 - 7.1-8.1 QG1 VAL 69 - QG2 VAL 29 far 0 59 0 - 8.2-9.1 QG1 VAL 103 - QG2 VAL 29 far 0 94 0 - 8.4-10.7 QG2 VAL 25 - QG2 VAL 29 far 0 100 0 - 9.0-9.6 Violated in 20 structures by 2.14 A. Peak 11211 from cnoeabs.peaks (0.85, 0.75, 20.64 ppm; 2.63 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 6 - QG1 VAL 29 far 5 96 5 - 3.3-7.2 QG1 VAL 6 - QG1 VAL 29 far 0 99 0 - 4.5-9.2 QD1 LEU 109 - QG1 VAL 29 far 0 98 0 - 6.5-25.6 QG2 ILE 11 - QG1 VAL 29 far 0 100 0 - 8.6-9.7 Violated in 20 structures by 2.30 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 = 0.99: HA THR 33 + QD1 ILE 11 OK 99 100 100 100 3.5-4.6 936/8213=65, ~9106=55...(11) HA PHE 104 - QD1 ILE 11 far 0 99 0 - 7.2-10.4 HA PHE 104 - QD1 ILE 23 far 0 94 0 - 9.0-12.9 Violated in 0 structures by 0.00 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 2.9-4.0 9060=94, 750/8221=61...(14) H PHE 10 - QG2 THR 33 far 0 95 0 - 6.1-6.6 Violated in 7 structures by 0.08 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 2.9-4.3 8408=95, 9687/1.8=77...(16) Violated in 1 structures by 0.01 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 - 4.9-5.5 QB ALA 64 - QG1 VAL 69 far 0 93 0 - 6.3-6.9 HD3 LYS 58 - QG1 VAL 69 far 0 81 0 - 7.4-9.7 HB3 LYS 52 - QG1 VAL 69 far 0 91 0 - 7.8-9.8 Violated in 20 structures by 1.71 A. Peak 11218 from cnoeabs.peaks (1.49, 0.91, 22.20 ppm; 4.08 A): 0 out of 15 assignments used, quality = 0.00: HG LEU 12 - QG1 VAL 14 far 2 38 5 - 4.9-5.7 QB ALA 73 - QG1 VAL 69 far 0 61 0 - 5.1-6.1 HB3 LEU 51 - QG1 VAL 69 far 0 87 0 - 5.2-8.0 QB ALA 73 - QG1 VAL 14 far 0 42 0 - 5.4-6.6 HG LEU 12 - QG1 VAL 69 far 0 56 0 - 5.5-6.6 HB2 LEU 36 - QG1 VAL 69 far 0 53 0 - 6.3-7.5 HD2 LYS 13 - QG1 VAL 14 far 0 58 0 - 6.6-9.1 HB ILE 77 - QG1 VAL 14 far 0 39 0 - 6.7-7.7 HD3 LYS 13 - QG1 VAL 14 far 0 58 0 - 7.4-8.6 HD3 LYS 13 - QG1 VAL 69 far 0 82 0 - 7.6-8.6 HD2 LYS 13 - QG1 VAL 69 far 0 82 0 - 7.7-8.8 HG3 LYS 58 - QG1 VAL 69 far 0 66 0 - 7.7-10.2 HB2 LEU 109 - QG1 VAL 14 far 0 57 0 - 8.7-17.5 HB3 LEU 51 - QG1 VAL 14 far 0 62 0 - 9.0-11.0 QB ALA 45 - QG1 VAL 14 far 0 48 0 - 9.2-11.3 Violated in 19 structures by 0.18 A. Peak 11219 from cnoeabs.peaks (1.16, 0.92, 22.20 ppm; 3.43 A): 1 out of 11 assignments used, quality = 0.67: HB2 LEU 12 + QG1 VAL 69 OK 67 72 100 94 3.0-4.2 10839=63, 10842/2.1=45...(10) HG3 ARG 66 - QG1 VAL 69 far 0 54 0 - 5.3-6.5 QD1 LEU 36 - QG1 VAL 69 far 0 76 0 - 6.0-6.9 HG2 LYS 13 - QG1 VAL 69 far 0 75 0 - 6.4-8.9 HB2 LYS 98 - QG1 VAL 14 far 0 69 0 - 6.6-8.8 HG3 LYS 13 - QG1 VAL 69 far 0 75 0 - 6.8-9.2 HG3 LYS 13 - QG1 VAL 14 far 0 71 0 - 7.0-8.1 HG2 LYS 13 - QG1 VAL 14 far 0 71 0 - 7.1-7.7 HB2 LEU 12 - QG1 VAL 14 far 0 67 0 - 7.3-8.1 HD3 LYS 52 - QG1 VAL 69 far 0 80 0 - 9.3-10.3 HD2 LYS 84 - QG1 VAL 14 far 0 40 0 - 9.5-12.8 Violated in 12 structures by 0.21 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 = 0.98: HD2 HIS 7 + HB2 HIS 7 OK 98 100 100 98 2.7-3.9 4.0=83, 88/1.8=73...(4) Violated in 5 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 77 93 100 83 6.2-6.7 ~273=60, 6139/3.0=33...(5) HG3 LYS 13 + HA VAL 14 OK 61 93 80 82 6.3-7.0 ~273=60, ~6139=27...(5) HB2 LEU 51 - HA VAL 14 far 0 84 0 - 8.4-10.8 HG LEU 51 - HA VAL 14 far 0 93 0 - 9.0-11.3 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 3 assignments used, quality = 0.99: QD PHE 104 + QG1 VAL 14 OK 98 100 100 98 1.9-5.0 2.2/11228=62...(13) HD1 TRP 16 + QG1 VAL 14 OK 25 91 30 93 2.5-7.3 4.6/8833=48, 3.9/8832=47...(8) HE21 GLN 27 - QG1 VAL 25 far 0 51 0 - 7.7-8.4 Violated in 1 structures by 0.01 A. Peak 11228 from cnoeabs.peaks (7.29, 0.95, 22.15 ppm; 4.08 A): 2 out of 18 assignments used, quality = 0.92: QE PHE 104 + QG1 VAL 14 OK 88 92 100 96 1.9-3.4 2.2/11227=47...(15) QD PHE 99 + QG1 VAL 14 OK 31 99 40 79 4.1-5.7 8817/2.1=29, 10917=26...(10) HH2 TRP 42 - QG1 VAL 14 far 5 96 5 - 4.4-12.2 HZ2 TRP 48 - QG2 THR 74 far 0 36 0 - 5.0-5.8 HH2 TRP 60 - QG1 VAL 25 far 0 30 0 - 5.4-6.1 QE PHE 79 - QG1 VAL 14 far 0 96 0 - 5.5-7.8 HZ PHE 10 - QG1 VAL 25 far 0 34 0 - 6.0-6.6 HE3 TRP 48 - QG2 THR 74 far 0 45 0 - 6.1-7.6 H PHE 99 - QG1 VAL 14 far 0 70 0 - 6.2-7.8 HH2 TRP 42 - QG2 THR 74 far 0 48 0 - 6.3-9.1 HE3 TRP 80 - QG1 VAL 14 far 0 99 0 - 6.6-8.1 QD PHE 99 - QG2 THR 74 far 0 51 0 - 7.3-8.5 H ASN 20 - QG1 VAL 14 far 0 92 0 - 7.9-9.5 HE3 TRP 60 - QG1 VAL 25 far 0 49 0 - 8.0-8.8 HE3 TRP 80 - QG2 THR 74 far 0 51 0 - 8.5-11.9 QE PHE 79 - QG2 THR 74 far 0 48 0 - 9.3-10.5 HZ2 TRP 48 - QG1 VAL 25 far 0 34 0 - 9.4-10.3 QE PHE 104 - QG2 THR 74 far 0 45 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 11229 from cnoeabs.peaks (1.12, 5.25, 57.13 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.93: HB VAL 14 + HA PHE 104 OK 93 100 95 98 2.5-6.4 2.1/10244=92...(4) HG3 LYS 13 - HA PHE 104 poor 16 79 20 - 4.8-10.6 HG2 LYS 13 - HA PHE 104 far 8 79 10 - 4.7-10.0 HB2 LYS 98 - HA PHE 104 far 0 82 0 - 9.2-12.7 Violated in 1 structures by 0.07 A. Peak 11230 from cnoeabs.peaks (2.95, 3.78, 29.83 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.86: HB3 PHE 104 + HB3 TRP 16 OK 72 98 75 97 2.8-11.4 4.4/8838=75...(8) HB2 PHE 104 + HB3 TRP 16 OK 52 97 55 97 4.3-10.6 4.4/8838=75...(6) Violated in 6 structures by 0.40 A. Peak 11231 from cnoeabs.peaks (7.16, -0.02, 15.59 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 104 + QB ALA 95 OK 95 99 100 96 2.7-5.2 3.8/10131=64...(8) HD1 TRP 16 + QB ALA 95 OK 76 99 95 80 2.3-6.0 10927=57, 5.0/10934=34...(6) Violated in 0 structures by 0.00 A. Peak 11232 from cnoeabs.peaks (3.78, 2.93, 40.59 ppm; 6.00 A): 8 out of 14 assignments used, quality = 1.00: HB2 PHE 79 + HB3 ASP 82 OK 92 93 100 100 4.6-6.8 3.0/10370=85, ~10371=82...(9) HA TRP 80 + HB3 ASP 82 OK 89 90 100 99 5.0-5.6 10580/10247=89...(8) HB3 TRP 16 + HB3 PHE 104 OK 74 100 75 99 2.8-11.4 8838/4.4=75, 11230=56...(8) HB2 SER 105 + HB2 PHE 104 OK 74 81 100 92 5.1-6.8 ~10731=60, ~10730=38...(6) HB2 SER 105 + HB3 PHE 104 OK 73 80 100 91 4.7-6.6 ~10731=60, ~10730=38...(6) HB3 SER 105 + HB2 PHE 104 OK 72 79 100 91 5.1-6.9 ~10731=60, ~10730=38...(5) HB3 SER 105 + HB3 PHE 104 OK 71 79 100 91 3.9-6.8 ~10731=60, ~10730=38...(5) HB3 TRP 16 + HB2 PHE 104 OK 54 100 55 98 4.3-10.6 8838/4.4=75...(6) HA3 GLY 97 - HB2 PHE 104 far 5 96 5 - 5.6-9.9 HA3 GLY 97 - HB3 PHE 104 far 5 96 5 - 6.3-11.0 HA LYS 84 - HB3 ASP 82 far 0 80 0 - 7.3-8.1 HA LYS 98 - HB3 PHE 104 far 0 80 0 - 7.4-12.7 HA LYS 98 - HB2 PHE 104 far 0 81 0 - 7.5-12.0 HB2 PHE 79 - HB3 PHE 104 far 0 100 0 - 10.0-14.2 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 3.0-3.5 6091/6081=91...(17) QB ALA 64 - HA PHE 10 far 0 77 0 - 9.3-10.1 HG LEU 70 - HA PHE 10 far 0 90 0 - 9.9-11.2 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 3.1-3.8 6090/6081=93, 10286=70...(14) QG2 THR 33 + HA PHE 10 OK 70 71 100 98 5.1-5.5 9104/9047=54...(8) QG2 THR 8 + HA PHE 10 OK 69 69 100 99 4.0-4.9 8025/3.7=56...(13) 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 3.0-3.7 9015/2.5=94, 8045/3.0=83...(13) HA PRO 35 - HB3 PHE 10 far 0 100 0 - 8.1-9.0 HA GLN 27 - HB3 ASP 65 far 0 68 0 - 8.4-9.3 HA LEU 17 - HE2 LYS 84 far 0 52 0 - 8.8-14.4 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 4.3-4.9 11235/1.8=88...(13) HA LEU 17 - HE3 LYS 84 far 0 78 0 - 9.6-14.9 HA PRO 35 - HB2 PHE 10 far 0 100 0 - 9.8-10.7 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 5 assignments used, quality = 1.00: HB3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.8-4.4 10683/8156=92...(17) HG12 ILE 90 - QE PHE 99 poor 20 79 25 - 6.0-11.5 HG2 GLU 110 - QE PHE 40 far 5 90 5 - 6.6-30.7 HB3 GLU 94 - QE PHE 99 far 4 80 5 - 6.5-10.0 HG2 GLU 94 - QE PHE 99 far 0 81 0 - 8.7-12.0 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 - 9.2-13.3 Violated in 20 structures by 5.84 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 - 6.0-11.0 QG1 VAL 6 - HD1 TRP 60 poor 7 98 25 30 4.3-10.8 9612/1873=28 QD2 LEU 36 - HD1 TRP 60 far 0 57 0 - 6.7-8.0 Violated in 15 structures by 0.60 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 0 100 0 - 7.9-15.6 HD22 ASN 78 - HE3 TRP 80 far 0 100 0 - 8.9-12.9 HE21 GLN 86 - HE3 TRP 80 far 0 92 0 - 9.4-12.0 Violated in 20 structures by 2.79 A. Peak 11241 from cnoeabs.peaks (3.56, 6.88, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.80: HD2 PRO 43 + HH2 TRP 80 OK 80 84 95 100 2.5-9.3 1.8/11129=100, 9247=83...(9) Violated in 1 structures by 0.16 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 3.1-6.3 11007/2.5=100...(10) HG2 GLN 81 + HH2 TRP 80 OK 59 98 70 87 4.2-9.0 10650/2.4=55...(6) Violated in 1 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (5.12, 6.88, 124.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: HA ASN 20 + HH2 TRP 80 OK 98 98 100 100 2.6-6.0 9245/11129=79, ~8114=77...(9) HA ASP 46 - HH2 TRP 80 far 0 99 0 - 10.0-16.7 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 4 assignments used, quality = 1.00: HB2 LYS 98 + QD PHE 99 OK 100 100 100 100 2.4-5.2 1.8/10731=95...(29) HB VAL 14 + QD PHE 99 OK 77 82 100 93 4.8-6.5 10930/9916=46...(7) HD3 LYS 98 + QD PHE 99 OK 66 66 100 100 3.1-5.6 3.5/10731=83...(26) HB2 LEU 12 - QD PHE 99 far 0 72 0 - 8.2-9.2 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 7 assignments used, quality = 1.00: QD PHE 79 + QE PHE 99 OK 99 99 100 100 2.0-4.0 10841=96, 10846/2.2=91...(22) H LEU 51 + QE PHE 40 OK 82 82 100 100 3.3-4.3 4.6/8156=74, 2.9/8325=36...(17) H TYR 39 + QE PHE 40 OK 56 60 100 93 5.4-5.9 ~10353=48, ~10771=47...(7) HE3 TRP 16 - QE PHE 99 poor 20 100 20 - 4.6-9.8 H GLU 94 - QE PHE 99 far 0 71 0 - 7.9-11.1 HE22 GLN 96 - QE PHE 99 far 0 59 0 - 8.2-11.8 H LYS 84 - QE PHE 99 far 0 90 0 - 9.8-11.7 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 4 assignments used, quality = 0.98: HG LEU 17 + QD2 LEU 15 OK 98 98 100 100 1.9-3.6 11251=98, ~10210=78...(15) HG LEU 83 - HG3 LYS 98 far 0 32 0 - 7.5-10.8 HB2 LYS 88 - HG3 LYS 98 far 0 30 0 - 8.7-12.6 HD3 LYS 84 - QD2 LEU 15 far 0 100 0 - 9.9-14.4 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 2.9-5.6 2.1/10210=100...(14) 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 = 0.89: HG LEU 17 + HB2 LEU 15 OK 89 99 90 100 4.6-6.8 11251/3.1=84, ~10210=67...(15) Violated in 10 structures by 0.26 A. Peak 11250 from cnoeabs.peaks (0.12, 1.38, 26.78 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 15 + HG LEU 17 OK 100 100 100 100 2.9-5.6 10210/2.1=100...(14) QB ALA 22 + HG LEU 17 OK 100 100 100 100 3.5-5.8 8126/2.1=100...(7) QD1 ILE 61 - HG13 ILE 11 far 0 40 0 - 8.6-9.1 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 1.9-3.6 ~10210=58, 11247=56...(15) QD1 LEU 55 - HG13 ILE 11 far 0 46 0 - 7.2-8.5 QD2 LEU 51 - HG13 ILE 11 far 0 27 0 - 8.2-9.6 Violated in 0 structures by 0.00 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 2.0-3.5 ~11147=50, ~10828=40...(15) QD PHE 99 + HB VAL 102 OK 71 72 100 100 2.9-3.7 ~10216=51, 2.7/9007=48...(16) HZ PHE 10 - HG3 GLN 27 far 15 98 15 - 4.7-8.1 HE3 TRP 60 - HG3 GLN 27 far 0 71 0 - 5.8-8.7 QE PHE 79 - HB VAL 102 far 0 80 0 - 7.5-9.3 HH2 TRP 16 - HB VAL 102 far 0 86 0 - 8.2-10.8 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 12 assignments used, quality = 0.96: QE PHE 104 + QG2 VAL 102 OK 79 82 100 96 2.7-4.5 2.2/11147=40...(18) QD PHE 99 + QG2 VAL 102 OK 63 63 100 99 2.0-3.3 2.7/10216=67...(18) H ASN 20 + QD2 LEU 17 OK 52 63 90 93 2.6-5.4 8115/3.1=42, 6237/3.1=38...(14) QE PHE 79 - QG2 VAL 102 far 0 73 0 - 6.9-8.3 HE3 TRP 80 - QD2 LEU 17 far 0 47 0 - 7.4-11.1 HH2 TRP 16 - QG2 VAL 102 far 0 94 0 - 7.5-9.9 HZ3 TRP 42 - QG2 VAL 102 far 0 100 0 - 9.1-13.7 HE22 GLN 81 - QD2 LEU 17 far 0 83 0 - 9.2-16.0 QE PHE 104 - QD2 LEU 17 far 0 63 0 - 9.4-10.7 HH2 TRP 16 - QD2 LEU 17 far 0 74 0 - 9.4-10.3 HZ3 TRP 42 - QD2 LEU 17 far 0 84 0 - 9.8-14.6 HZ2 TRP 48 - QG2 VAL 102 far 0 94 0 - 9.9-10.9 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 8 assignments used, quality = 0.50: QE PHE 10 + QD2 LEU 55 OK 50 62 100 81 3.0-4.2 2.2/10503=25...(12) H PHE 99 - QG2 VAL 76 far 10 100 10 - 4.4-5.4 HH2 TRP 60 - QD2 LEU 55 far 0 63 0 - 4.6-5.6 HZ3 TRP 60 - QD2 LEU 55 far 0 33 0 - 5.5-6.7 HH2 TRP 42 - QG2 VAL 76 far 0 93 0 - 6.3-11.9 HZ PHE 79 - QG2 VAL 76 far 0 99 0 - 6.6-8.1 HE22 GLN 86 - QG2 VAL 76 far 0 96 0 - 9.8-11.3 HE3 TRP 48 - QD2 LEU 55 far 0 57 0 - 10.0-10.6 Violated in 8 structures by 0.11 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 3.5-4.9 9920/2393=56...(20) H GLU 54 + QD2 LEU 55 OK 32 35 100 90 4.1-5.0 9469/2.1=46, 6689/4.5=40...(9) HE3 TRP 16 - QG2 VAL 76 far 5 99 5 - 5.0-8.3 H VAL 69 - QD2 LEU 55 far 0 60 0 - 5.8-7.0 H LEU 51 - QD2 LEU 55 far 0 49 0 - 6.3-6.9 HE22 GLN 96 - QG2 VAL 76 far 0 73 0 - 6.5-10.3 H TYR 39 - QD2 LEU 55 far 0 30 0 - 9.0-10.1 H VAL 69 - QG2 VAL 76 far 0 99 0 - 9.2-10.3 H GLU 94 - QG2 VAL 76 far 0 84 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 11257 from cnoeabs.peaks (7.51, 0.29, 21.33 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.81: H GLU 75 + QG2 VAL 76 OK 81 88 100 91 4.4-4.6 4.6/2406=50...(8) HZ2 TRP 42 - QG2 VAL 76 far 0 100 0 - 6.8-12.0 H ALA 95 - QG2 VAL 76 far 0 82 0 - 7.3-9.3 H LEU 83 - QG2 VAL 76 far 0 97 0 - 8.8-9.6 Violated in 20 structures by 0.33 A. Peak 11258 from cnoeabs.peaks (7.29, 3.70, 57.28 ppm; 4.59 A): 2 out of 7 assignments used, quality = 0.94: QE PHE 104 + HA GLN 96 OK 92 95 100 97 1.9-3.9 2.2/10696=68...(8) H PHE 99 + HA GLN 96 OK 29 63 100 46 3.1-5.3 10141/3.6=38, 4.7/7244=13 QD PHE 99 - HA GLN 96 poor 20 100 20 - 3.6-7.0 HZ PHE 10 - HA LEU 55 far 0 68 0 - 5.9-7.3 HH2 TRP 60 - HA LEU 55 far 0 52 0 - 5.9-6.9 QE PHE 79 - HA GLN 96 far 0 98 0 - 6.8-10.3 HE3 TRP 60 - HA LEU 55 far 0 88 0 - 7.5-8.3 Violated in 0 structures by 0.00 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 2.6-3.5 8771/3.2=30, ~8769=27...(18) HB VAL 103 + HA VAL 102 OK 50 100 55 91 4.6-5.8 2.1/8587=54...(9) HB VAL 76 - HA VAL 102 far 0 77 0 - 6.4-7.1 HG3 PRO 35 - HA ILE 28 far 0 63 0 - 9.1-9.9 HB3 GLN 96 - HA VAL 102 far 0 100 0 - 9.2-11.9 HB VAL 103 - HA ILE 28 far 0 80 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 11266 from cnoeabs.peaks (1.14, 4.24, 60.97 ppm; 5.13 A): 1 out of 11 assignments used, quality = 0.86: HB VAL 14 + HA VAL 102 OK 86 96 90 100 4.5-6.2 8528/3.2=77, ~8095=64...(9) HG2 LYS 13 - HA VAL 102 far 5 99 5 - 5.5-7.2 HG3 LYS 13 - HA VAL 102 far 0 99 0 - 6.0-8.8 QD1 LEU 36 - HA ILE 28 far 0 78 0 - 7.0-8.2 QD1 LEU 36 - HA VAL 29 far 0 72 0 - 7.9-8.9 HB2 LYS 98 - HA VAL 102 far 0 99 0 - 8.3-10.7 HG2 LYS 13 - HA ILE 28 far 0 78 0 - 8.9-10.5 HD3 LYS 98 - HA VAL 102 far 0 85 0 - 9.0-11.9 HG3 LYS 13 - HA ILE 28 far 0 78 0 - 9.3-10.8 QG2 THR 5 - HA VAL 29 far 0 75 0 - 9.5-12.4 HG LEU 51 - HA VAL 102 far 0 81 0 - 9.6-12.4 Violated in 13 structures by 0.32 A. Peak 11267 from cnoeabs.peaks (7.66, 7.17, 131.44 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.95: HE22 GLN 96 + QD PHE 104 OK 83 83 100 100 1.9-4.1 10959=88, 10958/2.2=88...(17) HE3 TRP 16 + QD PHE 104 OK 69 91 80 96 2.7-8.4 4.2/10867=50, 11270=42...(11) H GLU 94 - QD PHE 104 far 14 91 15 - 6.8-8.8 QD PHE 79 - QD PHE 104 far 13 83 15 - 6.1-8.9 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 2.6-3.5 3.2/8771=76, 8067/3.9=68...(18) HA ALA 24 - HB3 LEU 12 far 0 100 0 - 7.6-8.0 HA LEU 109 - HB2 LEU 17 far 0 86 0 - 8.5-31.2 HB THR 74 - HB3 LEU 12 far 0 87 0 - 9.4-10.7 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 4.3-5.2 11268/1.8=84...(18) HA ALA 24 + HB2 LEU 12 OK 79 100 80 98 6.6-7.1 ~10845=71, ~10846=44...(9) HB THR 74 - HB2 LEU 12 far 0 87 0 - 9.0-10.3 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 78 100 80 98 2.7-8.4 10867/4.2=61, 10931=48...(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 2.6-4.7 11272/2.1=91, ~11273=70...(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 = 1.00: HB2 TRP 80 + QG1 VAL 21 OK 100 100 100 100 2.6-3.9 1.8/11273=79...(11) Violated in 0 structures by 0.00 A. Peak 11273 from cnoeabs.peaks (3.48, 0.31, 20.01 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + QG1 VAL 21 OK 100 100 100 100 2.0-4.5 1.8/11272=75...(14) HA PRO 43 - QG1 VAL 21 poor 12 59 20 - 4.6-7.8 HA ALA 95 - QG1 VAL 21 far 0 100 0 - 8.8-11.3 Violated in 3 structures by 0.02 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 2.5-4.0 11273/2.1=100...(11) HA ALA 95 - QG2 VAL 21 far 0 100 0 - 7.1-9.2 HA PRO 43 - QG2 VAL 21 far 0 59 0 - 7.2-10.1 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 4.9-6.0 6451/9179=72...(15) HB3 LEU 109 - HA ASP 26 far 0 100 0 - 7.7-27.0 HG LEU 12 - HA ASP 26 far 0 91 0 - 8.3-8.8 HG LEU 109 - HA ASP 26 far 0 97 0 - 9.1-26.2 QB ALA 73 - HA ASP 26 far 0 87 0 - 9.5-10.3 Violated in 11 structures by 0.21 A. Peak 11276 from cnoeabs.peaks (2.16, 5.31, 52.61 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.76: HB2 PRO 35 + HA ASP 26 OK 76 85 90 99 5.1-6.2 2.3/10941=91...(5) HG3 GLN 27 - HA ASP 26 poor 17 84 20 - 5.1-6.6 HB3 GLU 54 - HA ASP 26 far 0 96 0 - 8.6-10.0 HG2 GLU 110 - HA ASP 26 far 0 100 0 - 9.2-27.5 Violated in 20 structures by 0.66 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 - 10.0-11.4 Violated in 20 structures by 5.61 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 - 6.7-7.5 HB2 GLU 110 - HA ASP 26 far 0 100 0 - 7.0-26.0 HB VAL 103 - HA ASP 26 far 0 96 0 - 7.6-10.6 HB3 LEU 12 - HA ASP 26 far 0 88 0 - 8.4-8.8 Violated in 20 structures by 1.26 A. Peak 11279 from cnoeabs.peaks (3.95, 5.31, 52.61 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.65: HB THR 33 + HA ASP 26 OK 65 100 65 100 5.5-6.6 8217/3.0=98...(7) Violated in 20 structures by 0.75 A. Peak 11280 from cnoeabs.peaks (1.56, 1.97, 31.64 ppm; 3.47 A): 0 out of 20 assignments used, quality = 0.00: HG LEU 36 - HB3 GLN 27 far 15 100 15 - 4.1-5.1 HG LEU 36 - HB2 GLN 27 far 5 100 5 - 4.3-5.5 HG LEU 12 - HB VAL 69 far 0 44 0 - 5.1-6.5 HB2 ARG 66 - HB VAL 69 far 0 63 0 - 6.3-7.2 HB2 LEU 55 - HB2 GLN 27 far 0 59 0 - 6.9-9.7 HB2 LEU 55 - HB VAL 69 far 0 41 0 - 7.1-7.6 HB3 LYS 58 - HB2 GLN 27 far 0 98 0 - 7.2-8.2 HB3 LYS 58 - HB3 GLN 27 far 0 98 0 - 7.6-9.3 HG LEU 109 - HB3 PRO 100 far 0 39 0 - 7.7-29.5 HG LEU 36 - HB VAL 69 far 0 80 0 - 8.0-9.4 QB ALA 62 - HB2 GLN 27 far 0 99 0 - 8.1-9.3 HB2 LEU 55 - HB3 GLN 27 far 0 59 0 - 8.3-10.7 HG13 ILE 67 - HB VAL 69 far 0 50 0 - 8.8-9.4 HB2 ARG 66 - HB2 GLN 27 far 0 87 0 - 8.8-10.3 HG13 ILE 77 - HB VAL 69 far 0 78 0 - 9.1-10.6 QB ALA 62 - HB VAL 69 far 0 77 0 - 9.1-10.1 HB3 LYS 13 - HB VAL 69 far 0 47 0 - 9.4-10.4 HB2 ARG 66 - HB3 GLN 27 far 0 87 0 - 9.4-11.8 QB ALA 62 - HB3 GLN 27 far 0 98 0 - 9.4-10.8 HB3 LEU 109 - HB3 PRO 100 far 0 56 0 - 9.8-29.9 Violated in 20 structures by 0.47 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 = 0.49: HE3 TRP 42 + HA PRO 43 OK 49 96 100 52 1.9-5.5 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): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 50 + HB2 GLN 50 OK 100 100 100 100 1.9-5.2 4.5=100 HZ PHE 10 - HD2 LYS 58 far 11 72 15 - 6.4-7.9 HZ2 TRP 48 - HG13 ILE 67 far 0 56 0 - 7.2-8.5 HZ3 TRP 42 - HB2 GLN 50 far 0 97 0 - 8.1-13.0 HZ PHE 10 - HG13 ILE 67 far 0 56 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 11285 from cnoeabs.peaks (0.78, 1.43, 26.43 ppm; 2.85 A): 1 out of 7 assignments used, quality = 0.95: QG2 VAL 69 + HG LEU 70 OK 95 100 100 95 1.9-2.5 8577/2.1=39...(16) QD1 ILE 67 - HG LEU 70 far 9 91 10 - 3.2-5.0 HG2 LYS 52 - HG LEU 70 far 0 98 0 - 4.0-7.5 HB3 LEU 55 - HG LEU 70 far 0 99 0 - 5.3-6.9 QD1 ILE 23 - HG LEU 70 far 0 84 0 - 6.0-7.7 QD2 LEU 36 - HG LEU 70 far 0 99 0 - 6.9-8.1 QG2 ILE 23 - HG LEU 70 far 0 88 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 11286 from cnoeabs.peaks (0.89, 1.43, 26.43 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.58: QD1 LEU 51 + HG LEU 70 OK 58 68 90 96 3.3-7.2 11287/2.1=52, ~9410=33...(14) QG2 ILE 67 - HG LEU 70 far 10 99 10 - 3.4-5.6 QG1 VAL 69 - HG LEU 70 far 0 100 0 - 4.7-5.0 Violated in 20 structures by 0.87 A. Peak 11287 from cnoeabs.peaks (0.90, -0.14, 20.06 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.59: QD1 LEU 51 + QD2 LEU 70 OK 59 59 100 100 2.7-4.5 2.1/9410=80...(19) QG1 VAL 69 - QD2 LEU 70 far 10 100 10 - 4.1-5.5 QG2 ILE 67 - QD2 LEU 70 far 0 100 0 - 4.5-5.8 QG1 VAL 103 - QD2 LEU 70 far 0 85 0 - 8.7-11.4 QG2 VAL 103 - QD2 LEU 70 far 0 100 0 - 9.3-11.5 Violated in 2 structures by 0.09 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 2.0-4.5 11273=94, 11272/1.8=94...(15) QG2 VAL 76 + HB3 TRP 80 OK 60 100 85 70 5.3-7.3 9965/3.6=57, ~9959=17...(4) HG2 LYS 98 - HB3 TRP 80 far 0 59 0 - 7.3-11.5 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 2.6-4.7 2.1/11272=100, 11271=91...(12) QD1 ILE 90 - HB2 TRP 80 poor 19 96 20 - 6.5-13.0 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 2.3-4.2 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 2.3-5.1 10619=74, 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 7 assignments used, quality = 0.88: HB2 LEU 83 + HB3 LYS 88 OK 70 100 70 100 2.1-5.7 3.1/10565=64...(23) HG2 LYS 88 + HB3 LYS 88 OK 61 61 100 100 2.3-3.0 3.0=100 HD2 LYS 84 - HB3 LYS 88 far 0 70 0 - 6.6-12.3 HG2 LYS 84 - HB3 LYS 88 far 0 79 0 - 7.1-11.4 HG13 ILE 23 - HB VAL 25 far 0 92 0 - 8.4-9.0 HG12 ILE 28 - HB VAL 25 far 0 58 0 - 9.7-10.2 HB ILE 61 - HB VAL 25 far 0 53 0 - 9.8-10.6 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 2 assignments used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-3.9 4.0=100 HB3 ASN 68 - HD2 HIS 7 far 0 59 0 - 9.5-16.3 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 3.2-3.2 3.7=100 HA ASP 26 + QD PHE 10 OK 72 99 75 97 5.3-5.9 8993/8723=53...(10) 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 - 7.7-9.2 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 92 99 100 93 3.8-4.9 3.0/10466=53...(6) HG3 GLN 72 - QD PHE 10 far 0 83 0 - 8.4-10.0 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): 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 71 98 85 85 3.7-4.7 9587/8241=33...(13) HZ3 TRP 60 - QD PHE 10 poor 20 80 25 - 3.9-4.9 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 5 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 - 6.3-7.5 H LYS 58 - QE PHE 10 far 0 81 0 - 6.5-7.5 HE22 GLN 72 - QE PHE 10 far 0 87 0 - 9.4-13.4 QE PHE 40 - QE PHE 10 far 0 80 0 - 9.5-10.6 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 27 92 45 65 3.7-4.7 2.5/5656=24, 5649=14...(13) 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 - 7.6-8.6 HD21 ASN 68 - HZ PHE 10 far 0 95 0 - 8.2-9.5 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 57 99 85 68 3.3-5.1 5664/2.2=25, 5512/3.8=20...(9) HZ3 TRP 60 + HZ PHE 10 OK 55 80 100 69 1.9-3.4 5656/2.2=22...(11) 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 2.5-3.8 3.9=100 HB3 PHE 99 - HD1 TRP 16 far 0 95 0 - 8.5-14.9 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 8 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 7 69 10 - 6.4-13.5 HB2 SER 105 - HD1 TRP 16 far 0 71 0 - 6.6-13.3 HA TRP 80 - HD1 TRP 16 far 0 100 0 - 7.9-9.7 HA LYS 98 - HD1 TRP 16 far 0 71 0 - 9.3-14.0 HA3 GLY 97 - HD1 TRP 16 far 0 99 0 - 9.4-13.8 HA ALA 73 - HD1 TRP 16 far 0 71 0 - 9.8-15.2 HB2 PHE 79 - HD1 TRP 16 far 0 98 0 - 9.9-13.8 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 0 98 0 - 8.3-14.9 H GLY 97 - HE3 TRP 16 far 0 93 0 - 8.5-12.0 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 2.5-5.2 7160/10275=60...(12) H LYS 84 - HZ3 TRP 16 far 13 89 15 - 6.2-9.1 H GLU 94 - HZ3 TRP 16 far 0 69 0 - 8.2-12.0 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 3 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 - 9.1-12.7 HZ3 TRP 42 - HZ3 TRP 16 far 0 89 0 - 10.0-14.9 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 1 assignment used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 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 - 8.8-12.5 H GLY 97 - HH2 TRP 16 far 0 93 0 - 9.1-10.8 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 - 8.7-16.4 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 2.3-2.6 2.5=100 HG3 GLN 50 - QD TYR 39 far 0 99 0 - 8.3-11.6 QE MET 92 - QD TYR 39 far 0 100 0 - 8.7-17.3 HG2 PRO 35 - QD TYR 39 far 0 79 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (2.51, 6.61, 133.02 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + QD TYR 39 OK 100 100 100 100 2.3-2.6 2.5=100 HE3 LYS 13 + QD TYR 39 OK 27 85 60 52 4.8-7.6 8807/8147=52 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 - 8.0-11.7 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 2.1-2.9 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 2.3-2.7 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 2.3-2.6 2.5=100 HB3 TRP 48 - QD PHE 40 far 0 100 0 - 6.4-7.6 HA ILE 77 - QD PHE 40 far 0 100 0 - 9.4-10.3 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): 1 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 far 0 85 0 - 3.8-3.8 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 - 5.4-6.7 HD1 TRP 16 - QE PHE 99 far 0 61 0 - 5.4-11.5 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 76 90 85 99 4.7-6.7 ~11146=60, ~11145=50...(9) HG2 GLN 50 - QD PHE 41 far 0 99 0 - 7.2-9.8 HG3 GLN 19 - QD PHE 41 far 0 99 0 - 7.5-11.3 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 HD22 ASN 108 - QD PHE 41 far 0 99 0 - 7.6-29.3 HE22 GLN 19 - QD PHE 41 far 0 82 0 - 7.6-12.6 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 H LEU 17 - QE PHE 41 far 0 94 0 - 4.8-7.8 HE22 GLN 19 - QE PHE 41 far 0 73 0 - 6.2-11.9 HH2 TRP 80 - QE PHE 41 far 0 80 0 - 8.3-10.8 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 0 100 0 - 6.6-8.8 HZ2 TRP 80 - QE PHE 41 far 0 86 0 - 7.1-10.2 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 HD22 ASN 108 - HZ PHE 41 far 0 98 0 - 5.1-32.6 HE22 GLN 19 - HZ PHE 41 far 0 80 0 - 6.9-14.0 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: * HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.6-3.9 3.9=100 HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.7-3.8 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 5 100 5 - 6.3-10.7 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: HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.6-3.9 3.9=100 * HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.7-3.8 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 5 100 5 - 6.3-10.7 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 HE3 TRP 80 - HE3 TRP 42 far 0 67 0 - 7.2-12.7 HE22 GLN 50 - HE3 TRP 42 far 0 96 0 - 7.5-12.1 HE22 GLN 81 - HE3 TRP 42 far 0 100 0 - 8.2-12.9 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 2 assignments used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H PHE 79 - HZ3 TRP 42 far 0 100 0 - 8.5-12.7 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 - 5.9-10.4 HE3 TRP 80 - HZ3 TRP 42 far 0 85 0 - 6.8-13.0 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): 2 out of 7 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 OK 21 85 50 49 2.7-13.8 ~10777=18, ~10723=16...(5) HE3 TRP 48 - HZ2 TRP 42 far 0 100 0 - 6.2-11.8 H ASN 20 - HZ2 TRP 42 far 0 68 0 - 8.2-14.7 QE PHE 79 - HZ2 TRP 42 far 0 77 0 - 8.9-16.6 QE PHE 104 - HZ2 TRP 42 far 0 68 0 - 9.1-16.2 QD PHE 99 - HZ2 TRP 42 far 0 85 0 - 9.6-15.8 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 9 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 80 - HH2 TRP 42 far 0 67 0 - 4.9-12.9 HE22 GLN 81 - HH2 TRP 42 far 0 100 0 - 6.2-12.9 QE PHE 104 - HH2 TRP 42 far 0 85 0 - 8.4-16.0 HZ2 TRP 48 - HH2 TRP 42 far 0 95 0 - 9.2-12.8 H ASN 20 - HH2 TRP 42 far 0 85 0 - 9.3-14.8 QD PHE 99 - HH2 TRP 42 far 0 67 0 - 9.4-15.3 HH2 TRP 16 - HH2 TRP 42 far 0 91 0 - 9.7-15.3 QE PHE 79 - HH2 TRP 42 far 0 76 0 - 9.8-15.2 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 3 assignments used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H GLU 75 - HH2 TRP 42 far 0 86 0 - 9.1-12.3 H LEU 83 - HH2 TRP 42 far 0 96 0 - 9.5-14.9 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 4.0-4.7 3.6/1874=43, 4.3/1884=34...(13) HD2 HIS 7 - HE3 TRP 60 far 0 45 0 - 7.9-12.3 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 - 7.2-13.5 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 1 assignment used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 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 - 9.2-11.2 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 - 9.7-13.7 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 - 8.5-10.7 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 2.8-4.0 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 2.8-4.0 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 2 assignments used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 100 100 4.2-4.5 4.5=100 HA SER 4 - HD1 TRP 60 far 0 93 0 - 8.0-20.8 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 0 65 0 - 6.3-7.9 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 3.8-3.9 3.9=100 HA GLU 56 - HD1 TRP 60 far 0 73 0 - 9.1-9.7 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 31 71 80 55 3.7-4.7 5516=15, 5664/4.3=14...(9) 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 60 99 100 61 2.3-3.3 5516/2.5=11, ~5512=11...(13) 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): 2 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 28 99 35 80 3.8-5.1 8240/8239=27...(13) HZ3 TRP 60 - HZ2 TRP 60 far 0 61 0 - 4.3-4.3 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 50 71 100 70 2.1-3.5 2.2/5512=24, 2.2/5518=15...(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 - 9.6-10.4 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 2.0-3.0 3.7=100 HA TRP 16 - QD PHE 79 far 0 77 0 - 6.7-8.7 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 2.3-2.7 2.4=100 HA TRP 80 + QD PHE 79 OK 94 94 100 100 2.8-4.4 10006=65, 2.9/7160=59...(27) HA LYS 98 - QD PHE 79 far 0 89 0 - 6.5-8.2 HB3 TRP 16 - QD PHE 79 far 0 98 0 - 7.3-9.5 HA ALA 73 - QD PHE 79 far 0 89 0 - 8.2-9.3 HA LYS 84 - QD PHE 79 far 0 95 0 - 8.6-9.8 HA3 GLY 97 - QD PHE 79 far 0 90 0 - 9.4-11.1 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 0 92 0 - 5.2-6.8 HA GLN 96 - QD PHE 79 far 0 79 0 - 7.6-10.8 HA2 GLY 97 - QD PHE 79 far 0 100 0 - 9.3-11.3 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): 1 out of 8 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 far 15 100 15 - 3.6-5.5 QE PHE 104 - QD PHE 79 far 5 100 5 - 4.2-7.0 HE22 GLN 86 - QD PHE 79 far 4 71 5 - 4.1-6.2 HE3 TRP 80 - QD PHE 79 far 0 100 0 - 5.9-7.6 HH2 TRP 42 - QD PHE 79 far 0 79 0 - 8.3-13.5 HE22 GLN 81 - QD PHE 79 far 0 80 0 - 9.3-10.7 H ASN 20 - QD PHE 79 far 0 100 0 - 9.9-12.8 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 34 89 55 69 2.4-7.5 4.2/8838=33...(9) HE3 TRP 16 - QE PHE 79 far 15 99 15 - 4.4-8.1 QD PHE 79 - QE PHE 104 far 14 91 15 - 4.2-7.0 H LYS 84 - QE PHE 79 far 0 75 0 - 7.1-8.1 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 10 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 61 88 95 73 2.8-4.4 3.3/3796=20, ~11116=17...(11) HE22 GLN 86 - QE PHE 79 poor 17 85 20 - 3.9-5.7 H PHE 99 - QE PHE 79 far 0 99 0 - 5.9-7.8 HZ PHE 79 - QE PHE 104 far 0 91 0 - 6.6-9.8 HD21 ASN 85 - QE PHE 79 far 0 63 0 - 7.5-11.0 HZ3 TRP 80 - QE PHE 79 far 0 75 0 - 8.4-11.3 HZ3 TRP 80 - QE PHE 104 far 0 63 0 - 8.4-13.2 HH2 TRP 42 - QE PHE 104 far 0 66 0 - 8.4-16.0 HH2 TRP 42 - QE PHE 79 far 0 79 0 - 9.8-15.2 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 0 71 0 - 4.8-6.8 QD PHE 99 - HZ PHE 79 far 0 100 0 - 6.0-7.6 QE PHE 104 - HZ PHE 79 far 0 100 0 - 6.6-9.8 HE3 TRP 80 - HZ PHE 79 far 0 100 0 - 8.3-11.7 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 8 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HZ3 TRP 80 poor 11 75 35 40 1.9-8.3 3.5/10650=21...(4) H ASN 20 - HZ3 TRP 80 far 10 99 10 - 4.2-8.4 HH2 TRP 42 - HZ3 TRP 80 far 4 84 5 - 4.3-13.1 HZ3 TRP 42 - HZ3 TRP 80 far 0 70 0 - 5.8-14.6 QE PHE 79 - HZ3 TRP 80 far 0 100 0 - 8.4-11.3 QE PHE 104 - HZ3 TRP 80 far 0 99 0 - 8.4-13.2 HE22 GLN 86 - HZ3 TRP 80 far 0 77 0 - 9.6-12.1 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 2 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 74 93 80 100 3.0-11.4 10712=93, 2.6/10777=79...(8) 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 - 7.9-12.0 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 6 assignments used, quality = 0.98: * HE3 TRP 80 + HZ2 TRP 80 OK 91 100 100 91 5.0-5.0 5.0=82, 8875/10863=29...(6) H ASN 20 + HZ2 TRP 80 OK 79 99 80 100 2.6-8.1 8114=91, 8861/2.8=63...(8) HE22 GLN 81 - HZ2 TRP 80 poor 14 75 30 63 4.7-10.4 9446/11007=53...(4) HH2 TRP 42 - HZ2 TRP 80 far 4 83 5 - 5.2-12.6 HZ3 TRP 42 - HZ2 TRP 80 far 0 69 0 - 6.4-13.1 QE PHE 79 - HZ2 TRP 80 far 0 100 0 - 9.6-11.7 Violated in 4 structures by 0.04 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 - 9.1-13.5 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 - 6.5-9.4 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 49 99 50 99 4.2-6.8 8114/2.5=94...(5) HE22 GLN 81 - HH2 TRP 80 poor 19 75 45 55 2.8-8.7 9446/11242=25...(5) HH2 TRP 42 - HH2 TRP 80 far 0 84 0 - 6.4-12.6 HZ3 TRP 42 - HH2 TRP 80 far 0 69 0 - 7.4-14.1 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 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (6.81, 6.87, 124.11 ppm; 3.80 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 19 93 20 - 3.9-9.5 HZ PHE 41 - HH2 TRP 80 far 0 88 0 - 9.9-13.1 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 1.9-2.9 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 2 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 - 4.5-8.4 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 9 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 52 99 60 87 3.2-5.2 2.2/10841=38, ~10846=29...(15) QE PHE 104 - QE PHE 99 poor 19 96 25 79 3.9-5.6 ~10845=29, ~11106=25...(12) H PHE 99 - QE PHE 99 far 0 59 0 - 4.4-5.1 HE22 GLN 86 - QE PHE 99 far 0 87 0 - 7.9-10.4 HE3 TRP 80 - QE PHE 99 far 0 100 0 - 8.3-10.3 HH2 TRP 42 - QE PHE 40 far 0 71 0 - 8.6-14.0 HE3 TRP 48 - QE PHE 40 far 0 66 0 - 8.6-9.9 HH2 TRP 42 - QE PHE 99 far 0 92 0 - 9.1-14.1 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 HE21 GLN 72 - QE PHE 99 far 0 87 0 - 6.0-9.9 QD PHE 41 - QE PHE 40 far 0 54 0 - 7.1-8.4 QE PHE 41 - QE PHE 40 far 0 51 0 - 8.4-9.8 H LEU 17 - QE PHE 99 far 0 98 0 - 9.0-11.8 HD22 ASN 108 - QE PHE 40 far 0 69 0 - 9.4-26.0 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 72 99 75 97 3.6-6.2 4.4/9992=44...(12) QE PHE 104 - HZ PHE 99 far 0 96 0 - 5.5-7.5 H PHE 99 - HZ PHE 99 far 0 59 0 - 5.8-6.4 HE22 GLN 86 - HZ PHE 99 far 0 87 0 - 7.6-11.2 HE3 TRP 80 - HZ PHE 99 far 0 100 0 - 8.8-12.0 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 - 6.6-12.1 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 2.3-2.5 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 2.3-2.5 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): 1 out of 4 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 far 9 95 10 - 3.5-6.2 QE PHE 79 - QD PHE 104 far 0 98 0 - 5.7-9.2 HE3 TRP 80 - QD PHE 104 far 0 95 0 - 7.9-12.7 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 2 assignments used, quality = 0.99: * HZ PHE 104 + QD PHE 104 OK 99 99 100 100 3.8-3.8 3.8=100 HZ PHE 41 - QD PHE 104 far 0 71 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (7.17, 7.32, 131.48 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.98: * QD PHE 104 + QE PHE 104 OK 98 98 100 100 2.2-2.2 2.2=100 HD1 TRP 16 - QE PHE 104 poor 12 90 25 54 2.5-8.2 3.9/8838=35...(8) QD PHE 104 - QE PHE 79 far 0 73 0 - 5.7-9.2 HD1 TRP 16 - QE PHE 79 far 0 64 0 - 6.6-9.9 HD21 ASN 85 - QE PHE 79 far 0 38 0 - 7.5-11.0 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 3 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 13 73 40 46 4.7-7.7 10924/2.2=25...(5) HD1 TRP 42 - QE PHE 104 far 0 62 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (7.17, 6.86, 128.16 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: * QD PHE 104 + HZ PHE 104 OK 97 97 100 100 3.8-3.8 3.8=100 HD1 TRP 16 - HZ PHE 104 poor 14 88 25 62 4.6-10.3 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 2.0-3.3 10845=80, 10168/10504=37...(16) QE PHE 79 - HZ PHE 104 far 0 94 0 - 4.7-7.7 HE3 TRP 80 - HZ PHE 104 far 0 91 0 - 8.5-13.0 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 2.7-2.8 3.9=100 HA ILE 77 - HD1 TRP 48 far 0 100 0 - 7.0-7.7 HB3 PHE 40 - HD1 TRP 48 far 0 100 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 100 100 3.8-3.9 3.9=100 HE3 LYS 52 - HD1 TRP 48 far 0 92 0 - 6.5-9.3 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 4.4-4.8 4.7=93, 3.6/9352=62...(7) HA THR 74 - HE3 TRP 48 far 0 38 0 - 6.6-7.8 HA ILE 67 - HE3 TRP 48 far 0 51 0 - 8.8-9.7 HA GLU 56 - HE3 TRP 60 far 0 84 0 - 9.7-10.4 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): 2 out of 8 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.6-4.2 4.2=100 HA TRP 80 + HE3 TRP 16 OK 99 100 100 99 5.0-6.3 10008/4.3=89, ~10275=66...(7) HB2 PHE 79 - HE3 TRP 16 poor 20 98 20 - 6.2-10.1 HB3 SER 105 - HE3 TRP 16 far 0 69 0 - 7.3-16.6 HB2 SER 105 - HE3 TRP 16 far 0 71 0 - 8.8-15.8 HA LYS 84 - HE3 TRP 16 far 0 82 0 - 8.9-12.6 HA LYS 98 - HE3 TRP 16 far 0 71 0 - 9.4-13.7 HA ALA 73 - HE3 TRP 16 far 0 71 0 - 9.5-12.6 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 2.6-4.2 4.2=100 HB3 PHE 99 - HE3 TRP 16 far 0 95 0 - 9.3-13.0 HB3 TRP 42 - HE3 TRP 16 far 0 71 0 - 9.5-13.4 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 3.9-4.1 4.2=100 HB3 PHE 40 - HE3 TRP 48 far 0 100 0 - 9.3-10.4 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 4 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-2.5 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 92 92 100 100 4.4-5.7 9444/2.5=86, ~9440=70...(15) HB2 PHE 10 - HE3 TRP 60 far 0 27 0 - 8.3-9.4 HD2 ARG 66 - HE3 TRP 48 far 0 98 0 - 8.8-10.9 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 4.0-4.2 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 51 51 100 100 3.8-5.6 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): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 6 + HD2 HIS 7 OK 96 98 100 99 5.0-6.6 8679/11223=83...(4) QG1 VAL 6 - HD2 HIS 7 poor 12 94 30 44 5.0-8.3 69/5.9=25, 8678/4.6=24 QG2 ILE 11 - HD2 HIS 7 far 0 84 0 - 9.7-15.1 Violated in 6 structures by 0.10 A. Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.16 ppm; 5.84 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 36 + QD PHE 10 OK 95 95 100 100 3.6-4.6 2.1/8238=100, 8241=93...(19) HG3 ARG 66 - QD PHE 10 far 0 100 0 - 7.1-8.4 HG LEU 51 - QD PHE 10 far 0 87 0 - 7.3-9.0 HG3 LYS 13 - QD PHE 10 far 0 96 0 - 8.3-11.1 HG2 LYS 13 - QD PHE 10 far 0 96 0 - 8.5-10.7 HB2 LEU 51 - QD PHE 10 far 0 76 0 - 8.6-10.5 QG2 THR 5 - QD PHE 10 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (0.97, 7.04, 131.16 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + QD PHE 10 OK 100 100 100 100 2.7-3.2 8968=100, 8154/2.5=84...(21) QG2 THR 37 + QD PHE 10 OK 49 85 65 88 4.7-5.4 9170/8241=69...(7) HG13 ILE 28 - QD PHE 10 far 5 93 5 - 4.7-6.2 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (0.87, 7.04, 131.16 ppm; 4.65 A): 3 out of 11 assignments used, quality = 0.99: QG1 VAL 69 + QD PHE 10 OK 89 89 100 100 3.2-4.1 8452/2.5=84, 8453/2.5=82...(19) QG2 VAL 25 + QD PHE 10 OK 87 87 100 100 4.7-5.2 2.1/8968=97, ~8154=63...(16) QD1 LEU 51 + QD PHE 10 OK 22 97 40 57 5.0-8.6 680/8968=30...(7) QG2 VAL 6 - QD PHE 10 far 4 73 5 - 4.7-8.1 QG1 VAL 6 - QD PHE 10 far 0 82 0 - 5.6-10.0 QG2 ILE 11 - QD PHE 10 far 0 92 0 - 6.1-6.4 QD1 LEU 12 - QD PHE 10 far 0 86 0 - 7.3-7.7 QG1 VAL 103 - QD PHE 10 far 0 100 0 - 7.8-10.7 QG2 VAL 103 - QD PHE 10 far 0 85 0 - 7.9-10.4 QG2 ILE 67 - QD PHE 10 far 0 76 0 - 8.6-9.0 QG2 VAL 102 - QD PHE 10 far 0 75 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.16 ppm; 4.44 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + QD PHE 10 OK 100 100 100 100 1.8-2.6 8238=100, 2.1/8241=90...(22) QG2 VAL 69 + QD PHE 10 OK 99 99 100 100 4.2-5.3 9806/2.5=72, ~8452=57...(15) HB3 LEU 55 + QD PHE 10 OK 57 92 70 88 4.7-6.5 ~11255=43, 3.1/10503=27...(12) QG2 ILE 28 - QD PHE 10 far 0 99 0 - 5.7-6.0 QD1 ILE 11 - QD PHE 10 far 0 89 0 - 6.1-6.3 QD1 ILE 67 - QD PHE 10 far 0 97 0 - 7.9-9.1 QG1 VAL 29 - QD PHE 10 far 0 65 0 - 8.1-8.8 QD1 ILE 23 - QD PHE 10 far 0 69 0 - 9.5-10.4 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 1.9-3.2 8238/2.2=92, ~8241=61...(24) HB3 LEU 55 + QE PHE 10 OK 52 72 75 95 4.0-6.3 3.1/11255=74...(15) QG2 VAL 69 + QE PHE 10 OK 29 89 35 92 5.2-6.3 9806/4.4=45, ~8459=32...(9) QG2 VAL 6 - QE PHE 10 poor 10 62 55 29 3.0-7.7 8673/8024=19...(3) QG2 ILE 28 - QE PHE 10 far 0 92 0 - 6.4-6.7 QD1 ILE 11 - QE PHE 10 far 0 67 0 - 7.6-7.8 QD1 ILE 67 - QE PHE 10 far 0 100 0 - 8.1-9.2 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 = 0.99: QG1 VAL 14 + HE3 TRP 16 OK 94 96 100 98 2.6-5.7 8834/4.2=57, 2.1/8816=53...(12) QG1 VAL 76 + HE3 TRP 16 OK 89 99 90 100 3.8-6.3 9915/2.5=98, ~10880=36...(10) HB2 LEU 15 - HE3 TRP 16 far 0 87 0 - 6.6-9.0 QG2 VAL 103 - HE3 TRP 16 far 0 61 0 - 7.9-13.4 Violated in 1 structures by 0.01 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 76 + HZ3 TRP 16 OK 96 96 100 100 3.1-6.2 9915=96, 8500/8884=88...(9) QG1 VAL 14 + HZ3 TRP 16 OK 93 99 95 98 3.4-6.7 8839/2.5=49, ~8816=46...(11) HB2 LEU 15 - HZ3 TRP 16 far 0 100 0 - 8.5-11.0 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 = 0.87: HG LEU 15 + QE TYR 39 OK 65 100 65 100 3.5-8.2 2.1/8104=93, 2.1/8101=82...(9) QD1 LEU 17 + QE TYR 39 OK 51 99 55 94 4.3-7.6 8126/8890=81...(6) QG1 VAL 103 + QE TYR 39 OK 24 85 55 50 4.9-11.1 8796/10739=32...(4) QD2 LEU 17 - QE TYR 39 far 15 100 15 - 5.7-8.6 QD1 LEU 12 - QE TYR 39 far 10 100 10 - 5.9-10.6 QD1 LEU 109 - QE TYR 39 lone 1 100 45 2 2.6-21.7 QG2 VAL 25 - QE TYR 39 far 0 100 0 - 7.1-10.8 QD1 LEU 51 - QE TYR 39 far 0 98 0 - 7.2-10.8 QG2 VAL 102 - QE TYR 39 far 0 99 0 - 7.8-13.1 QG2 ILE 11 - QE TYR 39 far 0 100 0 - 8.3-13.4 Violated in 1 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 2.7-5.1 8101=99, 2.1/8104=90...(12) QB ALA 22 + QE TYR 39 OK 98 98 100 100 3.0-4.6 8134/2.2=97, 8890=97...(10) Violated in 0 structures by 0.00 A. Peak 9218 from cnoeabs.peaks (1.72, 7.12, 132.45 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 23 + QD PHE 40 OK 100 100 100 100 2.0-2.8 8902=100, 2.1/8904=88...(20) HB VAL 25 - QD PHE 40 far 10 98 10 - 5.5-6.4 HG LEU 55 - QD PHE 40 far 0 85 0 - 7.4-8.5 HB3 LEU 36 - QD PHE 40 far 0 80 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (1.09, 7.12, 132.45 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 51 + QD PHE 40 OK 97 97 100 100 2.4-5.1 3.1/9220=70...(33) HG LEU 51 - QD PHE 40 far 9 90 10 - 4.3-6.8 HB VAL 14 - QD PHE 40 far 0 71 0 - 9.4-10.3 Violated in 2 structures by 0.06 A. Peak 9220 from cnoeabs.peaks (0.86, 7.12, 132.45 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.70: QD1 LEU 51 + QD PHE 40 OK 70 100 70 100 1.9-5.0 8156/2.2=80...(23) QD1 LEU 12 - QD PHE 40 far 0 99 0 - 4.8-5.7 QG2 VAL 25 - QD PHE 40 far 0 99 0 - 4.9-5.9 QD1 LEU 109 - QD PHE 40 far 0 96 0 - 7.9-20.2 QG1 VAL 69 - QD PHE 40 far 0 65 0 - 8.2-9.2 QD1 LEU 17 - QD PHE 40 far 0 91 0 - 8.3-9.5 QG2 VAL 102 - QD PHE 40 far 0 94 0 - 9.1-10.3 QG1 VAL 103 - QD PHE 40 far 0 96 0 - 9.1-11.3 QG2 VAL 103 - QD PHE 40 far 0 59 0 - 9.2-11.8 HG LEU 15 - QD PHE 40 far 0 96 0 - 9.9-11.4 Violated in 18 structures by 0.68 A. Peak 9224 from cnoeabs.peaks (4.24, 7.12, 132.45 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 47 + QD PHE 40 OK 96 96 100 100 2.7-3.7 2.1/9289=78, 8310/2.5=60...(20) HA ALA 24 + QD PHE 40 OK 95 99 100 96 2.9-3.7 8973/6488=49, 8966=44...(16) HA SER 38 - QD PHE 40 far 0 100 0 - 6.0-6.3 HA LEU 109 - QD PHE 40 far 0 94 0 - 9.1-27.8 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 2.4-4.0 4.6=100 H PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-3.6 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): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QD PHE 41 OK 97 97 100 100 3.2-4.2 11146/2.2=95...(16) QD2 LEU 17 + QD PHE 41 OK 90 90 100 100 4.7-6.1 ~11146=75, 10830/2.2=61...(13) QD1 LEU 109 - QD PHE 41 far 5 93 5 - 5.0-22.2 QG2 ILE 23 - QD PHE 41 far 5 93 5 - 6.0-7.4 HG LEU 15 - QD PHE 41 far 5 93 5 - 6.1-8.6 QD1 LEU 51 - QD PHE 41 far 0 67 0 - 7.8-11.4 QD1 LEU 12 - QD PHE 41 far 0 86 0 - 9.3-10.6 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 2.1-3.5 8135=98, 11151/2.2=96...(13) QD1 LEU 15 + QD PHE 41 OK 61 95 65 98 4.7-6.4 8102/2.2=85, 8821/3.8=67...(7) 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 3.3-4.2 9914=98, 8498/8478=65...(15) HA TRP 48 + HD1 TRP 48 OK 86 87 100 99 2.7-3.1 9298=83, 9319/8506=48...(11) HA ILE 67 - HD1 TRP 48 far 0 100 0 - 8.2-9.1 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 3.0-3.5 8316=98, 9354/2.5=74...(8) HA LEU 51 - HE3 TRP 48 far 0 84 0 - 8.3-9.0 HA ARG 66 - HE3 TRP 60 far 0 47 0 - 9.1-10.1 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 4.4-4.8 5.6=95, 3.0/9298=85...(6) H ALA 73 + HD1 TRP 48 OK 88 88 100 100 4.3-4.8 2.9/8478=98, 9894=88...(11) H ASP 53 - HD1 TRP 48 far 0 93 0 - 8.2-9.6 H LEU 55 - HD1 TRP 48 far 0 59 0 - 9.9-11.0 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 - 6.5-7.8 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 1.8-2.1 8478=99, 9345/2.6=61...(15) HB3 LEU 51 - HD1 TRP 48 far 0 61 0 - 5.1-6.4 HG LEU 12 - HD1 TRP 48 far 0 100 0 - 7.4-8.6 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 2.2-3.2 8506=100, 8509/3.9=57...(10) Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HD1 TRP 48 OK 100 100 100 100 3.1-3.8 8746=100, 8546/8506=79...(13) QG2 VAL 69 - HD1 TRP 48 far 0 94 0 - 5.8-7.0 HG2 LYS 52 - HD1 TRP 48 far 0 73 0 - 6.0-8.3 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 3.4-4.8 9359=99, 3.0/8316=99...(5) HG2 GLN 49 + HE3 TRP 48 OK 59 59 100 100 4.5-6.4 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 3.3-4.5 9842=98, 9350/2.6=95...(19) 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 2.8-3.8 10480=100, 2.1/9840=82...(21) QD1 LEU 55 - HZ2 TRP 48 far 0 99 0 - 7.3-8.2 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 3.2-4.7 10480/2.5=84...(17) QD1 LEU 55 - HH2 TRP 48 far 0 77 0 - 8.0-9.3 Violated in 0 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 2.0-3.0 9834=100, 9344/2.8=78...(21) HG13 ILE 67 - HZ2 TRP 48 far 0 100 0 - 7.2-8.5 HB2 ARG 66 - HZ2 TRP 48 far 0 97 0 - 7.5-10.0 HG13 ILE 77 - HZ2 TRP 48 far 0 77 0 - 8.9-10.3 HB2 LEU 55 - HZ2 TRP 48 far 0 100 0 - 9.0-11.5 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 3.6-4.9 9434=99, 3.0/9439=82...(21) HG3 ARG 66 - HH2 TRP 48 far 0 69 0 - 6.5-9.4 Violated in 2 structures by 0.02 A. Peak 9334 from cnoeabs.peaks (2.80, 7.07, 124.04 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.3-5.0 1.8/9439=100...(21) HB2 TRP 48 - HH2 TRP 48 far 5 96 5 - 6.2-6.3 HD2 ARG 66 - HH2 TRP 48 far 0 100 0 - 6.9-9.2 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 2.3-3.9 9439=100, 9440/2.4=93...(22) HB2 ASN 71 - HH2 TRP 48 far 0 100 0 - 7.9-9.8 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 2.5-3.7 1.8/9430=99, 9434/2.4=93...(26) HG3 ARG 66 - HZ3 TRP 48 far 0 77 0 - 7.9-10.7 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 3.1-4.4 9840=98, 2.1/10480=93...(23) 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 5.9-6.4 9545/9603=67...(12) H ILE 61 + HD1 TRP 60 OK 81 81 100 100 4.2-4.8 3.6/1873=84, 6794=81...(15) H ALA 57 - HD1 TRP 60 far 0 90 0 - 8.4-8.8 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 2.4-2.8 6783=99, 3.0/1873=62...(12) 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 1 assignment used, quality = 1.00: QD1 LEU 36 + HH2 TRP 60 OK 100 100 100 100 1.9-2.9 8239/2.5=94, 2.1/9609=64...(25) 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 3.5-5.2 9572=100, 10871/8239=88...(21) HB2 LEU 55 - HZ2 TRP 60 far 0 91 0 - 6.7-9.1 HB2 ARG 66 - HZ2 TRP 60 far 0 65 0 - 8.9-10.7 HB ILE 28 - HZ2 TRP 60 far 0 100 0 - 9.3-10.7 Violated in 9 structures by 0.10 A. Peak 9589 from cnoeabs.peaks (3.54, 7.22, 122.45 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.71: HB3 TRP 60 + HZ3 TRP 60 OK 71 71 100 100 4.9-5.0 ~1884=86, 6.4=82...(7) 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 3.9-5.0 9601/2.6=99...(17) 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 2 assignments used, quality = 1.00: HD3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.1-4.0 9574=100, 1.8/9572=99...(23) QB ALA 3 - HZ2 TRP 60 far 0 92 0 - 7.7-19.6 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 1 assignment used, quality = 1.00: QD1 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 1.9-2.5 8239=99, 2.1/9146=66...(19) 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 3.0-4.5 2.1/8239=99, 9146=93...(20) HB3 LEU 55 - HZ2 TRP 60 far 0 90 0 - 6.3-8.5 QG1 VAL 29 - HZ2 TRP 60 far 0 59 0 - 8.1-9.8 QG2 VAL 69 - HZ2 TRP 60 far 0 98 0 - 8.3-9.6 QG2 ILE 28 - HZ2 TRP 60 far 0 99 0 - 9.3-10.5 QD1 ILE 11 - HZ2 TRP 60 far 0 85 0 - 9.4-11.1 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...(17) 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 2.4-3.8 9146/2.5=90, 2.1/9587=86...(26) HB3 LEU 55 - HH2 TRP 60 far 0 94 0 - 6.1-8.6 QG1 VAL 29 - HH2 TRP 60 far 0 68 0 - 7.1-8.5 QG2 VAL 69 - HH2 TRP 60 far 0 99 0 - 7.4-8.7 QG2 ILE 28 - HH2 TRP 60 far 0 100 0 - 7.4-8.5 QD1 ILE 11 - HH2 TRP 60 far 0 91 0 - 7.8-9.2 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 2.5-3.1 8251/9587=92...(20) 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 2 assignments used, quality = 0.85: QD1 LEU 36 + HZ3 TRP 60 OK 85 85 100 100 3.7-4.9 8239/4.3=81, ~9609=72...(18) QG2 THR 5 - HZ3 TRP 60 far 0 99 0 - 8.1-11.9 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 2.4-2.8 2.7=100 HB2 TRP 16 - QD PHE 99 far 0 65 0 - 7.1-11.2 HB3 ASN 71 - QD PHE 99 far 0 98 0 - 8.1-10.6 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 1 assignment used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 100 100 2.3-2.4 2.7=100 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 7 assignments used, quality = 1.00: HD2 LYS 98 + QD PHE 99 OK 97 98 100 100 3.1-4.8 1.8/10148=63, 10147=47...(24) QG2 VAL 102 + QD PHE 99 OK 95 95 100 100 2.0-3.3 10216/2.7=72...(19) QD1 LEU 12 - QD PHE 99 far 0 99 0 - 6.8-7.5 QG1 VAL 103 - QD PHE 99 far 0 95 0 - 7.2-8.7 QG2 ILE 11 - QD PHE 99 far 0 100 0 - 8.1-9.7 QG1 VAL 69 - QD PHE 99 far 0 63 0 - 9.3-10.6 QG2 VAL 25 - QD PHE 99 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10162 from cnoeabs.peaks (1.14, 7.30, 132.56 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 98 + QD PHE 99 OK 99 99 100 100 2.4-5.2 1.8/10731=72...(29) HD3 LYS 98 + QD PHE 99 OK 82 86 95 100 3.1-5.6 10148=68, 3.5/10731=53...(26) HB VAL 14 - QD PHE 99 far 10 96 10 - 4.8-6.5 Violated in 2 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 1.9-2.7 10984/3.8=52, 10502=51...(25) QG1 VAL 21 - QD PHE 99 far 0 98 0 - 7.4-9.1 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 - 9.5-12.6 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 2.4-2.7 4.5=100 H LEU 70 - QD PHE 10 far 0 100 0 - 7.4-8.2 H VAL 29 - QD PHE 10 far 0 93 0 - 7.7-8.0 H VAL 6 - QD PHE 10 far 0 67 0 - 9.3-12.2 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 2.5-3.5 9015=100, 8045/3.7=88...(18) HA PRO 35 - QD PHE 10 far 0 87 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.32, 7.48, 115.73 ppm; 5.86 A): 1 out of 4 assignments used, quality = 0.81: HG LEU 83 + HZ2 TRP 16 OK 81 81 100 100 4.1-6.1 2.1/10588=100, ~11199=83...(10) HB3 LYS 98 - HZ2 TRP 16 lone 1 96 30 2 4.5-9.4 QB ALA 93 - HZ2 TRP 16 far 0 98 0 - 7.1-9.9 HG3 LYS 88 - HZ2 TRP 16 far 0 100 0 - 7.3-10.4 Violated in 1 structures by 0.01 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 2.0-3.8 10008=99, 2.9/11037=77...(14) HB2 PHE 79 + HH2 TRP 16 OK 33 85 40 97 3.9-7.3 4.7/11037=55...(11) HB3 TRP 16 - HH2 TRP 16 far 0 97 0 - 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 = 0.87: QD1 LEU 83 + HH2 TRP 16 OK 77 77 100 100 1.9-2.5 2.1/11199=94, 11198=77...(12) QD1 ILE 90 + HH2 TRP 16 OK 44 79 85 66 2.4-9.0 10686/2.5=46...(5) QD2 LEU 12 - HH2 TRP 16 far 0 100 0 - 8.5-10.3 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 99 100 100 100 2.8-3.7 2.1/10400=78...(16) HA PHE 41 - QE PHE 40 far 0 81 0 - 8.0-8.2 HA ASN 71 - QE PHE 99 far 0 86 0 - 8.7-10.4 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 2.0-3.2 1445/8156=75, 8325=47...(23) HB2 SER 38 + QE PHE 40 OK 83 88 100 94 3.2-4.1 8271=53, 3.9/10881=34...(11) HA ALA 95 + QE PHE 99 OK 26 86 40 76 3.4-6.3 ~10856=37...(7) HB3 TRP 80 - QE PHE 99 far 4 87 5 - 5.0-8.0 HA GLN 49 - QE PHE 40 far 0 99 0 - 7.1-7.8 HA ARG 66 - QE PHE 40 far 0 99 0 - 9.2-10.3 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 2.9-3.7 10764/2.2=64...(17) HG2 GLU 75 + QE PHE 99 OK 22 56 45 89 4.7-6.2 1.8/9945=50, 3.0/2301=23...(9) HB2 GLN 81 - QE PHE 99 far 0 80 0 - 8.4-10.5 HB2 GLU 101 - QE PHE 99 far 0 82 0 - 8.6-9.2 HB2 PRO 100 - QE PHE 99 far 0 62 0 - 8.6-9.0 HB2 ASP 26 - QE PHE 40 far 0 93 0 - 9.2-10.5 HB3 ASP 26 - QE PHE 40 far 0 97 0 - 9.5-10.6 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 13 assignments used, quality = 1.00: HG3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.9-4.8 1.8/9946=69...(16) HB2 GLU 75 + QE PHE 99 OK 84 88 100 96 2.3-4.3 3.0/9945=35, 2301=29...(16) HB3 GLU 75 + QE PHE 99 OK 84 87 100 96 2.1-3.6 3.0/9945=35, 2301=29...(15) HB3 GLN 72 - QE PHE 99 far 0 83 0 - 5.7-8.0 HG3 GLU 101 - QE PHE 99 far 0 78 0 - 6.2-7.0 HG2 GLN 72 - QE PHE 99 far 0 62 0 - 7.6-10.2 HG2 GLU 101 - QE PHE 99 far 0 79 0 - 7.7-8.5 HB3 GLN 49 - QE PHE 40 far 0 97 0 - 8.1-9.0 HG2 GLN 96 - QE PHE 99 far 0 89 0 - 8.3-11.7 HG2 GLN 49 - QE PHE 40 far 0 69 0 - 8.5-9.7 HG3 GLU 94 - QE PHE 99 far 0 85 0 - 9.1-12.0 HG2 GLN 72 - QE PHE 40 far 0 77 0 - 9.7-11.7 HB3 GLN 72 - QE PHE 40 far 0 97 0 - 9.8-13.2 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 5 assignments used, quality = 1.00: HB2 LEU 51 + QE PHE 40 OK 100 100 100 100 2.0-4.9 3.1/8156=85, 9219/2.2=73...(23) HG LEU 51 + QE PHE 40 OK 100 100 100 100 3.2-5.1 2.1/8156=97, ~9220=59...(24) HD3 LYS 98 + QE PHE 99 OK 86 86 100 100 2.9-5.0 10148/2.2=68, ~10731=36...(27) HB VAL 14 - QE PHE 99 far 0 79 0 - 5.5-7.9 HG3 ARG 66 - QE PHE 40 far 0 82 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 10400 from cnoeabs.peaks (1.00, 7.06, 130.20 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 37 + QE PHE 40 OK 100 100 100 100 3.1-4.1 2.1/10395=62, 8265=51...(21) HB3 GLN 50 + QE PHE 40 OK 68 75 95 95 2.6-5.1 10754/2.2=44, ~10752=37...(12) QG1 VAL 25 - QE PHE 40 far 0 87 0 - 5.1-5.8 QG2 THR 74 - QE PHE 99 far 0 50 0 - 6.3-7.7 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 13 assignments used, quality = 1.00: QD1 LEU 51 + QE PHE 40 OK 100 100 100 100 1.9-3.5 8156=99, 9220/2.2=65...(28) HD2 LYS 98 + QE PHE 99 OK 73 80 95 96 2.5-4.9 ~10148=32, 10161/2.2=29...(26) QG2 VAL 102 + QE PHE 99 OK 64 85 80 94 3.7-4.6 10216/4.5=38...(13) QG2 VAL 25 + QE PHE 40 OK 34 100 60 57 4.0-5.0 ~9218=11, ~10893=9...(14) QD1 LEU 12 - QE PHE 40 far 0 100 0 - 5.0-6.0 QD1 LEU 12 - QE PHE 99 far 0 88 0 - 7.5-8.4 QD1 LEU 109 - QE PHE 40 far 0 99 0 - 8.1-20.4 QG1 VAL 103 - QE PHE 99 far 0 76 0 - 8.6-10.3 QG1 VAL 103 - QE PHE 40 far 0 91 0 - 8.9-11.0 QG2 ILE 11 - QE PHE 99 far 0 89 0 - 9.6-11.4 QG2 VAL 102 - QE PHE 40 far 0 98 0 - 9.7-10.9 QG2 ILE 11 - QE PHE 40 far 0 100 0 - 9.8-10.6 QD1 LEU 17 - QE PHE 40 far 0 97 0 - 9.9-10.9 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 4.7-5.6 6503/2.2=97, 6502/4.4=85...(5) H TRP 42 + QE PHE 41 OK 87 90 100 97 4.7-5.6 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 3 assignments used, quality = 0.95: HB3 ASN 20 + QE PHE 41 OK 95 97 100 99 3.3-4.8 8113/2.2=91, ~8112=75...(5) HG2 GLN 19 - QE PHE 41 far 3 65 5 - 6.1-9.9 HE3 LYS 13 - QE PHE 41 far 0 89 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.83, 6.96, 131.04 ppm; 4.73 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QE PHE 41 OK 99 99 100 100 1.9-2.9 10938/2.2=81...(16) QD2 LEU 17 + QE PHE 41 OK 96 96 100 100 3.0-4.5 10830=65, ~10938=56...(16) QD1 LEU 109 - QE PHE 41 far 15 97 15 - 3.2-22.0 HG LEU 15 - QE PHE 41 far 10 97 10 - 4.3-7.1 QG2 ILE 23 - QE PHE 41 far 0 85 0 - 6.5-8.4 QD1 LEU 51 - QE PHE 41 far 0 78 0 - 9.1-12.5 QD1 LEU 12 - QE PHE 41 far 0 94 0 - 9.7-11.4 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: QD1 LEU 15 + QE PHE 41 OK 100 100 100 100 3.1-5.3 8821/2.2=91, 8102=84...(12) QB ALA 22 + QE PHE 41 OK 99 99 100 100 2.6-4.1 8135/2.2=98, 11151=96...(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 2.9-6.8 9262/2.5=96...(6) HA ASN 20 - HZ3 TRP 42 far 0 65 0 - 8.5-11.2 Violated in 1 structures by 0.04 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 2.6-5.8 9262=99, 6561/9263=96...(8) HA ASN 20 - HE3 TRP 42 far 0 71 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 10506 from cnoeabs.peaks (2.17, 7.30, 131.10 ppm; 5.84 A): 4 out of 10 assignments used, quality = 0.98: HB VAL 102 + QE PHE 104 OK 77 77 100 100 2.0-3.5 ~11147=80, ~10828=69...(16) HG12 ILE 90 + QE PHE 79 OK 62 73 85 100 3.0-8.6 2.1/10685=100, 9484=41...(7) HG3 GLN 96 + QE PHE 104 OK 60 60 100 100 3.7-4.6 10965=67, 3.5/10958=66...(11) HB3 GLU 94 + QE PHE 79 OK 40 95 80 52 4.5-8.7 3562/10685=32...(5) HG2 GLU 94 - QE PHE 79 far 14 91 15 - 6.2-9.3 HG12 ILE 90 - QE PHE 104 far 3 61 5 - 5.3-11.1 HB3 GLU 94 - QE PHE 104 far 0 83 0 - 7.1-10.0 HB VAL 102 - QE PHE 79 far 0 90 0 - 7.5-9.3 HG3 GLN 96 - QE PHE 79 far 0 71 0 - 7.7-11.6 HG2 GLU 94 - QE PHE 104 far 0 78 0 - 8.6-10.3 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 10 assignments used, quality = 1.00: QG1 VAL 76 + QE PHE 79 OK 91 98 95 98 4.5-6.6 ~9920=58, ~11256=54...(10) QG1 VAL 76 + QE PHE 104 OK 87 87 100 100 2.3-4.0 9918/2.2=96, ~10504=76...(16) QG1 VAL 14 + QE PHE 104 OK 81 81 100 100 1.9-3.4 11227/2.2=68, 11228=67...(16) QG2 VAL 103 + QE PHE 104 OK 54 58 100 93 4.5-6.1 ~10729=53, 2.1/10508=24...(10) QG1 VAL 14 + QE PHE 79 OK 22 93 55 43 5.5-7.8 10836/2.2=28, ~8816=17 HB2 LEU 15 - QE PHE 104 far 0 68 0 - 7.3-8.4 QG2 THR 74 - QE PHE 79 far 0 71 0 - 9.3-10.5 QG1 VAL 69 - QE PHE 104 far 0 52 0 - 9.5-11.4 QG2 THR 74 - QE PHE 104 far 0 60 0 - 9.7-11.3 QG2 VAL 103 - QE PHE 79 far 0 69 0 - 9.9-12.5 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 = 0.99: QG2 VAL 102 + QE PHE 104 OK 88 88 100 100 2.7-4.5 11147/2.2=88, ~10828=50...(18) HD2 LYS 98 + QE PHE 79 OK 76 94 90 90 3.8-6.7 ~10700=38, ~10701=21...(14) QG1 VAL 103 + QE PHE 104 OK 61 77 85 93 5.1-6.2 ~10729=42, 10233/5.6=41...(12) HD2 LYS 98 - QE PHE 104 far 12 82 15 - 5.5-7.7 QD1 LEU 12 - QE PHE 104 far 0 91 0 - 6.7-7.5 QG2 VAL 102 - QE PHE 79 far 0 99 0 - 6.9-8.3 QG2 ILE 11 - QE PHE 104 far 0 91 0 - 7.1-8.6 HG LEU 15 - QE PHE 104 far 0 90 0 - 7.6-9.9 QD1 LEU 17 - QE PHE 104 far 0 86 0 - 8.1-10.2 QG2 VAL 25 - QE PHE 104 far 0 91 0 - 8.8-9.9 HB2 LYS 84 - QE PHE 79 far 0 98 0 - 8.8-11.0 QD2 LEU 17 - QE PHE 104 far 0 90 0 - 9.4-10.7 QD1 LEU 109 - QE PHE 104 far 0 90 0 - 9.6-15.7 QD1 LEU 17 - QE PHE 79 far 0 98 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 10509 from cnoeabs.peaks (0.65, 7.30, 131.10 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.94: QD1 ILE 90 + QE PHE 79 OK 82 97 85 100 2.0-7.8 10685=97, 2.1/9484=34...(9) QD2 LEU 12 + QE PHE 104 OK 64 81 95 84 4.6-5.8 8504/10502=40...(6) QD1 ILE 90 - QE PHE 104 poor 11 86 30 42 4.8-9.5 10933/10130=24...(3) QD2 LEU 12 - QE PHE 79 far 0 93 0 - 8.4-9.9 Violated in 2 structures by 0.06 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 2.1-3.1 2.1/10584=90...(16) QD1 LEU 83 + QE PHE 79 OK 75 75 100 100 2.0-3.6 ~10839=72, 10584=67...(13) QD2 LEU 83 - QE PHE 104 far 4 90 5 - 6.6-9.4 QD1 LEU 83 - QE PHE 104 lone 1 63 35 4 5.4-8.1 10586/5673=2 QD1 ILE 77 - QE PHE 104 far 0 85 0 - 7.6-8.9 QD1 ILE 77 - QE PHE 79 far 0 96 0 - 9.4-10.4 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 = 1.00: QB ALA 95 + QE PHE 79 OK 99 100 100 99 2.4-5.4 10124/10685=88...(7) QB ALA 95 + QE PHE 104 OK 90 91 100 99 2.1-4.7 10131/2.2=93...(8) HB VAL 21 - QE PHE 104 far 0 89 0 - 7.0-9.8 HB VAL 21 - QE PHE 79 far 0 99 0 - 7.0-10.3 Violated in 0 structures by 0.00 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 2.0-5.2 3.0/8114=92...(9) HA ASP 46 - HZ2 TRP 80 far 0 77 0 - 9.5-14.5 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 = 0.65: HA GLN 19 + HZ2 TRP 80 OK 65 100 80 82 2.7-8.7 3.6/8114=79, 9425/11007=10 HA GLN 89 - HZ2 TRP 80 far 0 99 0 - 7.7-12.5 Violated in 4 structures by 0.51 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 95 100 95 100 2.7-8.9 11129=100, 1.8/9247=90...(10) HA GLN 81 + HH2 TRP 80 OK 93 100 100 93 4.6-5.8 10661/2.4=74...(6) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (2.72, 6.81, 114.23 ppm; 5.79 A): 1 out of 4 assignments used, quality = 0.84: HE2 LYS 84 + HZ2 TRP 80 OK 84 89 95 100 2.8-6.9 1.8/11007=88...(7) HB3 ASP 18 - HZ2 TRP 80 poor 19 85 30 74 5.9-11.0 ~10514=65, 8862/8114=26 HB2 ASP 18 - HZ2 TRP 80 far 4 80 5 - 6.6-11.7 HB2 ASP 82 - HZ2 TRP 80 far 0 59 0 - 9.9-11.0 Violated in 3 structures by 0.09 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 2.1-4.6 9922/2.2=94...(16) HB3 TRP 80 - HZ PHE 99 poor 18 73 25 - 5.7-9.8 HA ALA 95 - HZ PHE 99 poor 15 75 20 - 5.2-8.0 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 3.7-6.3 2.1/10984=100, 10985=96...(16) QG1 VAL 14 + HZ PHE 99 OK 24 95 35 72 5.6-8.3 10917/3.8=36...(5) QG2 THR 74 - HZ PHE 99 poor 15 75 20 - 6.7-8.6 QG2 VAL 103 - HZ PHE 99 far 0 65 0 - 9.2-11.7 Violated in 1 structures by 0.01 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 - 6.4-8.6 QG2 ILE 23 - HD1 TRP 16 far 5 100 5 - 6.6-10.6 QG2 VAL 102 - HD1 TRP 16 far 4 73 5 - 6.7-12.4 QG2 ILE 90 - HD1 TRP 16 lone 1 84 55 2 3.2-8.5 QD2 LEU 17 - HD1 TRP 16 lone 1 65 55 2 5.8-9.4 QD1 LEU 17 - HD1 TRP 16 far 0 79 0 - 7.3-9.2 QD1 LEU 109 - HD1 TRP 16 far 0 69 0 - 7.7-17.7 QD1 LEU 12 - HD1 TRP 16 far 0 59 0 - 9.0-13.5 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): 2 out of 5 assignments used, quality = 0.94: HE3 TRP 80 + HD1 TRP 42 OK 79 100 80 100 3.8-12.0 2.5/10712=83...(8) HH2 TRP 42 + HD1 TRP 42 OK 72 94 100 77 6.6-6.6 6.6=69, 10989/9967=25 H ASN 20 - HD1 TRP 42 far 14 95 15 - 6.6-11.0 HE22 GLN 81 - HD1 TRP 42 far 9 59 15 - 6.1-14.3 QE PHE 104 - HD1 TRP 42 far 0 95 0 - 10.0-15.7 Violated in 4 structures by 0.08 A. Peak 10712 from cnoeabs.peaks (7.22, 6.83, 127.11 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.78: HZ3 TRP 80 + HD1 TRP 42 OK 78 100 80 97 3.0-11.4 10777/2.6=74...(8) Violated in 6 structures by 0.69 A. Peak 10713 from cnoeabs.peaks (3.52, 6.83, 127.11 ppm; 5.30 A): 2 out of 4 assignments used, quality = 0.97: HD2 PRO 43 + HD1 TRP 42 OK 86 99 100 87 3.2-5.7 11130=57, 1.8/8563=49...(4) HA PRO 43 + HD1 TRP 42 OK 81 100 100 81 2.4-4.9 11283/5.1=42...(5) HA THR 74 - HD1 TRP 42 far 0 85 0 - 8.5-11.8 HA VAL 76 - HD1 TRP 42 far 0 100 0 - 9.0-14.3 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 1.9-5.9 10860/2.6=85...(9) QG2 VAL 76 - HD1 TRP 42 far 0 100 0 - 8.5-12.3 Violated in 2 structures by 0.04 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: HB2 TRP 42 + HE3 TRP 42 OK 98 98 100 100 2.4-4.1 4.2=100 HB3 TRP 42 + HE3 TRP 42 OK 98 98 100 100 2.6-4.0 4.2=100 HB3 ASP 46 + HE3 TRP 42 OK 89 99 90 100 5.0-8.1 3.0/9262=97, 4.6/9263=83...(9) Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (1.45, 8.16, 120.29 ppm; 5.82 A): 3 out of 5 assignments used, quality = 0.99: QB ALA 47 + HE3 TRP 42 OK 87 87 100 100 2.0-5.4 2.9/9263=97, 9282=87...(11) QB ALA 45 + HE3 TRP 42 OK 84 95 90 99 4.6-7.8 8298/9262=73...(9) HG2 PRO 43 + HE3 TRP 42 OK 36 79 70 65 5.2-8.6 3.8/11283=58, 10780/4.7=16 HB ILE 77 - HE3 TRP 42 far 15 99 15 - 4.9-7.9 HB3 LEU 51 - HE3 TRP 42 far 0 71 0 - 7.7-11.0 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 3.2-6.7 9967=99, 10790/2.6=75...(10) Violated in 1 structures by 0.03 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 2.3-4.3 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 2.5-13.0 10777=98, 2.6/10712=84...(9) Violated in 4 structures by 0.55 A. Peak 10725 from cnoeabs.peaks (3.52, 6.87, 124.11 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.96: HD2 PRO 43 + HH2 TRP 80 OK 92 97 95 100 2.5-9.3 1.8/11129=100, 9247=95...(9) HA PRO 43 + HH2 TRP 80 OK 55 100 55 99 6.1-12.3 3.6/11129=89...(4) Violated in 1 structures by 0.15 A. Peak 10726 from cnoeabs.peaks (5.10, 6.87, 124.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: HA ASN 20 + HH2 TRP 80 OK 97 97 100 100 2.6-6.0 10512/2.5=91...(9) HA ASP 46 - HH2 TRP 80 far 0 67 0 - 10.0-16.7 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 2.6-3.8 3.0/9015=95...(21) HB3 GLN 27 + QD PHE 10 OK 100 100 100 100 3.3-5.2 3.0/9015=95...(21) HB VAL 69 + QD PHE 10 OK 85 100 85 100 5.3-6.6 ~8452=81, ~8453=79...(17) HB2 GLU 54 - QD PHE 10 far 0 95 0 - 6.7-7.7 HB VAL 6 - QD PHE 10 far 0 90 0 - 7.4-11.9 HB3 LEU 70 - QD PHE 10 far 0 86 0 - 9.1-10.4 HB2 GLN 72 - QD PHE 10 far 0 92 0 - 9.2-11.6 HB3 GLU 63 - QD PHE 10 far 0 76 0 - 9.5-10.1 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 2.5-3.4 3.0/10466=76...(10) Violated in 0 structures by 0.00 A. Peak 10729 from cnoeabs.peaks (2.27, 7.30, 132.56 ppm; 4.50 A): 3 out of 8 assignments used, quality = 1.00: HB2 GLU 75 + QD PHE 99 OK 98 100 100 98 2.9-4.6 ~9945=39, 10499/2.2=33...(18) HB3 GLU 75 + QD PHE 99 OK 98 100 100 98 3.4-5.0 ~9945=39, 10499/2.2=33...(17) HG3 GLU 101 + QD PHE 99 OK 63 96 100 65 4.1-5.0 4.9/10182=40...(4) HB3 GLN 72 - QD PHE 99 poor 16 99 25 64 4.9-7.0 10491/10182=42...(5) HG2 GLU 101 - QD PHE 99 far 0 97 0 - 5.6-6.4 HG2 GLN 72 - QD PHE 99 far 0 85 0 - 6.3-9.0 HG2 GLN 96 - QD PHE 99 far 0 100 0 - 6.3-10.0 HG3 GLU 94 - QD PHE 99 far 0 95 0 - 9.3-11.5 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 3 assignments used, quality = 0.85: HB VAL 102 + QD PHE 99 OK 85 85 100 100 2.9-3.7 ~10216=62, 10163/2.7=59...(17) HG3 GLN 96 - QD PHE 99 far 0 96 0 - 5.9-8.6 HG3 GLU 94 - QD PHE 99 far 0 59 0 - 9.3-11.5 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 2 assignments used, quality = 0.96: HB3 LYS 98 + QD PHE 99 OK 96 96 100 100 2.4-4.6 3.5/10148=55...(26) QB ALA 93 - QD PHE 99 far 0 94 0 - 8.3-10.4 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 = 0.99: HA ALA 95 + QD PHE 99 OK 96 98 100 99 3.3-5.9 2.1/10856=81...(7) HA VAL 76 + QD PHE 99 OK 69 69 100 100 3.5-4.5 3.2/10168=81...(20) HB3 TRP 80 - QD PHE 99 far 0 97 0 - 6.8-9.0 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 3.0-3.7 4.5=100 HB3 PHE 79 + QD PHE 99 OK 58 69 85 100 4.5-5.9 2.4/10846=86, ~10841=50...(13) HA2 GLY 97 - QD PHE 99 far 0 71 0 - 5.9-7.6 Violated in 0 structures by 0.00 A. Peak 10734 from cnoeabs.peaks (3.81, 7.30, 132.56 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 98 + QD PHE 99 OK 100 100 100 100 4.8-5.2 3.0/10731=77...(11) HB2 PHE 79 + QD PHE 99 OK 83 87 95 100 4.8-6.4 2.4/10846=93...(17) HA ALA 73 - QD PHE 99 far 0 100 0 - 6.3-7.3 HB3 TRP 16 - QD PHE 99 far 0 69 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 10735 from cnoeabs.peaks (0.84, 6.61, 133.02 ppm; 5.71 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 17 + QD TYR 39 OK 99 100 100 99 4.7-6.5 8126/8134=97...(4) HG LEU 15 + QD TYR 39 OK 95 100 95 100 4.3-7.3 2.1/8822=93, 2.1/8825=87...(13) QG2 ILE 23 + QD TYR 39 OK 64 69 100 93 4.5-6.4 3.2/10773=67...(4) QD1 LEU 12 - QD TYR 39 poor 20 99 20 - 6.3-8.8 QD1 LEU 51 - QD TYR 39 far 9 92 10 - 6.3-9.3 QD2 LEU 17 - QD TYR 39 far 5 100 5 - 6.3-8.3 QG1 VAL 103 - QD TYR 39 far 3 69 5 - 6.6-9.6 QD1 LEU 109 - QD TYR 39 lone 1 100 40 3 2.8-20.1 QG2 VAL 25 - QD TYR 39 far 0 99 0 - 7.2-9.0 QG2 VAL 102 - QD TYR 39 far 0 100 0 - 8.6-11.4 QG2 ILE 11 - QD TYR 39 far 0 97 0 - 9.5-11.6 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 1.9-2.9 8134=100, 8129/2.5=86...(12) QD1 LEU 15 + QD TYR 39 OK 99 99 100 100 2.3-4.8 8822=74, 8101/2.2=56...(14) 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 2.5-4.6 8147=99, 8146/3.7=83...(12) QG1 VAL 102 - QD TYR 39 far 0 89 0 - 6.6-9.6 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 3.8-5.8 8104=99, 2.1/8101=94...(12) QD2 LEU 51 - QE TYR 39 far 0 65 0 - 7.4-10.8 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 7 assignments used, quality = 0.58: HB3 LYS 13 + QE TYR 39 OK 58 100 60 96 2.5-9.3 8797/8972=58...(7) HB2 ARG 44 - QE TYR 39 far 4 89 5 - 6.8-14.3 HG2 ARG 44 - QE TYR 39 far 4 84 5 - 6.4-14.4 HG3 ARG 44 - QE TYR 39 far 0 80 0 - 7.1-14.4 HB ILE 11 - QE TYR 39 far 0 73 0 - 8.2-14.4 HG13 ILE 77 - QE TYR 39 far 0 84 0 - 8.3-12.8 HB2 GLN 50 - QE TYR 39 far 0 84 0 - 9.2-12.2 Violated in 8 structures by 1.17 A. Peak 10740 from cnoeabs.peaks (4.51, 6.61, 133.02 ppm; 5.74 A): 1 out of 3 assignments used, quality = 0.98: HA TYR 39 + QD TYR 39 OK 98 98 100 100 2.3-3.7 3.7=100 HA SER 107 - QD TYR 39 far 0 75 0 - 7.3-23.2 HA ALA 45 - QD TYR 39 far 0 100 0 - 10.0-13.3 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 6 assignments used, quality = 0.98: HA ALA 24 + QD TYR 39 OK 86 86 100 100 4.4-6.6 2.1/8147=98, ~8972=72...(10) HA SER 38 + QD TYR 39 OK 86 98 100 88 3.3-5.0 1084/4.5=86, 656/8147=6 HA LEU 109 - QD TYR 39 lone 1 75 45 2 4.1-27.7 HA3 GLY 106 - QD TYR 39 far 0 100 0 - 7.3-20.4 HA ALA 47 - QD TYR 39 far 0 100 0 - 7.3-8.7 HA VAL 102 - QD TYR 39 far 0 97 0 - 9.7-12.9 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 1.9-3.3 4.5=100 HE3 TRP 16 - QD TYR 39 far 0 65 0 - 8.7-11.8 H LEU 51 - QD TYR 39 far 0 90 0 - 9.3-10.3 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 = 0.99: H LEU 15 + QD TYR 39 OK 93 98 95 100 3.2-7.1 8887/8134=95...(7) H ALA 24 + QD TYR 39 OK 81 95 85 100 4.3-7.0 2.9/8147=93, 8963/2.2=85...(9) H SER 105 - QD TYR 39 poor 14 57 25 - 6.2-16.0 Violated in 1 structures by 0.01 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 2.7-4.3 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): 4 out of 4 assignments used, quality = 0.92: H LEU 15 + QE TYR 39 OK 65 99 65 100 2.8-8.8 8887/8890=76...(10) H ALA 24 + QE TYR 39 OK 41 69 60 100 4.0-9.2 2.9/8972=80, 8963=69...(10) H SER 105 + QE TYR 39 OK 39 89 60 74 4.2-17.6 10255/8104=51...(6) H LYS 13 + QE TYR 39 OK 37 71 60 86 5.1-10.7 4.0/10739=57...(5) Violated in 8 structures by 0.48 A. Peak 10746 from cnoeabs.peaks (0.92, 6.35, 117.96 ppm; 5.66 A): 2 out of 5 assignments used, quality = 0.72: HB2 LEU 15 + QE TYR 39 OK 62 65 95 100 2.1-7.2 3.1/8104=87, 3.1/8101=78...(12) QG1 VAL 14 + QE TYR 39 OK 26 82 60 52 4.2-9.6 4.2/11050=39...(4) QG1 VAL 76 - QE TYR 39 far 5 92 5 - 6.0-10.8 QG2 VAL 103 - QE TYR 39 far 4 84 5 - 6.1-12.5 QG1 VAL 69 - QE TYR 39 far 0 79 0 - 9.6-13.8 Violated in 6 structures by 0.12 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 2.9-6.4 8972=95, 8147/2.2=94...(12) Violated in 8 structures by 0.15 A. Peak 10748 from cnoeabs.peaks (7.68, 7.12, 132.45 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: H LEU 51 + QD PHE 40 OK 96 96 100 100 3.7-4.5 4.0/9219=85, 4.6/9220=85...(22) H TYR 39 + QD PHE 40 OK 74 75 100 99 5.2-5.7 3.0/10353=89...(5) HD21 ASN 108 - QD PHE 40 far 0 59 0 - 9.9-25.3 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 2.5-3.5 6488=100, 6486/2.5=80...(13) Violated in 0 structures by 0.00 A. Peak 10750 from cnoeabs.peaks (9.30, 7.12, 132.45 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: H PHE 41 + QD PHE 40 OK 100 100 100 100 3.7-4.3 4.6=100 H TRP 42 - QD PHE 40 far 0 100 0 - 7.2-7.6 H LEU 36 - QD PHE 40 far 0 82 0 - 9.2-10.3 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 2.7-4.0 1.8/10754=91...(15) HG2 ARG 44 - QD PHE 40 far 0 59 0 - 6.5-10.9 HB2 ARG 44 - QD PHE 40 far 0 99 0 - 7.3-9.6 HG13 ILE 77 - QD PHE 40 far 0 59 0 - 7.5-8.3 HB3 LYS 13 - QD PHE 40 far 0 98 0 - 8.1-8.9 HB2 LEU 70 - QD PHE 40 far 0 100 0 - 9.1-10.2 HB2 LEU 55 - QD PHE 40 far 0 99 0 - 9.5-10.7 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 2.6-4.1 9289=100, 8307/2.5=78...(25) QB ALA 45 + QD PHE 40 OK 45 63 90 79 4.0-5.5 8296/9389=34...(7) HB3 LYS 52 - QD PHE 40 far 0 65 0 - 7.8-10.0 HG LEU 70 - QD PHE 40 far 0 100 0 - 8.4-10.5 QB ALA 57 - QD PHE 40 far 0 99 0 - 9.1-9.4 HB ILE 77 - QD PHE 40 far 0 77 0 - 9.1-10.0 HB2 LEU 36 - QD PHE 40 far 0 82 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (1.02, 7.12, 132.45 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: HB3 GLN 50 + QD PHE 40 OK 99 100 100 100 2.7-4.9 1.8/10752=63...(17) QG2 THR 37 - QD PHE 40 far 8 82 10 - 5.1-5.9 Violated in 1 structures by 0.03 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 2.6-3.5 8904=95, 2.1/8902=80...(22) QG2 ILE 23 + QD PHE 40 OK 71 71 100 100 4.7-5.4 3.3/8904=71, 3.2/8902=67...(14) QG2 VAL 69 - QD PHE 40 far 0 99 0 - 7.2-8.2 QD2 LEU 36 - QD PHE 40 far 0 91 0 - 7.5-8.8 QD2 LEU 109 - QD PHE 40 far 0 95 0 - 7.8-20.3 HG2 LYS 52 - QD PHE 40 far 0 88 0 - 7.9-9.4 HB3 LEU 55 - QD PHE 40 far 0 100 0 - 9.7-11.0 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 99 100 100 100 3.4-4.8 1483/9220=70...(18) HB2 SER 38 + QD PHE 40 OK 77 97 100 80 4.3-5.1 8271/2.2=46, 8271/3.8=21...(8) HA GLN 49 - QD PHE 40 far 0 92 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 10757 from cnoeabs.peaks (3.68, 7.12, 132.45 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.93: HA GLN 50 + QD PHE 40 OK 93 93 100 100 5.0-5.9 3.0/10754=81...(13) HB3 SER 38 - QD PHE 40 far 9 91 10 - 5.9-6.6 HA LEU 55 - QD PHE 40 far 0 82 0 - 9.7-10.4 Violated in 11 structures by 0.11 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: HA GLN 50 + QE PHE 40 OK 99 100 100 100 4.5-5.4 10757/2.2=78, ~10754=58...(12) HB3 SER 38 + QE PHE 40 OK 96 99 100 97 4.9-5.7 1090/10881=61...(8) HB3 PHE 79 + QE PHE 99 OK 70 70 100 100 2.2-3.8 9992/2.2=80...(19) HA GLN 96 - QE PHE 99 far 9 88 10 - 5.5-8.7 HA LEU 55 - QE PHE 40 far 0 96 0 - 7.6-8.3 HA2 GLY 97 - QE PHE 99 far 0 69 0 - 7.8-9.1 HA LEU 83 - QE PHE 99 far 0 88 0 - 8.8-11.2 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 3.5-4.9 2.1/9220=92, ~8156=68...(30) QG2 VAL 14 - QD PHE 40 far 0 82 0 - 6.2-7.4 HG12 ILE 77 - QD PHE 40 far 0 85 0 - 7.1-8.0 HB2 LYS 52 - QD PHE 40 far 0 100 0 - 7.6-9.8 QD2 LEU 15 - QD PHE 40 far 0 69 0 - 7.8-9.5 Violated in 1 structures by 0.01 A. Peak 10760 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: HB THR 37 + HZ PHE 40 OK 100 100 100 100 2.0-2.5 10395/2.2=96, ~10400=74...(14) HA PHE 41 - HZ PHE 40 far 0 85 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10762 from cnoeabs.peaks (4.24, 7.06, 130.20 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: HA SER 38 + QE PHE 40 OK 100 100 100 100 5.2-5.6 3.0/10881=80...(11) HA ALA 24 + QE PHE 40 OK 97 99 100 98 2.5-3.5 8966/2.2=53, 8973/6.5=50...(11) HA ALA 47 + QE PHE 40 OK 96 96 100 100 4.6-5.5 9288/2.2=87, ~9289=83...(11) HA VAL 102 - QE PHE 99 far 0 89 0 - 7.1-8.1 HB THR 74 - QE PHE 99 far 0 80 0 - 7.2-8.7 HA LEU 109 - QE PHE 40 far 0 96 0 - 8.8-27.7 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 2.5-4.3 6677/9452=89...(23) HB2 SER 38 + HZ PHE 40 OK 89 91 100 98 4.1-5.0 8271/2.2=55...(10) HA GLN 49 - HZ PHE 40 far 0 98 0 - 8.3-9.1 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 2 assignments used, quality = 1.00: HG2 GLU 54 + HZ PHE 40 OK 100 100 100 100 1.9-2.9 9946/2.2=81...(23) HG2 GLU 56 - HZ PHE 40 far 0 70 0 - 9.6-11.1 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 3.2-4.7 1.8/10764=81, ~9946=69...(20) HB3 GLN 49 - HZ PHE 40 far 0 100 0 - 9.3-10.4 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 3.0-4.0 6686/9452=91...(22) HG2 GLU 110 - HZ PHE 40 far 0 79 0 - 7.0-34.8 Violated in 0 structures by 0.00 A. Peak 10767 from cnoeabs.peaks (1.00, 7.09, 128.43 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 37 + HZ PHE 40 OK 100 100 100 100 2.9-3.6 10400/2.2=90...(16) HB3 GLN 50 + HZ PHE 40 OK 68 75 95 96 3.9-6.2 10754/3.8=51...(9) QG1 VAL 25 - HZ PHE 40 poor 17 87 20 - 5.8-6.9 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 4 assignments used, quality = 0.99: QD1 LEU 51 + HZ PHE 40 OK 99 99 100 100 3.7-4.8 8156/2.2=100...(25) QG2 VAL 25 + HZ PHE 40 OK 36 100 50 72 5.5-6.8 2.1/10893=28, ~10884=18...(8) QD1 LEU 12 - HZ PHE 40 far 0 100 0 - 7.0-8.1 QD1 LEU 109 - HZ PHE 40 far 0 100 0 - 9.0-23.7 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 2.0-3.1 10984/2.2=95...(25) HG2 LYS 98 + QE PHE 99 OK 66 66 100 100 2.9-5.1 ~10915=61, ~10731=58...(24) QG1 VAL 21 - QE PHE 99 far 0 64 0 - 6.6-8.5 QG1 VAL 21 - QE PHE 40 far 0 79 0 - 8.8-9.5 QG2 VAL 76 - QE PHE 40 far 0 97 0 - 9.4-10.9 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 = 0.99: HA TYR 39 + QD PHE 40 OK 99 99 100 100 3.9-4.6 10353=99, 6480/6488=91...(6) HA ALA 45 - QD PHE 40 far 0 100 0 - 6.9-8.5 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 4.4-4.8 5.6=100 HA PRO 35 - QE PHE 40 far 0 98 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 10773 from cnoeabs.peaks (0.48, 6.70, 125.35 ppm; 5.31 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 51 + HD1 TRP 48 OK 100 100 100 100 3.0-4.2 10423=100, 8495/8478=96...(11) HG12 ILE 77 + HD1 TRP 48 OK 89 90 100 99 5.1-6.1 2.1/8506=98...(4) HB2 LYS 52 + HD1 TRP 48 OK 46 100 65 71 5.4-9.3 8332/9842=61...(3) QG2 VAL 14 - HD1 TRP 48 far 0 87 0 - 6.7-7.6 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 92 96 100 97 4.6-5.8 3.8/10891=63...(11) HG13 ILE 61 + HE3 TRP 60 OK 89 92 100 97 3.2-6.0 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 2.9-4.8 9618/6794=87, ~9600=83...(22) QB ALA 62 - HD1 TRP 60 far 0 99 0 - 8.5-9.0 HB2 LEU 55 - HD1 TRP 60 far 0 61 0 - 8.6-10.5 HG LEU 36 - HD1 TRP 60 far 0 100 0 - 8.7-9.5 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 4.5-6.2 9596/2.6=98, ~9594=85...(21) QB ALA 3 - HD1 TRP 60 far 8 77 10 - 3.6-19.9 Violated in 5 structures by 0.03 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: HB2 LYS 58 + HD1 TRP 60 OK 99 99 100 100 2.5-4.7 9600/2.6=84...(18) QG2 ILE 61 + HD1 TRP 60 OK 65 100 65 100 6.6-7.0 4.0/6794=87...(12) QD2 LEU 55 - HD1 TRP 60 far 0 99 0 - 7.6-8.3 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 99 99 100 99 3.0-5.4 ~9945=47, 10501/10984=38...(17) HB3 GLU 75 + HZ PHE 99 OK 98 99 100 99 2.2-5.2 ~9945=47, 10499/2.2=35...(17) HB3 GLN 72 - HZ PHE 99 far 0 95 0 - 6.7-9.4 HG3 GLU 101 - HZ PHE 99 far 0 91 0 - 8.3-9.0 HG2 GLN 72 - HZ PHE 99 far 0 73 0 - 9.4-12.1 HG2 GLU 101 - HZ PHE 99 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10782 from cnoeabs.peaks (3.66, 6.93, 128.27 ppm; 5.78 A): 1 out of 5 assignments used, quality = 0.99: HB3 PHE 79 + HZ PHE 99 OK 99 99 100 100 2.1-4.7 9992=99, 1.8/10849=97...(16) HD3 PRO 100 - HZ PHE 99 far 0 73 0 - 7.2-7.8 HA GLN 96 - HZ PHE 99 far 0 61 0 - 7.5-10.6 HA LEU 83 - HZ PHE 99 far 0 79 0 - 9.1-12.3 HA2 GLY 97 - HZ PHE 99 far 0 99 0 - 9.9-11.0 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 3.3-6.6 8875/2.5=96...(11) QG2 VAL 76 - HZ3 TRP 80 far 0 100 0 - 9.8-11.0 Violated in 1 structures by 0.03 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 77 79 100 98 3.8-5.4 9915/2.4=79...(8) QG1 VAL 14 + HH2 TRP 16 OK 45 65 100 69 4.6-6.4 8834/7.3=34, 8839/4.3=30...(6) 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 3.1-5.0 3.0/10008=99...(8) HA ALA 95 + HH2 TRP 16 OK 65 99 90 73 4.7-7.4 ~10934=51...(3) HA VAL 76 + HH2 TRP 16 OK 63 63 100 99 5.2-6.9 ~9915=74, 7152/11037=56...(9) 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 3 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 12 61 20 - 5.7-10.1 HA PHE 79 - HE3 TRP 16 far 0 91 0 - 8.8-10.4 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 = 0.90: QD1 LEU 83 + HZ2 TRP 16 OK 78 78 100 100 1.9-3.9 2.1/10588=89...(8) QD1 ILE 90 + HZ2 TRP 16 OK 55 76 90 80 1.9-8.2 10686=59, 10933/10934=26...(5) QD2 LEU 12 - HZ2 TRP 16 far 0 100 0 - 8.0-11.8 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 = 1.00: QD1 LEU 15 + HZ PHE 41 OK 99 99 100 100 3.4-5.7 8821=98, 8102/2.2=94...(8) QB ALA 22 + HZ PHE 41 OK 96 96 100 100 2.7-5.2 11151/2.2=97, 11152=93...(9) Violated in 0 structures by 0.00 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 2.9-3.8 11255/2.2=88...(17) QG2 ILE 61 + QD PHE 10 OK 89 89 100 100 3.5-5.0 8383/2.2=72...(15) HB2 LYS 58 - QD PHE 10 far 0 67 0 - 6.6-8.1 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 99 99 100 100 3.0-4.2 11255=80, 8250/10879=64...(18) QG2 ILE 61 + QE PHE 10 OK 95 95 100 100 2.4-3.9 8383=77, 11038/2.2=72...(25) HB2 LYS 58 + QE PHE 10 OK 74 78 100 95 4.8-6.0 3.6/9571=77...(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 2 assignments used, quality = 0.88: HA ILE 61 + HZ PHE 10 OK 88 88 100 100 2.2-2.8 3.2/11038=73, ~8383=62...(13) HA VAL 69 - HZ PHE 10 far 0 97 0 - 9.9-11.2 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 2.1-4.1 8383/2.2=81, 11038=75...(16) QD2 LEU 55 + HZ PHE 10 OK 83 97 100 85 4.9-6.0 8351/11045=57...(7) HB2 LYS 58 + HZ PHE 10 OK 73 100 100 73 5.2-6.3 9547/11045=51, ~9570=21...(6) 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 1.8-3.5 11040/2.2=75...(15) HG12 ILE 61 + HZ PHE 10 OK 73 73 100 100 2.6-5.2 3.2/11038=73...(16) HG13 ILE 61 + HZ PHE 10 OK 65 65 100 100 2.0-5.0 3.2/11038=73...(16) 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 = 0.90: QG2 THR 8 + HZ PHE 10 OK 90 92 100 99 2.9-4.6 8025/3.8=86, 8023=62...(7) QG2 THR 5 - HZ PHE 10 far 0 77 0 - 7.7-12.4 HG3 ARG 66 - HZ PHE 10 far 0 80 0 - 8.2-9.7 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 2.4-2.7 8697=98, 3.6/6075=97...(10) HA ASN 68 - QD PHE 10 far 0 82 0 - 8.0-8.9 HA TRP 60 - QD PHE 10 far 0 80 0 - 8.9-9.7 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 7 assignments used, quality = 1.00: HA TRP 80 + HZ2 TRP 16 OK 100 100 100 100 3.8-5.8 10008/2.5=100...(12) HB3 TRP 16 + HZ2 TRP 16 OK 78 100 100 79 6.2-6.5 6.5=78 HB2 PHE 79 + HZ2 TRP 16 OK 36 95 40 95 5.4-9.4 11049/2.5=74, ~11093=62...(4) HA LYS 84 - HZ2 TRP 16 far 4 73 5 - 6.8-11.8 HA LYS 98 - HZ2 TRP 16 far 0 61 0 - 7.4-11.8 HA3 GLY 97 - HZ2 TRP 16 far 0 100 0 - 8.8-13.2 HA ALA 73 - HZ2 TRP 16 far 0 61 0 - 9.4-14.0 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 2.7-4.2 4.5=100 H LEU 15 - QD PHE 79 far 0 89 0 - 8.7-10.8 H GLU 101 - QD PHE 79 far 0 95 0 - 9.5-11.2 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 96 98 100 98 2.0-4.0 7160/11037=48...(15) H LYS 84 - HH2 TRP 16 far 0 96 0 - 6.1-7.9 H GLU 94 - HH2 TRP 16 far 0 80 0 - 7.4-10.8 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 2 assignments used, quality = 1.00: H TRP 80 + HH2 TRP 16 OK 100 100 100 100 4.1-5.8 11037=100, 2.9/10008=98...(13) H LEU 15 - HH2 TRP 16 far 0 99 0 - 8.2-10.1 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 2.2-3.0 3.7=100 HB THR 37 - QD PHE 41 far 0 96 0 - 9.8-11.7 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 = 0.98: QG2 ILE 77 + HZ2 TRP 42 OK 98 98 100 100 2.2-5.5 9966=98, 10790/2.8=72...(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 3.4-4.2 9341/2.6=95, 4.0/9842=83...(14) 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 2.4-4.0 9430=100, 1.8/9435=87...(26) HG12 ILE 67 - HZ3 TRP 48 far 0 99 0 - 9.6-10.8 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 2.7-4.3 9444=99, 1.8/9440=99...(20) HB2 TRP 48 + HZ3 TRP 48 OK 85 90 100 95 4.8-4.9 6.4=79, 9334/2.4=38...(6) HD2 ARG 66 - HZ3 TRP 48 far 0 99 0 - 7.7-10.0 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 2.0-3.9 9439/2.4=100...(20) HD3 ARG 66 - HZ3 TRP 48 far 0 65 0 - 8.3-11.5 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 3.7-5.6 1.8/9434=97, 3.0/9439=91...(20) HG12 ILE 67 - HH2 TRP 48 far 0 97 0 - 7.4-8.7 Violated in 15 structures by 0.17 A. Peak 10824 from cnoeabs.peaks (1.38, 7.07, 124.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.84: HB3 LYS 52 + HH2 TRP 48 OK 84 93 90 100 4.6-7.0 3.4/9434=93, 4.7/9439=84...(14) Violated in 4 structures by 0.15 A. Peak 10826 from cnoeabs.peaks (1.94, 7.32, 114.28 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.8-3.9 9837=100, 1.8/9332=96...(21) HB VAL 69 - HZ2 TRP 48 far 0 79 0 - 8.4-9.3 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 4.2-5.3 2.9/9332=97, 9341/2.8=95...(13) HA ALA 64 - HZ2 TRP 48 far 0 97 0 - 9.8-10.8 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 3.8-5.2 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 3.3-3.9 9352=97, 3.0/8316=93...(9) H GLU 75 - HE3 TRP 48 far 0 73 0 - 9.8-10.5 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 3.2-5.2 9148/9587=79...(12) 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 3.3-6.3 10832/2.4=77, ~10811=55...(11) Violated in 3 structures by 0.03 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 3.0-4.1 9920=93, 2398/2.4=88...(17) HB3 TRP 80 + QD PHE 79 OK 79 80 100 98 3.5-5.5 3.6/7160=71...(11) HA ALA 95 + QD PHE 79 OK 53 82 65 99 3.8-6.8 10133=82, 2.1/10838=54...(10) 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 = 0.93: QD1 LEU 83 + QD PHE 79 OK 82 82 100 100 3.0-4.3 10584/2.2=71, 10586=50...(13) QD1 ILE 90 + QD PHE 79 OK 59 73 85 95 3.8-9.2 10685/2.2=70...(11) QD2 LEU 12 - QD PHE 79 far 0 100 0 - 7.2-8.5 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 4 assignments used, quality = 0.98: QG1 VAL 76 + QD PHE 79 OK 95 95 100 100 3.0-5.1 3.2/9920=93, ~2398=72...(18) QG1 VAL 14 + QD PHE 79 OK 67 88 100 76 5.0-6.7 10917/10846=33...(9) QG2 THR 74 - QD PHE 79 far 0 63 0 - 7.5-8.7 QG2 VAL 103 - QD PHE 79 far 0 77 0 - 9.5-12.0 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 3.5-4.9 2393/9920=95...(20) QG1 VAL 21 + QD PHE 79 OK 65 98 75 88 5.3-7.6 11103/10006=53...(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 = 0.82: QB ALA 95 + QD PHE 79 OK 82 82 100 100 3.3-5.9 2.1/10133=95, ~8521=42...(10) HB VAL 21 - QD PHE 79 far 4 75 5 - 6.6-8.8 Violated in 0 structures by 0.00 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 2.5-4.1 ~10584=67, 2.1/10586=58...(16) QD1 ILE 77 - QD PHE 79 far 0 73 0 - 7.7-8.7 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 2.0-5.0 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 2.0-4.0 2.2/10846=85...(21) HE21 GLN 81 - QD PHE 79 far 0 97 0 - 8.8-10.8 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 = 1.00: HA ALA 95 + QE PHE 79 OK 100 100 100 100 2.8-5.9 8522/10685=95...(10) HA ALA 95 + QE PHE 104 OK 91 91 100 100 4.1-5.9 ~10131=77, ~11120=71...(10) HB3 TRP 80 + QE PHE 79 OK 89 100 90 99 4.7-7.3 ~10006=56, 3.0/2524=45...(9) HB3 TRP 80 - QE PHE 104 poor 18 91 55 35 5.1-8.7 11274/8885=20...(3) Violated in 0 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 2.0-5.0 2.4/9992=99...(18) HE3 TRP 16 - HZ PHE 99 far 5 100 5 - 6.6-12.0 H LYS 84 - HZ PHE 99 far 0 96 0 - 9.9-13.0 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 2.0-3.3 5727=49, 10504/10168=44...(18) Violated in 0 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 = 0.49: QD PHE 79 + QD PHE 99 OK 49 100 50 99 3.6-5.5 10841/2.2=57...(23) HE3 TRP 16 - QD PHE 99 far 0 98 0 - 5.8-9.9 Violated in 18 structures by 0.84 A. Peak 10847 from cnoeabs.peaks (7.68, 7.04, 130.40 ppm; 4.85 A): 3 out of 7 assignments used, quality = 1.00: QD PHE 79 + QE PHE 99 OK 99 99 100 100 2.0-4.0 10841=98, 10846/2.2=88...(23) H LEU 51 + QE PHE 40 OK 74 75 100 99 3.3-4.3 4.6/8156=68...(17) H TYR 39 + QE PHE 40 OK 34 54 70 90 5.4-5.9 ~10353=44, ~10771=42...(7) HE3 TRP 16 - QE PHE 99 far 10 100 10 - 4.6-9.8 H GLU 94 - QE PHE 99 far 0 71 0 - 7.9-11.1 HE22 GLN 96 - QE PHE 99 far 0 59 0 - 8.2-11.8 H LYS 84 - QE PHE 99 far 0 90 0 - 9.8-11.7 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 6 assignments used, quality = 0.95: HB2 PHE 79 + HZ PHE 99 OK 95 95 100 100 2.0-5.3 1.8/9992=91, 8517=90...(16) HA TRP 80 - HZ PHE 99 far 5 100 5 - 5.6-9.0 HA LYS 98 - HZ PHE 99 far 0 61 0 - 6.4-7.4 HA ALA 73 - HZ PHE 99 far 0 61 0 - 7.4-9.0 HA3 GLY 97 - HZ PHE 99 far 0 100 0 - 9.7-11.1 HB3 TRP 16 - HZ PHE 99 far 0 100 0 - 9.8-14.2 Violated in 1 structures by 0.02 A. Peak 10851 from cnoeabs.peaks (2.26, 7.04, 130.40 ppm; 3.95 A): 3 out of 13 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 96 99 100 97 2.3-4.3 3.0/9945=45, 10499=36...(16) HB3 GLU 75 + QE PHE 99 OK 96 99 100 97 2.1-3.6 3.0/9945=45, 10499=36...(15) HG3 GLU 54 + QE PHE 40 OK 83 83 100 100 3.9-4.8 1.8/9946=78...(16) HB3 GLN 72 - QE PHE 99 far 0 95 0 - 5.7-8.0 HG3 GLU 101 - QE PHE 99 far 0 90 0 - 6.2-7.0 HG2 GLN 72 - QE PHE 99 far 0 73 0 - 7.6-10.2 HG2 GLU 101 - QE PHE 99 far 0 92 0 - 7.7-8.5 HB3 GLN 49 - QE PHE 40 far 0 79 0 - 8.1-9.0 HG2 GLN 96 - QE PHE 99 far 0 100 0 - 8.3-11.7 HG2 GLN 49 - QE PHE 40 far 0 48 0 - 8.5-9.7 HG3 GLU 94 - QE PHE 99 far 0 99 0 - 9.1-12.0 HG2 GLN 72 - QE PHE 40 far 0 54 0 - 9.7-11.7 HB3 GLN 72 - QE PHE 40 far 0 75 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 10853 from cnoeabs.peaks (1.95, 7.04, 130.40 ppm; 5.14 A): 1 out of 13 assignments used, quality = 0.83: HB2 GLU 54 + QE PHE 40 OK 83 83 100 100 4.6-5.3 3.0/9946=88...(18) HG13 ILE 90 - QE PHE 99 far 15 100 15 - 4.9-12.0 HB2 GLN 72 - QE PHE 99 poor 13 63 20 - 5.7-8.6 HB ILE 90 - QE PHE 99 far 4 73 5 - 5.3-11.5 HB2 GLU 94 - QE PHE 99 far 0 85 0 - 7.0-9.9 HB3 GLU 101 - QE PHE 99 far 0 99 0 - 7.1-7.7 HG2 PRO 100 - QE PHE 99 far 0 99 0 - 7.2-7.9 HB VAL 69 - QE PHE 40 far 0 74 0 - 7.2-8.1 HG3 PRO 100 - QE PHE 99 far 0 99 0 - 7.4-8.2 HB3 LEU 70 - QE PHE 40 far 0 82 0 - 9.4-11.2 HB2 GLN 72 - QE PHE 40 far 0 46 0 - 9.5-12.3 HB3 GLN 27 - QE PHE 40 far 0 67 0 - 9.8-10.7 HB2 GLN 27 - QE PHE 40 far 0 71 0 - 9.8-11.0 Violated in 4 structures by 0.01 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 2.0-3.1 10984/2.2=91...(25) HG2 LYS 98 + QE PHE 99 OK 69 69 100 100 2.9-5.1 ~10915=51, ~10731=48...(24) QG1 VAL 21 - QE PHE 99 far 0 88 0 - 6.6-8.5 QG1 VAL 21 - QE PHE 40 far 0 67 0 - 8.8-9.5 QG2 VAL 76 - QE PHE 40 far 0 81 0 - 9.4-10.9 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 3.0-4.9 10984=99, 2.1/10985=87...(17) HG2 LYS 98 + HZ PHE 99 OK 61 69 100 88 3.1-5.7 10854/2.2=35, ~10882=18...(13) QG1 VAL 21 - HZ PHE 99 far 0 88 0 - 7.7-10.3 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 = 0.86: QB ALA 95 + QD PHE 99 OK 86 99 95 91 2.4-6.2 11120/10845=53...(9) HB VAL 21 - QD PHE 99 far 0 100 0 - 9.2-11.2 Violated in 3 structures by 0.07 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 3.7-5.9 2.7/10845=97, 11105=81...(12) HB2 TRP 16 - HZ PHE 104 poor 16 79 20 - 5.3-9.3 Violated in 1 structures by 0.01 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 2.0-4.4 2.7/10845=99...(9) 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 6 assignments used, quality = 0.22: HG2 GLN 96 + HZ PHE 104 OK 22 90 25 100 5.8-8.1 ~10965=79, ~10958=65...(8) HB2 GLU 75 - HZ PHE 104 far 13 85 15 - 6.5-8.5 HB3 GLU 75 - HZ PHE 104 far 0 83 0 - 7.2-9.4 HB3 GLN 72 - HZ PHE 104 far 0 73 0 - 7.4-9.7 HG3 GLU 101 - HZ PHE 104 far 0 64 0 - 7.5-9.8 HG2 GLU 101 - HZ PHE 104 far 0 66 0 - 8.5-10.8 Violated in 18 structures by 1.26 A. Peak 10861 from cnoeabs.peaks (0.84, 6.86, 128.16 ppm; 5.60 A): 1 out of 7 assignments used, quality = 0.96: QG2 VAL 102 + HZ PHE 104 OK 96 96 100 100 3.5-4.5 11147=99, 10211/10504=93...(15) HD2 LYS 98 - HZ PHE 104 poor 16 82 35 57 4.6-8.4 10161/10845=40...(7) QG1 VAL 103 - HZ PHE 104 far 4 76 5 - 6.4-7.4 QD1 LEU 12 - HZ PHE 104 far 0 97 0 - 7.1-8.2 QG2 ILE 11 - HZ PHE 104 far 0 96 0 - 8.4-9.7 HG LEU 15 - HZ PHE 104 far 0 97 0 - 8.9-12.4 QG2 VAL 25 - HZ PHE 104 far 0 97 0 - 9.6-11.1 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 = 0.74: QG1 VAL 76 + HZ PHE 104 OK 62 62 100 100 2.9-4.9 2.1/10504=100, 9918=68...(11) QG2 VAL 103 + HZ PHE 104 OK 33 94 45 78 5.3-7.4 10834/5.8=25...(7) QG1 VAL 103 - HZ PHE 104 poor 17 62 35 78 6.4-7.4 10231/7.2=46...(8) HD2 LYS 98 - HZ PHE 104 poor 16 54 70 43 4.6-8.4 10147/10845=26, ~10873=9...(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 2.5-4.0 10504=100, 2.1/9918=96...(14) QG1 VAL 21 - HZ PHE 104 far 0 91 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 10864 from cnoeabs.peaks (-0.04, 6.86, 128.16 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 95 + HZ PHE 104 OK 90 91 100 99 2.3-5.2 10131=84, 10856/10845=57...(11) HB VAL 21 - HZ PHE 104 far 0 87 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (0.86, 7.17, 131.19 ppm; 5.40 A): 3 out of 12 assignments used, quality = 1.00: QG1 VAL 103 + QD PHE 104 OK 95 95 100 100 4.1-5.6 10233/3.7=79...(15) QG2 VAL 102 + QD PHE 104 OK 93 93 100 100 3.8-5.7 2.1/10828=82...(12) QG2 VAL 103 + QD PHE 104 OK 57 58 100 98 4.4-5.6 3.2/10729=76, ~10725=51...(10) HG LEU 15 - QD PHE 104 poor 19 95 20 - 6.0-9.9 QG2 ILE 11 - QD PHE 104 far 0 99 0 - 6.6-8.8 QD1 LEU 12 - QD PHE 104 far 0 98 0 - 7.2-8.0 HD2 LYS 98 - QD PHE 104 far 0 97 0 - 7.5-9.8 QD1 LEU 17 - QD PHE 104 far 0 90 0 - 7.7-11.5 QD1 LEU 109 - QD PHE 104 far 0 95 0 - 8.0-14.2 QD2 LEU 17 - QD PHE 104 far 0 96 0 - 8.0-12.0 QG2 VAL 25 - QD PHE 104 far 0 98 0 - 8.9-10.2 QG1 VAL 69 - QD PHE 104 far 0 64 0 - 9.7-12.0 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 = 0.99: HB2 TRP 16 + QD PHE 104 OK 98 98 100 100 3.1-6.5 1.8/10867=84, ~8838=81...(11) HB3 PHE 99 + QD PHE 104 OK 63 98 65 99 3.5-7.4 11105/3.8=65, ~11123=64...(9) 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 = 0.80: HB3 TRP 16 + QD PHE 104 OK 80 85 95 100 2.4-7.8 8838/2.2=85...(10) HA3 GLY 97 - QD PHE 104 poor 19 96 20 - 6.1-8.1 HB2 PHE 79 - QD PHE 104 far 0 66 0 - 7.6-11.2 HA TRP 80 - QD PHE 104 far 0 93 0 - 7.7-11.0 Violated in 4 structures by 0.18 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 7 assignments used, quality = 0.99: HA GLN 96 + QE PHE 104 OK 88 88 100 100 1.9-3.9 10696/2.2=89, 11258=62...(8) 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 66 70 100 95 5.2-6.3 3.8/10584=84...(7) HB3 PHE 79 + QE PHE 104 OK 21 96 50 43 5.9-8.5 ~10924=27, 2398/9921=14 HA2 GLY 97 - QE PHE 104 lone 8 96 100 8 4.1-6.8 10703/5675=6 HA GLN 96 - QE PHE 79 far 3 62 5 - 6.8-10.3 HA2 GLY 97 - QE PHE 79 far 0 70 0 - 8.4-10.6 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 0 49 0 - 7.6-9.6 HA VAL 14 - QE PHE 40 far 0 61 0 - 8.2-9.2 Violated in 20 structures by 1.76 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 95 95 100 100 2.2-4.1 ~8818=73, 2.1/11228=63...(11) HB2 LYS 98 + QE PHE 79 OK 64 69 100 93 3.4-5.9 ~10700=41, 10123/8521=40...(13) HD3 LYS 98 + QE PHE 79 OK 58 61 100 96 4.0-6.5 10700/2.2=61, ~10701=31...(15) HB2 LYS 98 + QE PHE 104 OK 58 95 95 64 4.3-7.0 10123/8521=27...(11) HD3 LYS 98 + QE PHE 104 OK 30 87 70 49 5.6-8.7 ~11121=13, ~10861=10...(9) HB VAL 14 - QE PHE 79 far 0 69 0 - 7.7-10.3 HG3 LYS 13 - QE PHE 104 far 0 94 0 - 7.7-10.6 HG2 LYS 13 - QE PHE 104 far 0 94 0 - 7.8-9.7 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: HG3 GLN 96 + QE PHE 104 OK 98 98 100 100 3.7-4.6 10964/2.2=93, 10965=79...(11) HB VAL 102 + QE PHE 104 OK 97 97 100 100 2.0-3.5 ~11147=83, ~10828=72...(16) HB VAL 102 - QE PHE 79 far 0 72 0 - 7.5-9.3 HG3 GLN 96 - QE PHE 79 far 0 73 0 - 7.7-11.6 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 4.0-4.9 3.0/8697=97, 4.3/6075=91...(11) HB3 SER 9 + QD PHE 10 OK 100 100 100 100 3.6-4.9 8700/2.2=99, 3.0/8697=97...(9) HB3 SER 34 - QD PHE 10 far 5 99 5 - 6.8-9.2 HA GLU 63 - QD PHE 10 far 0 82 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 10877 from cnoeabs.peaks (0.85, 7.25, 131.12 ppm; 4.63 A): 2 out of 8 assignments used, quality = 0.64: QG1 VAL 69 + QE PHE 10 OK 54 62 90 96 4.6-5.6 8452/4.4=41, 8453/4.4=40...(11) QG2 VAL 6 + QE PHE 10 OK 21 94 55 41 3.0-7.7 8673/8024=29...(3) QG1 VAL 6 - QE PHE 10 lone 3 97 30 11 3.9-9.0 8688/8021=8, 2.1/10930=2 QD1 LEU 51 - QE PHE 10 far 0 100 0 - 5.9-9.7 QG2 VAL 25 - QE PHE 10 far 0 99 0 - 6.2-6.7 QG2 ILE 11 - QE PHE 10 far 0 100 0 - 7.8-8.2 QD1 LEU 12 - QE PHE 10 far 0 99 0 - 8.9-9.3 QG1 VAL 103 - QE PHE 10 far 0 95 0 - 9.5-12.4 Violated in 9 structures by 0.15 A. Peak 10878 from cnoeabs.peaks (0.96, 7.25, 131.12 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 25 + QE PHE 10 OK 93 93 100 100 4.3-4.9 8968/2.2=94, 8967=93...(13) HG13 ILE 28 - QE PHE 10 far 10 100 10 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 10879 from cnoeabs.peaks (1.15, 7.25, 131.12 ppm; 5.63 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 36 + QE PHE 10 OK 100 100 100 100 3.1-3.9 8241/2.2=100, ~8238=86...(19) HG3 ARG 66 - QE PHE 10 far 0 94 0 - 7.2-8.6 QG2 THR 5 - QE PHE 10 far 0 96 0 - 7.4-10.9 HG LEU 51 - QE PHE 10 far 0 60 0 - 8.2-10.2 HB2 LEU 12 - QE PHE 10 far 0 72 0 - 9.6-9.9 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 1 assignment used, quality = 0.75: HA VAL 76 + HZ3 TRP 16 OK 75 100 75 100 4.8-8.4 3.2/9915=99...(8) Violated in 6 structures by 0.49 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 4.8-5.6 10395/2.2=96, ~10400=80...(11) HA PHE 41 + QD PHE 40 OK 91 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 11 assignments used, quality = 1.00: QD2 LEU 51 + QE PHE 40 OK 100 100 100 100 3.5-4.3 2.1/8156=99...(23) HG3 LYS 98 + QE PHE 99 OK 88 88 100 100 3.0-5.4 10915/2.2=70, ~10731=58...(23) QG2 VAL 14 + QE PHE 99 OK 54 59 100 91 4.4-6.1 9950/9922=38, ~10917=30...(11) QD1 LEU 55 + QE PHE 40 OK 36 59 75 80 5.5-6.6 8259/10400=65...(8) HB2 LYS 52 - QE PHE 40 far 0 100 0 - 7.1-8.6 QG2 VAL 14 - QE PHE 40 far 0 73 0 - 7.1-8.5 HG12 ILE 77 - QE PHE 99 far 0 62 0 - 8.1-9.5 HG12 ILE 77 - QE PHE 40 far 0 77 0 - 8.9-9.9 QD2 LEU 51 - QE PHE 99 far 0 87 0 - 9.0-10.7 QD2 LEU 15 - QE PHE 40 far 0 79 0 - 9.1-10.6 QD2 LEU 15 - QE PHE 99 far 0 64 0 - 9.4-12.1 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 = 0.97: QB ALA 47 + QE PHE 40 OK 82 82 100 100 4.6-5.8 9289/2.2=80, 8307/4.4=65...(13) HB3 LEU 51 + QE PHE 40 OK 77 77 100 100 2.0-5.1 3.1/8156=97, ~9219=78...(24) QB ALA 45 + QE PHE 40 OK 21 97 60 36 5.4-6.7 10753/2.2=23, 8295/10890=16 HB ILE 77 - QE PHE 99 far 0 87 0 - 7.2-8.4 HD3 LYS 13 - QE PHE 40 far 0 87 0 - 7.3-10.8 HG LEU 70 - QE PHE 40 far 0 82 0 - 7.5-10.0 QB ALA 57 - QE PHE 40 far 0 98 0 - 7.5-7.8 HD2 LYS 13 - QE PHE 40 far 0 87 0 - 7.9-10.8 HB2 LEU 109 - QE PHE 40 far 0 88 0 - 8.0-26.7 HB2 LEU 36 - QE PHE 40 far 0 100 0 - 8.2-9.1 HG3 LYS 58 - QE PHE 40 far 0 98 0 - 9.1-10.9 QB ALA 47 - QE PHE 99 far 0 67 0 - 9.7-11.0 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 6 assignments used, quality = 1.00: HG12 ILE 23 + QE PHE 40 OK 99 99 100 100 3.9-4.9 8902/2.2=98, ~8904=83...(14) HB VAL 25 + QE PHE 40 OK 95 100 100 96 3.8-4.7 668/8156=46, 9218/2.2=41...(14) HG LEU 55 + QE PHE 40 OK 51 75 100 68 5.5-6.5 11012/10400=28...(8) HB3 LEU 36 - QE PHE 40 poor 17 69 25 - 6.6-7.6 HB2 GLN 96 - QE PHE 99 far 0 85 0 - 7.2-10.7 HB3 LYS 88 - QE PHE 99 far 0 73 0 - 9.1-11.5 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 5 assignments used, quality = 1.00: HB3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.8-4.4 10683/8156=84...(17) HG12 ILE 90 - QE PHE 99 far 0 83 0 - 6.0-11.5 HB3 GLU 94 - QE PHE 99 far 0 89 0 - 6.5-10.0 HG2 GLU 110 - QE PHE 40 far 0 96 0 - 6.6-30.7 HG2 GLU 94 - QE PHE 99 far 0 89 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 10886 from cnoeabs.peaks (3.79, 7.06, 130.20 ppm; 5.77 A): 3 out of 7 assignments used, quality = 0.98: HB2 PHE 79 + QE PHE 99 OK 88 88 100 100 2.5-4.2 8517/2.2=96, ~9992=82...(16) HA LYS 98 + QE PHE 99 OK 78 79 100 99 5.4-6.0 ~10731=63, 10734/2.2=41...(13) HA TRP 80 + QE PHE 99 OK 41 74 85 64 5.5-7.4 10006/10841=42...(5) HA ALA 73 - QE PHE 99 poor 20 79 25 - 6.2-7.8 HB3 TRP 16 - QE PHE 99 far 0 82 0 - 7.9-11.8 HA3 GLY 97 - QE PHE 99 far 0 70 0 - 8.2-9.3 HA ALA 73 - QE PHE 40 far 0 94 0 - 8.3-9.7 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 4 assignments used, quality = 1.00: QD2 LEU 17 + HZ PHE 41 OK 97 97 100 100 2.9-5.1 2.1/10938=98...(9) QD1 LEU 17 + HZ PHE 41 OK 93 93 100 100 1.9-3.8 11146/2.2=95, 10938=93...(10) HG LEU 15 + HZ PHE 41 OK 29 96 30 100 3.6-7.6 2.1/8824=98, 2.1/8821=98...(6) QD1 LEU 109 - HZ PHE 41 lone 1 96 25 2 3.6-24.7 Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (3.56, 7.27, 120.40 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.94: HA TRP 48 + HE3 TRP 48 OK 90 90 100 100 4.4-4.8 4.7=100 HB3 TRP 60 + HE3 TRP 60 OK 45 45 100 100 2.5-2.7 4.2=100 HA THR 74 - HE3 TRP 48 far 10 97 10 - 6.6-7.8 HA ILE 67 - HE3 TRP 48 far 0 100 0 - 8.8-9.7 HA GLU 56 - HE3 TRP 60 far 0 47 0 - 9.7-10.4 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 99 2.8-3.7 11085/2.5=68...(11) HB3 SER 4 - HE3 TRP 60 far 0 87 0 - 8.9-18.0 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 6.1-6.1 6.5=79, ~9342=34...(6) HE3 LYS 52 + HZ2 TRP 48 OK 92 92 100 100 3.4-6.9 ~9439=90, 9444/4.3=79...(14) HD2 ARG 66 - HZ2 TRP 48 far 0 99 0 - 7.2-9.3 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 4.6-4.9 3.0/1874=82, 5.4=70...(8) 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 - 8.8-9.8 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 2.2-4.4 9595/2.8=83, 3.0/9572=81...(21) HB2 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 4.3-5.7 3.1/8239=93, 3.1/9146=77...(13) QB ALA 57 - HZ2 TRP 60 far 0 91 0 - 6.6-7.5 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 3.1-5.6 10661=78, 10659/2.5=66...(12) HD3 PRO 43 + HZ3 TRP 80 OK 95 100 95 100 3.1-10.1 9248=100, 11129/2.4=98...(11) 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 5 assignments used, quality = 0.97: HD2 PRO 43 + HZ3 TRP 80 OK 77 85 90 100 2.9-10.8 1.8/9248=97, ~11129=82...(8) HB3 TRP 80 + HZ3 TRP 80 OK 71 75 100 95 4.9-6.4 6.4=81, 11273/10783=38...(4) HA PRO 43 + HZ3 TRP 80 OK 62 99 70 90 5.8-13.2 3.6/9248=80...(3) HA ALA 95 - HZ3 TRP 80 far 0 77 0 - 9.8-15.8 HA VAL 76 - HZ3 TRP 80 far 0 96 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10899 from cnoeabs.peaks (1.36, 7.69, 132.28 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 83 + QD PHE 79 OK 100 100 100 100 2.6-4.5 2.1/10839=94, ~10584=81...(12) HB2 LYS 88 - QD PHE 79 poor 20 69 50 56 6.1-7.9 10072/10839=55 HG3 LYS 88 - QD PHE 79 far 7 65 10 - 6.6-9.1 HG3 LYS 84 - QD PHE 79 far 0 94 0 - 7.6-11.1 HD3 LYS 84 - QD PHE 79 far 0 97 0 - 7.7-11.8 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 = 0.95: HE3 LYS 84 + HZ2 TRP 80 OK 93 98 95 100 3.5-7.1 11007=87, 1.8/10517=71...(10) HG2 GLN 81 + HZ2 TRP 80 OK 26 99 35 75 5.9-9.1 10650/4.3=44...(5) 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 51 61 85 98 3.8-12.0 ~10777=60, ~10723=55...(8) HE21 GLN 86 - HE3 TRP 80 far 0 80 0 - 9.4-12.0 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 2.5-4.2 4.2=100 HA ALA 95 - HE3 TRP 80 far 0 99 0 - 8.4-13.6 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 3 assignments used, quality = 0.98: HE2 LYS 84 + HH2 TRP 80 OK 98 98 100 100 2.3-5.7 ~11007=87, 10517/2.5=64...(10) HB3 ASP 18 - HH2 TRP 80 far 3 65 5 - 5.7-10.6 HB2 ASP 18 - HH2 TRP 80 far 3 59 5 - 6.6-11.5 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 3.1-6.3 11007/2.5=99...(10) HG2 GLN 81 + HH2 TRP 80 OK 59 98 70 87 4.2-9.0 10650/2.4=56...(6) Violated in 1 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (1.47, 6.87, 124.11 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.84: HG2 PRO 43 + HH2 TRP 80 OK 84 99 85 100 4.0-11.1 2.3/11129=99...(8) QB ALA 45 - HH2 TRP 80 far 0 100 0 - 9.2-14.5 HB ILE 77 - HH2 TRP 80 far 0 99 0 - 9.2-12.9 Violated in 8 structures by 0.46 A. Peak 10912 from cnoeabs.peaks (8.86, 7.30, 132.56 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.99: H GLU 101 + QD PHE 99 OK 98 98 100 100 4.4-4.8 10188/3.0=97...(13) H TRP 80 + QD PHE 99 OK 37 93 40 99 6.3-7.7 4.5/10846=82...(7) H SER 105 - QD PHE 99 far 0 100 0 - 7.8-10.5 H LEU 15 - QD PHE 99 far 0 78 0 - 8.4-9.9 H LYS 13 - QD PHE 99 far 0 98 0 - 9.5-10.6 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 = 0.81: QD2 LEU 12 + QD PHE 99 OK 70 76 100 91 4.6-5.5 8072/10168=70...(7) QD1 ILE 90 + QD PHE 99 OK 38 100 45 85 4.9-11.2 10124/10856=69...(3) QG2 VAL 21 - QD PHE 99 far 3 59 5 - 6.5-7.8 Violated in 0 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 2.9-5.4 3.0/10731=82...(24) QD2 LEU 51 - QD PHE 99 far 0 86 0 - 8.8-10.1 QD2 LEU 15 - QD PHE 99 far 0 98 0 - 9.6-11.6 Violated in 3 structures by 0.00 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 3.1-4.2 8505/10168=89...(22) HG2 LYS 98 + QD PHE 99 OK 86 86 100 100 3.7-5.5 3.0/10731=76...(20) QB ALA 24 - QD PHE 99 far 0 78 0 - 9.9-10.9 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 3.5-4.4 2.1/10168=92...(24) QG1 VAL 14 + QD PHE 99 OK 88 99 100 89 4.1-5.7 2.1/8817=38...(10) QG2 THR 74 - QD PHE 99 far 0 90 0 - 7.3-8.5 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 10 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 87 90 100 96 2.3-4.3 3.0/9945=45, 10499=33...(16) HB3 GLU 75 + QE PHE 99 OK 86 89 100 96 2.1-3.6 3.0/9945=45, 10499=33...(15) HG3 GLU 54 + QE PHE 40 OK 78 79 100 100 3.9-4.8 1.8/9946=78...(16) HB3 GLN 72 - QE PHE 99 far 0 79 0 - 5.7-8.0 HG3 GLU 101 - QE PHE 99 far 0 69 0 - 6.2-7.0 HG2 GLU 101 - QE PHE 99 far 0 71 0 - 7.7-8.5 HB3 GLN 49 - QE PHE 40 far 0 83 0 - 8.1-9.0 HG2 GLN 96 - QE PHE 99 far 0 95 0 - 8.3-11.7 HG3 GLU 94 - QE PHE 99 far 0 100 0 - 9.1-12.0 HB3 GLN 72 - QE PHE 40 far 0 59 0 - 9.8-13.2 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 10 assignments used, quality = 1.00: HB2 LYS 98 + QE PHE 99 OK 95 95 100 100 3.1-5.7 ~10731=59, 10162/2.2=46...(27) HD3 LYS 98 + QE PHE 99 OK 95 95 100 100 2.9-5.0 10148/2.2=69, ~10731=40...(28) HG LEU 51 + QE PHE 40 OK 71 71 100 100 3.2-5.1 2.1/8156=99, ~9220=65...(24) HB2 LEU 51 + QE PHE 40 OK 62 62 100 100 2.0-4.9 3.1/8156=90, ~9220=51...(23) HB VAL 14 - QE PHE 99 far 5 99 5 - 5.5-7.9 QD1 LEU 36 - QE PHE 40 far 0 72 0 - 7.1-7.8 HG3 LYS 13 - QE PHE 40 far 0 73 0 - 7.5-9.9 HG2 LYS 13 - QE PHE 40 far 0 73 0 - 7.8-10.1 HD3 LYS 52 - QE PHE 40 far 0 62 0 - 8.3-9.4 HG3 ARG 66 - QE PHE 40 far 0 83 0 - 8.5-12.4 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 16 assignments used, quality = 1.00: QG2 VAL 102 + QE PHE 99 OK 96 99 100 97 3.7-4.6 10216/4.5=44...(13) QD1 LEU 51 + QE PHE 40 OK 65 65 100 100 1.9-3.5 8156=96, 9220/2.2=54...(27) HD2 LYS 98 + QE PHE 99 OK 62 67 95 97 2.5-4.9 ~10148=37, 10161/2.2=25...(25) QG2 VAL 25 + QE PHE 40 OK 39 76 95 53 4.0-5.0 ~9218=13, ~10893=11...(13) QD1 LEU 12 - QE PHE 40 far 0 77 0 - 5.0-6.0 QG2 ILE 23 - QE PHE 40 far 0 59 0 - 6.1-6.9 QG2 ILE 23 - QE PHE 99 far 0 79 0 - 6.6-7.6 HG2 LYS 52 - QE PHE 40 far 0 43 0 - 7.2-8.2 QD1 LEU 12 - QE PHE 99 far 0 97 0 - 7.5-8.4 QD1 LEU 109 - QE PHE 40 far 0 81 0 - 8.1-20.4 QG1 VAL 103 - QE PHE 99 far 0 59 0 - 8.6-10.3 QG1 VAL 103 - QE PHE 40 far 0 43 0 - 8.9-11.0 QG2 ILE 11 - QE PHE 99 far 0 93 0 - 9.6-11.4 QG2 VAL 102 - QE PHE 40 far 0 82 0 - 9.7-10.9 QG2 ILE 11 - QE PHE 40 far 0 72 0 - 9.8-10.6 QD1 LEU 17 - QE PHE 40 far 0 83 0 - 9.9-10.9 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: HA VAL 76 + QE PHE 99 OK 79 79 100 100 2.0-3.2 9922=78, 9923/2.2=64...(22) HB2 SER 38 + QE PHE 40 OK 76 83 100 92 3.2-4.1 8271=49, 8271/2.2=31...(11) HA LEU 51 + QE PHE 40 OK 68 69 100 100 2.0-3.2 1445/8156=71...(22) HA ALA 95 + QE PHE 99 OK 31 95 40 83 3.4-6.3 ~10856=41...(7) HB3 TRP 80 - QE PHE 99 far 5 94 5 - 5.0-8.0 HA GLN 49 - QE PHE 40 far 0 48 0 - 7.1-7.8 HA ARG 66 - QE PHE 40 far 0 51 0 - 9.2-10.3 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 2.2-3.8 9992/2.2=95...(20) HD3 PRO 100 + QE PHE 99 OK 77 79 100 98 5.2-5.9 2778/4.5=68...(6) HA2 GLY 97 - QE PHE 99 far 0 98 0 - 7.8-9.1 HA LEU 83 - QE PHE 99 far 0 73 0 - 8.8-11.2 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 3.0-4.0 10828=94, 10925/3.8=68...(20) QB ALA 24 - QD PHE 104 far 0 96 0 - 7.5-9.7 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 = 0.95: QD PHE 79 + HZ PHE 104 OK 80 96 85 99 4.3-7.4 10846/10845=86...(7) HE3 TRP 16 + HZ PHE 104 OK 52 97 70 77 4.9-9.2 8839/9918=37...(6) HE22 GLN 96 + HZ PHE 104 OK 43 54 80 100 5.3-8.3 ~11260=82, 3.5/10860=68...(10) H GLU 94 - HZ PHE 104 far 0 66 0 - 8.0-10.2 Violated in 1 structures by 0.01 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 2.4-3.7 2.1/11147=98...(18) QB ALA 24 - HZ PHE 104 far 0 93 0 - 9.4-10.8 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 = 0.83: QB ALA 95 + HD1 TRP 16 OK 83 100 100 83 2.3-6.0 10934/5.0=47, 11231=44...(6) HB VAL 21 - HD1 TRP 16 far 0 100 0 - 7.2-10.0 Violated in 1 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (3.10, 7.30, 131.10 ppm; 5.68 A): 2 out of 4 assignments used, quality = 0.90: HB3 PHE 99 + QE PHE 104 OK 82 82 100 100 3.3-5.6 11116/2.2=87, ~10845=73...(17) HB2 TRP 16 + QE PHE 104 OK 47 56 85 99 4.2-7.0 1.8/8838=95, ~10867=58...(7) HB2 TRP 16 - QE PHE 79 far 3 67 5 - 6.0-10.8 HB3 PHE 99 - QE PHE 79 far 0 94 0 - 7.5-9.1 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 4.6-6.3 11088/2.2=89...(16) Violated in 4 structures by 0.04 A. Peak 10930 from cnoeabs.peaks (1.96, 7.25, 131.12 ppm; 6.00 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLN 27 + QE PHE 10 OK 99 99 100 100 2.6-4.2 ~9015=77, 3.0/10929=73...(21) HB3 GLN 27 + QE PHE 10 OK 97 97 100 100 3.7-5.9 ~9015=77, 3.0/10929=73...(20) HB2 GLU 54 - QE PHE 10 far 10 99 10 - 6.7-8.0 HB VAL 6 - QE PHE 10 poor 10 80 40 31 5.3-11.3 2.1/10877=26, 2.1/10877=4 HB VAL 69 - QE PHE 10 far 0 99 0 - 7.0-8.3 HB3 GLU 63 - QE PHE 10 far 0 87 0 - 8.7-9.2 HB3 LEU 70 - QE PHE 10 far 0 94 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (7.67, 7.17, 131.19 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.95: HE22 GLN 96 + QD PHE 104 OK 79 79 100 100 1.9-4.1 ~11260=82, 3.5/10964=80...(17) HE3 TRP 16 + QD PHE 104 OK 75 97 80 97 2.7-8.4 4.2/10867=62, 11270=43...(11) QD PHE 79 - QD PHE 104 far 14 92 15 - 6.1-8.9 H GLU 94 - QD PHE 104 far 13 88 15 - 6.8-8.8 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 97 98 100 100 2.1-4.9 2.1/10828=92...(10) HG3 GLN 96 + QD PHE 104 OK 89 89 100 100 2.0-3.9 10964=91, 10965/2.2=87...(9) HB3 GLU 94 - QD PHE 104 far 0 77 0 - 7.1-10.3 HG2 GLU 94 - QD PHE 104 far 0 70 0 - 8.6-10.8 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 98 100 100 3.7-6.3 3.0/10659=64...(9) Violated in 5 structures by 0.02 A. Average quality of peak assignments : 0.950 Average number of used assignments : 1.482 Average rank of reference assignment: 1.067 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 7 Peaks: selected : 7421 in nnoeabs.peaks : 1649 in cnoeabs.peaks : 5772 assigned : 7276 unassigned : 145 without assignment possibility : 42 with violation below 0.5 A : 10 with violation between 0.5 and 3.0 A : 75 with violation above 3.0 A : 18 in nnoeabs.peaks : 28 in cnoeabs.peaks : 117 with diagonal assignment : 783 Cross peaks: with off-diagonal assignment : 6493 with unique assignment : 4034 with short-range assignment |i-j|<=1: 4538 with medium-range assignment 1<|i-j|<5 : 867 with long-range assignment |i-j|>=5: 1088 Comparison with reference assignment: Cross peaks with reference assignment : 4001 with identical reference assignment : 2479 with compatible reference assignment : 3863 with incompatible reference assignment : 34 with additional reference assignment : 7 with additional assignment : 2596