Peak 5 from nnoeabs.peaks (4.63, 8.21, 121.29 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 10 + H MET 11 OK 100 100 100 100 2.1-3.6 3.6=100 HA ASN 106 - H ASP 100 far 0 74 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 6 from nnoeabs.peaks (3.15, 8.21, 121.29 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.79: * HB2 HIS 10 + H MET 11 OK 79 100 100 79 2.1-4.0 4.4=79 HD3 ARG 81 - H ASP 100 far 0 69 0 - 8.1-13.5 Violated in 1 structures by 0.00 A. Peak 7 from nnoeabs.peaks (3.08, 8.21, 121.29 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.90: * HB3 HIS 10 + H MET 11 OK 90 100 100 90 2.2-4.2 4.4=90 HB2 PHE 107 - H ASP 100 far 0 60 0 - 8.3-9.2 Violated in 2 structures by 0.00 A. Peak 10 from nnoeabs.peaks (4.37, 8.67, 120.34 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.97: * HA MET 11 + H ASN 12 OK 97 100 100 97 2.1-3.5 5431=95, 1842/5.0=28 HA SER 35 - H ASN 12 far 0 97 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 11 from nnoeabs.peaks (1.98, 8.67, 120.34 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + H ASN 12 OK 100 100 100 100 2.9-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 12 from nnoeabs.peaks (1.92, 8.67, 120.34 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + H ASN 12 OK 100 100 100 100 2.0-4.4 4.2=100 HB2 GLU 38 - H ASN 12 far 0 71 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 13 from nnoeabs.peaks (2.38, 8.67, 120.34 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.96: * HG2 MET 11 + H ASN 12 OK 93 100 95 98 2.6-5.7 5.0=89, 1842/10=76, 8175/4.0=6 HG2 GLU 15 + H ASN 12 OK 41 97 50 84 2.7-6.9 3.0/6283=72, 8175/4.0=40 HG3 GLN 16 - H ASN 12 far 8 85 10 - 5.1-9.4 HB VAL 18 - H ASN 12 far 0 83 0 - 8.8-11.5 Violated in 1 structures by 0.00 A. Peak 14 from nnoeabs.peaks (2.43, 8.67, 120.34 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + H ASN 12 OK 100 100 100 100 2.6-5.1 5.0=100 Violated in 0 structures by 0.00 A. Peak 15 from nnoeabs.peaks (8.67, 8.50, 116.08 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H SER 13 OK 100 100 100 100 3.8-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 16 from nnoeabs.peaks (4.75, 8.50, 116.08 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 12 + H SER 13 OK 99 100 100 99 2.1-2.7 3.6=96, 3.0/17=42, 3.0/18=39 Violated in 0 structures by 0.00 A. Peak 17 from nnoeabs.peaks (2.98, 8.50, 116.08 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASN 12 + H SER 13 OK 99 100 100 99 2.6-4.3 4.6=79, 3.0/16=75, 1.8/18=73 Violated in 0 structures by 0.00 A. Peak 18 from nnoeabs.peaks (2.88, 8.50, 116.08 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 12 + H SER 13 OK 100 100 100 100 2.5-4.5 4.6=90, 1.8/17=82, 3.0/16=79 HE2 LYS 119 - H SER 13 far 0 81 0 - 8.8-12.3 HE3 LYS 119 - H SER 13 far 0 78 0 - 9.9-12.9 Violated in 3 structures by 0.00 A. Peak 21 from nnoeabs.peaks (8.50, 8.84, 126.92 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: * H SER 13 + H ALA 14 OK 99 100 100 99 2.3-2.5 1428=96, 4.0/23=58...(4) H GLU 38 + H ALA 14 OK 22 83 30 90 5.1-6.6 6704/2.9=62, ~6707=40...(8) H PHE 40 - H ALA 14 far 0 96 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 22 from nnoeabs.peaks (4.21, 8.84, 126.92 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + H ALA 14 OK 100 100 100 100 3.4-3.6 3.6=100 HA THR 17 - H ALA 14 far 0 85 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 23 from nnoeabs.peaks (3.87, 8.84, 126.92 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.98: * HB2 SER 13 + H ALA 14 OK 98 100 100 98 2.9-4.2 4.5=71, 1.8/24=71...(8) HA GLU 15 - H ALA 14 far 0 81 0 - 5.0-5.3 HB2 SER 112 - H ALA 14 far 0 78 0 - 8.6-10.7 HB3 SER 112 - H ALA 14 far 0 83 0 - 9.4-10.5 Violated in 4 structures by 0.03 A. Peak 24 from nnoeabs.peaks (3.76, 8.84, 126.92 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: * HB3 SER 13 + H ALA 14 OK 99 100 100 99 2.4-4.4 4.5=82, 1.8/23=81...(8) HA GLU 38 - H ALA 14 far 15 99 15 - 4.7-6.7 Violated in 3 structures by 0.01 A. Peak 25 from nnoeabs.peaks (8.84, 8.77, 119.55 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 14 + H GLU 15 OK 100 100 100 100 2.4-2.7 1429=100, 2.9/27=60...(6) Violated in 0 structures by 0.00 A. Peak 26 from nnoeabs.peaks (4.02, 8.77, 119.55 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 14 + H GLU 15 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 PRO 37 + H GLU 15 OK 35 78 45 99 3.9-5.8 2.3/6701=52, 3.0/8666=52...(11) HA GLN 16 - H GLU 15 far 0 97 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 27 from nnoeabs.peaks (1.47, 8.77, 119.55 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 14 + H GLU 15 OK 99 100 100 99 2.4-2.9 3.7=85, 2.9/1429=52...(10) Violated in 0 structures by 0.00 A. Peak 28 from nnoeabs.peaks (8.77, 8.45, 118.13 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + H GLN 16 OK 100 100 100 100 2.8-3.1 1430=100, 807/31=54...(7) Violated in 0 structures by 0.00 A. Peak 29 from nnoeabs.peaks (3.85, 8.45, 118.13 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 15 + H GLN 16 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 SER 13 - H GLN 16 poor 14 81 25 68 5.2-6.1 3.0/5944=66, 1538/34=6 HA THR 19 - H GLN 16 far 0 99 0 - 7.9-8.3 HA THR 33 - H GLN 16 far 0 97 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 30 from nnoeabs.peaks (2.09, 8.45, 118.13 ppm; 3.20 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLN 16 + H GLN 16 OK 96 99 100 96 2.2-3.6 4.0=49, 3.0/815=40...(12) HB2 GLN 16 + H GLN 16 OK 95 99 100 96 2.6-3.6 4.0=49, 3.0/815=40...(13) * HB2 GLU 15 + H GLN 16 OK 93 100 100 93 2.3-2.7 1.8/31=51, 5445=49...(7) HB2 LEU 114 - H GLN 16 far 0 100 0 - 7.9-8.5 HG LEU 21 - H GLN 16 far 0 100 0 - 8.5-9.0 HB3 GLU 38 - H GLN 16 far 0 65 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 31 from nnoeabs.peaks (2.14, 8.45, 118.13 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 15 + H GLN 16 OK 99 100 100 99 2.8-3.7 5446=77, 1.8/5445=69...(5) HB VAL 115 - H GLN 16 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 32 from nnoeabs.peaks (2.37, 8.45, 118.13 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.98: * HG2 GLU 15 + H GLN 16 OK 95 100 95 100 4.4-4.9 1.8/33=69, 3.0/31=63...(6) HG3 GLN 16 + H GLN 16 OK 60 60 100 100 2.3-4.0 1.8/1958=76, 1966=60...(12) HG2 MET 11 - H GLN 16 far 0 97 0 - 5.2-11.4 HB VAL 18 - H GLN 16 far 0 97 0 - 5.4-5.7 HB3 ASN 118 - H GLN 16 far 0 92 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 33 from nnoeabs.peaks (2.25, 8.45, 118.13 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + H GLN 16 OK 100 100 100 100 4.3-4.5 5448=89, 3.0/31=70...(7) HG3 GLU 38 - H GLN 16 far 0 97 0 - 7.3-9.7 HG2 GLU 38 - H GLN 16 far 0 97 0 - 7.6-10.4 Violated in 20 structures by 0.07 A. Peak 34 from nnoeabs.peaks (8.45, 7.99, 118.31 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 16 + H THR 17 OK 99 100 100 99 2.3-2.8 1431=83, 815/39=35...(13) Violated in 0 structures by 0.00 A. Peak 35 from nnoeabs.peaks (4.03, 7.99, 118.31 ppm; 3.64 A): 3 out of 7 assignments used, quality = 1.00: * HA GLN 16 + H THR 17 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 14 + H THR 17 OK 96 97 100 99 3.0-3.5 5951=64, 5952/820=48...(13) HA SER 112 + H THR 116 OK 33 42 100 78 3.3-4.0 7974/4.3=28, 6229=25...(6) HD3 PRO 37 - H THR 17 far 0 97 0 - 7.4-9.2 HA ALA 14 - H THR 116 far 0 66 0 - 8.3-9.5 HA LYS 109 - H THR 116 far 0 53 0 - 8.4-9.1 HA SER 112 - H THR 17 far 0 68 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 36 from nnoeabs.peaks (2.08, 7.99, 118.31 ppm; 3.39 A): 2 out of 11 assignments used, quality = 1.00: HB3 GLN 16 + H THR 17 OK 96 100 100 96 3.0-4.1 4.1=56, 3.0/39=37...(13) * HB2 GLN 16 + H THR 17 OK 96 100 100 96 2.9-4.3 4.1=56, 3.0/39=37...(14) HB2 GLU 15 - H THR 17 far 0 99 0 - 4.5-4.9 HB2 LEU 114 - H THR 116 far 0 72 0 - 5.0-5.6 HG3 PRO 37 - H THR 17 far 0 60 0 - 5.7-6.8 HB2 LEU 114 - H THR 17 far 0 100 0 - 5.9-6.1 HG LEU 21 - H THR 17 far 0 100 0 - 6.3-6.7 HB2 GLN 16 - H THR 116 far 0 72 0 - 9.0-11.3 HB3 GLU 38 - H THR 17 far 0 85 0 - 9.1-11.0 HB3 GLN 16 - H THR 116 far 0 72 0 - 9.8-11.1 HG LEU 21 - H THR 116 far 0 71 0 - 9.9-11.0 Violated in 12 structures by 0.08 A. Peak 37 from nnoeabs.peaks (2.08, 7.99, 118.31 ppm; 3.39 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLN 16 + H THR 17 OK 96 100 100 96 3.0-4.1 4.1=56, 3.0/39=37...(13) HB2 GLN 16 + H THR 17 OK 96 100 100 96 2.9-4.3 4.1=56, 3.0/39=37...(14) HB2 GLU 15 - H THR 17 far 0 99 0 - 4.5-4.9 HB2 LEU 114 - H THR 116 far 0 72 0 - 5.0-5.6 HB2 LEU 114 - H THR 17 far 0 100 0 - 5.9-6.1 HG LEU 21 - H THR 17 far 0 100 0 - 6.3-6.7 HB2 GLN 16 - H THR 116 far 0 72 0 - 9.0-11.3 HB3 GLU 38 - H THR 17 far 0 83 0 - 9.1-11.0 HB3 GLN 16 - H THR 116 far 0 72 0 - 9.8-11.1 HG LEU 21 - H THR 116 far 0 72 0 - 9.9-11.0 Violated in 12 structures by 0.08 A. Peak 38 from nnoeabs.peaks (2.30, 7.99, 118.31 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 16 + H THR 17 OK 100 100 100 100 2.0-4.4 5452=81, 1.8/39=79...(13) HG2 GLN 16 - H THR 116 far 0 72 0 - 7.7-12.2 HB VAL 120 - H THR 116 far 0 70 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 39 from nnoeabs.peaks (2.40, 7.99, 118.31 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 16 + H THR 17 OK 100 100 100 100 2.4-4.4 1.8/38=76, 5453=73...(14) HG2 GLU 15 - H THR 17 far 0 60 0 - 6.0-6.8 HG2 MET 11 - H THR 17 far 0 85 0 - 7.3-13.4 HG3 GLN 16 - H THR 116 far 0 72 0 - 8.0-10.9 Violated in 4 structures by 0.00 A. Peak 42 from nnoeabs.peaks (7.99, 8.59, 122.52 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * H THR 17 + H VAL 18 OK 99 100 100 99 2.5-2.7 1432=82, 820/44=41...(12) H THR 19 + H VAL 18 OK 68 73 100 93 2.8-3.0 46=56, 48/824=35...(8) H LEU 114 - H VAL 18 far 0 78 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 43 from nnoeabs.peaks (4.23, 8.59, 122.52 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 17 + H VAL 18 OK 100 100 100 100 3.4-3.5 3.5=100 HB THR 19 - H VAL 18 far 14 93 15 - 4.8-5.3 HA SER 13 - H VAL 18 far 0 85 0 - 6.9-7.3 HA ILE 22 - H VAL 18 far 0 85 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 44 from nnoeabs.peaks (4.33, 8.59, 122.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 17 + H VAL 18 OK 100 100 100 100 2.7-3.1 5455=65, 2.1/45=60...(12) HA PHE 40 - H VAL 18 far 0 97 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 45 from nnoeabs.peaks (1.33, 8.59, 122.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 17 + H VAL 18 OK 100 100 100 100 3.4-4.1 5456=90, 2.1/44=79...(9) QG2 THR 23 - H VAL 18 far 0 96 0 - 7.1-7.7 QB ALA 43 - H VAL 18 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 46 from nnoeabs.peaks (8.59, 8.02, 113.87 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.98: * H VAL 18 + H THR 19 OK 98 100 100 98 2.8-3.0 1433=58, 824/48=56...(8) H ILE 34 - H THR 19 far 0 100 0 - 8.3-11.2 H SER 29 - H THR 19 far 0 71 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 47 from nnoeabs.peaks (3.48, 8.02, 113.87 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 18 + H THR 19 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 44 - H THR 19 far 0 87 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 48 from nnoeabs.peaks (2.36, 8.02, 113.87 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 18 + H THR 19 OK 99 100 100 99 2.0-2.3 5458=77, 2.1/50=57...(10) HG2 GLU 15 - H THR 19 far 0 97 0 - 6.6-8.4 HG2 MET 11 - H THR 19 far 0 83 0 - 9.3-16.4 HB3 ASN 118 - H THR 19 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 49 from nnoeabs.peaks (1.21, 8.02, 113.87 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + H THR 19 OK 100 100 100 100 3.4-3.7 2.1/48=80, 2.1/50=72...(11) Violated in 0 structures by 0.00 A. Peak 50 from nnoeabs.peaks (0.98, 8.02, 113.87 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + H THR 19 OK 100 100 100 100 2.9-3.2 5460=80, 2.1/48=76...(9) HB3 LEU 27 - H THR 19 far 0 78 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 51 from nnoeabs.peaks (8.02, 8.28, 125.58 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H THR 19 + H TRP 20 OK 100 100 100 100 2.6-2.8 1434=99, 829/5462=50...(8) H THR 17 - H TRP 20 far 0 73 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 52 from nnoeabs.peaks (3.84, 8.28, 125.58 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 19 + H TRP 20 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 15 - H TRP 20 far 0 99 0 - 6.5-7.1 HB2 SER 13 - H TRP 20 far 0 63 0 - 9.2-10.3 HB3 SER 29 - H TRP 20 far 0 57 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 53 from nnoeabs.peaks (4.25, 8.28, 125.58 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.99: * HB THR 19 + H TRP 20 OK 97 100 100 97 2.8-3.8 5462=69, 2.1/54=51...(9) HA THR 17 + H TRP 20 OK 79 93 100 85 3.5-4.0 5966=33, 5967/833=28...(10) Violated in 2 structures by 0.00 A. Peak 54 from nnoeabs.peaks (1.26, 8.28, 125.58 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 19 + H TRP 20 OK 100 100 100 100 2.3-4.0 4.2=80, 2.1/5462=73...(6) HG LEU 54 - H TRP 20 far 0 71 0 - 9.5-10.5 Violated in 18 structures by 0.05 A. Peak 55 from nnoeabs.peaks (8.28, 8.21, 116.61 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + H LEU 21 OK 99 100 100 99 2.5-2.8 1435=93, 833/57=39...(12) H ILE 22 + H LEU 21 OK 71 73 100 96 2.4-2.7 65=56, 4.6/843=29...(13) Violated in 0 structures by 0.00 A. Peak 56 from nnoeabs.peaks (4.60, 8.21, 116.61 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H LEU 21 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 57 from nnoeabs.peaks (3.70, 8.21, 116.61 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: * HB2 TRP 20 + H LEU 21 OK 99 100 100 99 2.6-4.1 5465=72, 1.8/58=71...(8) HD3 PRO 30 - H LEU 21 far 0 92 0 - 7.5-8.8 Violated in 7 structures by 0.05 A. Peak 58 from nnoeabs.peaks (3.22, 8.21, 116.61 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + H LEU 21 OK 100 100 100 100 2.6-4.1 5466=83, 1.8/57=80...(8) Violated in 11 structures by 0.02 A. Peak 60 from nnoeabs.peaks (7.55, 8.21, 116.61 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + H LEU 21 OK 99 99 100 99 3.9-4.4 6394/2133=61...(7) Violated in 0 structures by 0.00 A. Peak 65 from nnoeabs.peaks (8.21, 8.30, 119.46 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 21 + H ILE 22 OK 99 100 100 99 2.4-2.7 1436=58, 3.8/68=38...(13) Violated in 0 structures by 0.00 A. Peak 66 from nnoeabs.peaks (3.38, 8.30, 119.46 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + H ILE 22 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 50 - H ILE 22 far 0 99 0 - 9.4-10.3 HB3 PHE 40 - H ILE 22 far 0 63 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 67 from nnoeabs.peaks (1.93, 8.30, 119.46 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + H ILE 22 OK 97 100 100 97 2.5-3.8 1.8/68=41, 843/65=35...(15) HB ILE 22 + H ILE 22 OK 88 89 100 100 2.7-2.8 2147=66, 2.1/2154=51...(16) HB2 GLU 28 - H ILE 22 far 0 78 0 - 8.0-8.8 HB3 PRO 30 - H ILE 22 far 0 81 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 68 from nnoeabs.peaks (1.05, 8.30, 119.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + H ILE 22 OK 100 100 100 100 2.4-3.5 4.6=75, 3.8/65=58...(13) HG13 ILE 34 - H ILE 22 far 0 95 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 69 from nnoeabs.peaks (2.08, 8.30, 119.46 ppm; 4.68 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 21 + H ILE 22 OK 100 100 100 100 4.3-4.7 2.1/5477=80, 845/65=77...(12) HB2 GLN 16 - H ILE 22 far 0 100 0 - 8.7-10.3 HB3 GLN 16 - H ILE 22 far 0 100 0 - 9.2-10.7 HB2 ARG 57 - H ILE 22 far 0 97 0 - 9.5-9.8 HB2 LEU 114 - H ILE 22 far 0 100 0 - 9.8-10.4 Violated in 1 structures by 0.00 A. Peak 70 from nnoeabs.peaks (0.65, 8.30, 119.46 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + H ILE 22 OK 100 100 100 100 4.1-4.8 2.1/5477=75, 5.0=73...(14) QG2 VAL 26 + H ILE 22 OK 57 60 100 95 4.2-4.7 4.1/6541=46, 8230/65=30...(11) QD2 LEU 24 - H ILE 22 far 0 98 0 - 6.2-6.9 QD1 LEU 45 - H ILE 22 far 0 98 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 71 from nnoeabs.peaks (0.23, 8.30, 119.46 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + H ILE 22 OK 100 100 100 100 4.6-4.8 5477=100, 2134/3.6=88...(13) QD1 LEU 54 - H ILE 22 far 0 85 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 72 from nnoeabs.peaks (8.30, 8.74, 120.32 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + H THR 23 OK 100 100 100 100 2.8-3.1 1437=79, 2147/74=44...(11) H TRP 20 - H THR 23 far 0 73 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 73 from nnoeabs.peaks (4.21, 8.74, 120.32 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + H THR 23 OK 100 100 100 100 3.6-3.6 3.6=100 HA THR 17 - H THR 23 far 0 85 0 - 8.2-8.6 HA VAL 26 - H THR 23 far 0 100 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 74 from nnoeabs.peaks (1.91, 8.74, 120.32 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 22 + H THR 23 OK 100 100 100 100 2.0-2.1 5479=64, 2.1/75=63...(12) HB2 LEU 21 - H THR 23 far 0 89 0 - 5.4-6.1 HB2 GLU 28 - H THR 23 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 75 from nnoeabs.peaks (0.92, 8.74, 120.32 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 22 + H THR 23 OK 100 100 100 100 3.1-3.4 5480=72, 2.1/74=70...(13) QD2 LEU 27 - H THR 23 far 0 100 0 - 6.2-6.6 QD1 LEU 27 - H THR 23 far 0 100 0 - 7.9-8.3 QD1 LEU 41 - H THR 23 far 0 99 0 - 8.4-10.9 QD1 LEU 126 - H THR 23 far 0 90 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 76 from nnoeabs.peaks (1.85, 8.74, 120.32 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 22 + H THR 23 OK 100 100 100 100 3.7-3.9 1.8/77=75, 2.9/74=74...(10) Violated in 0 structures by 0.00 A. Peak 77 from nnoeabs.peaks (0.84, 8.74, 120.32 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + H THR 23 OK 100 100 100 100 4.5-4.7 1.8/76=79, 2159/75=76...(10) Violated in 20 structures by 0.36 A. Peak 78 from nnoeabs.peaks (0.80, 8.74, 120.32 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + H THR 23 OK 100 100 100 100 4.2-4.3 2178/75=75, 2.1/76=71...(10) Violated in 20 structures by 0.10 A. Peak 79 from nnoeabs.peaks (8.74, 8.09, 119.66 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + H LEU 24 OK 100 100 100 100 2.7-2.8 1438=100, 857/81=49...(10) Violated in 0 structures by 0.00 A. Peak 80 from nnoeabs.peaks (3.94, 8.09, 119.66 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 23 + H LEU 24 OK 100 100 100 100 3.5-3.5 3.6=100 HA2 GLY 25 + H LEU 24 OK 32 100 35 90 4.9-5.2 3.0/1439=71, 3.6/6482=43...(6) Violated in 0 structures by 0.00 A. Peak 81 from nnoeabs.peaks (4.51, 8.09, 119.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 23 + H LEU 24 OK 99 100 100 99 4.0-4.2 5485=83, 2.1/5486=65...(7) HA LEU 27 - H LEU 24 far 0 81 0 - 7.8-8.3 Violated in 20 structures by 0.47 A. Peak 82 from nnoeabs.peaks (1.32, 8.09, 119.66 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 23 + H LEU 24 OK 100 100 100 100 1.9-2.3 5486=100, 2.1/81=73...(14) QG2 THR 17 - H LEU 24 far 0 96 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 83 from nnoeabs.peaks (8.09, 7.82, 105.62 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H GLY 25 OK 100 100 100 100 2.6-2.6 1439=100, 861/85=39...(14) Violated in 0 structures by 0.00 A. Peak 84 from nnoeabs.peaks (4.10, 7.82, 105.62 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 24 + H GLY 25 OK 99 100 100 99 3.4-3.5 3.6=80, 3.0/1439=50...(14) HA3 GLY 25 + H GLY 25 OK 90 90 100 100 2.3-2.9 3.0=100 HA ARG 57 - H GLY 25 far 0 90 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 85 from nnoeabs.peaks (1.51, 7.82, 105.62 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 24 + H GLY 25 OK 100 100 100 100 3.0-3.4 4.6=75, 1.8/86=71...(12) Violated in 0 structures by 0.00 A. Peak 86 from nnoeabs.peaks (1.22, 7.82, 105.62 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + H GLY 25 OK 100 100 100 100 3.5-4.1 4.6=89, 1.8/85=84...(12) QG2 VAL 18 - H GLY 25 far 0 95 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 87 from nnoeabs.peaks (1.45, 7.82, 105.62 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + H GLY 25 OK 100 100 100 100 4.7-5.0 863/1439=74, 2.1/88=72...(9) HG3 ARG 57 + H GLY 25 OK 75 89 100 85 4.7-5.2 2198/3.6=30, 2226/88=28...(9) Violated in 18 structures by 0.05 A. Peak 88 from nnoeabs.peaks (0.66, 7.82, 105.62 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + H GLY 25 OK 100 100 100 100 4.6-4.7 2199/3.6=77, 864/1439=66...(10) QD1 LEU 21 - H GLY 25 far 0 98 0 - 6.8-7.3 QD1 LEU 45 - H GLY 25 far 0 87 0 - 9.6-11.9 Violated in 20 structures by 0.29 A. Peak 90 from nnoeabs.peaks (7.82, 7.25, 109.76 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + H VAL 26 OK 100 100 100 100 2.4-2.7 1440=100, 6540/93=41...(11) Violated in 0 structures by 0.00 A. Peak 91 from nnoeabs.peaks (3.94, 7.25, 109.76 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 25 + H VAL 26 OK 100 100 100 100 2.8-3.5 3.6=100 HA THR 23 - H VAL 26 far 0 100 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 92 from nnoeabs.peaks (4.11, 7.25, 109.76 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 25 + H VAL 26 OK 100 100 100 100 2.8-3.5 3.6=100 HA LEU 24 - H VAL 26 far 9 90 10 - 4.4-5.3 HA ARG 57 - H VAL 26 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 93 from nnoeabs.peaks (7.25, 6.76, 120.67 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 26 + H LEU 27 OK 99 100 100 99 1.8-2.2 1441=90, 2252/5497=31...(14) HE ARG 57 - H LEU 27 far 0 93 0 - 5.7-8.9 QE PHE 40 - H LEU 27 far 0 60 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 94 from nnoeabs.peaks (4.22, 6.76, 120.67 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 26 + H LEU 27 OK 98 100 100 98 3.4-3.5 3.6=75, 3.0/93=57...(9) HA ILE 22 + H LEU 27 OK 95 100 100 95 3.1-3.4 6423=56, 6489/6540=31...(12) HA THR 17 - H LEU 27 far 0 93 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 95 from nnoeabs.peaks (2.19, 6.76, 120.67 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + H LEU 27 OK 100 100 100 100 3.8-4.2 4.4=84, 2.1/5497=80...(10) HB VAL 49 - H LEU 27 far 0 99 0 - 8.6-9.9 Violated in 2 structures by 0.00 A. Peak 96 from nnoeabs.peaks (0.63, 6.76, 120.67 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 26 + H LEU 27 OK 98 100 100 98 2.0-2.6 5497=59, 2252/93=49...(16) QG1 VAL 26 + H LEU 27 OK 90 95 100 96 3.9-4.1 2.1/5497=49, 4.1=46...(11) QD1 LEU 21 - H LEU 27 far 0 60 0 - 4.5-5.3 QD1 LEU 45 - H LEU 27 far 0 83 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 97 from nnoeabs.peaks (0.61, 6.76, 120.67 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 26 + H LEU 27 OK 96 100 100 96 3.9-4.1 2.1/5497=49, 4.1=46...(11) QG2 VAL 26 + H LEU 27 OK 93 95 100 98 2.0-2.6 5497=56, 2252/93=47...(15) Violated in 0 structures by 0.00 A. Peak 98 from nnoeabs.peaks (6.76, 8.50, 124.97 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + H GLU 28 OK 100 100 100 100 4.3-4.5 1442=98, 3.0/99=87...(8) Violated in 20 structures by 0.20 A. Peak 99 from nnoeabs.peaks (4.54, 8.50, 124.97 ppm; 2.81 A): 1 out of 1 assignment used, quality = 0.96: * HA LEU 27 + H GLU 28 OK 96 100 100 96 2.2-2.3 5499=68, 2291/5503=32...(9) Violated in 0 structures by 0.00 A. Peak 100 from nnoeabs.peaks (1.40, 8.50, 124.97 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + H GLU 28 OK 100 100 100 100 3.8-4.1 3.0/99=81, 4.3=81...(9) HG2 LYS 31 - H GLU 28 far 0 68 0 - 9.6-14.1 Violated in 3 structures by 0.01 A. Peak 101 from nnoeabs.peaks (1.01, 8.50, 124.97 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 27 + H GLU 28 OK 100 100 100 100 3.8-3.9 3.0/99=78, 4.3=73...(9) QG1 VAL 18 - H GLU 28 far 0 78 0 - 5.9-6.9 Violated in 8 structures by 0.01 A. Peak 102 from nnoeabs.peaks (1.65, 8.50, 124.97 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 27 + H GLU 28 OK 100 100 100 100 2.3-3.1 2.1/5503=78, 5502=68...(10) HB3 LEU 41 - H GLU 28 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 103 from nnoeabs.peaks (0.93, 8.50, 124.97 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + H GLU 28 OK 100 100 100 100 1.9-2.4 5503=80, 2.1/102=48...(12) QD2 LEU 27 + H GLU 28 OK 59 100 60 98 3.9-4.2 2.1/5503=57, 2.1/102=48...(10) QG2 ILE 22 - H GLU 28 far 0 100 0 - 5.1-5.6 QD1 LEU 41 - H GLU 28 far 0 99 0 - 7.8-10.1 QG2 VAL 49 - H GLU 28 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 104 from nnoeabs.peaks (0.92, 8.50, 124.97 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 27 + H GLU 28 OK 100 100 100 100 1.9-2.4 5503=80, 2.1/102=48...(12) * QD2 LEU 27 + H GLU 28 OK 59 100 60 98 3.9-4.2 2.1/5503=57, 2.1/102=48...(10) QG2 ILE 22 - H GLU 28 far 0 100 0 - 5.1-5.6 QD1 LEU 41 - H GLU 28 far 0 98 0 - 7.8-10.1 QG2 VAL 49 - H GLU 28 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 105 from nnoeabs.peaks (8.50, 8.61, 118.55 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + H SER 29 OK 100 100 100 100 4.4-4.5 1443=100, 3.0/106=88...(6) H LYS 31 - H SER 29 far 0 100 0 - 5.2-7.3 Violated in 20 structures by 0.33 A. Peak 106 from nnoeabs.peaks (4.16, 8.61, 118.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 28 + H SER 29 OK 96 100 100 96 2.8-2.8 5505=77, 2306/107=32...(10) Violated in 20 structures by 0.19 A. Peak 107 from nnoeabs.peaks (1.90, 8.61, 118.55 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: * HB2 GLU 28 + H SER 29 OK 98 100 100 98 2.0-2.1 5506=62, 2306/106=61...(9) HB ILE 22 - H SER 29 far 0 100 0 - 6.9-7.5 HB3 LYS 31 - H SER 29 far 0 85 0 - 6.9-9.3 HB2 LEU 21 - H SER 29 far 0 78 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 108 from nnoeabs.peaks (1.87, 8.61, 118.55 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 28 + H SER 29 OK 99 100 100 99 3.5-3.6 5507=68, 3.0/106=63...(7) HG12 ILE 22 - H SER 29 far 0 81 0 - 6.6-7.0 HB3 LYS 31 - H SER 29 far 0 92 0 - 6.9-9.3 Violated in 20 structures by 0.23 A. Peak 109 from nnoeabs.peaks (2.23, 8.61, 118.55 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + H SER 29 OK 98 100 100 98 2.3-3.5 3.0/107=57, 3.0/108=55...(9) HG3 GLU 28 + H SER 29 OK 98 100 100 98 2.3-3.8 3.0/107=57, 3.0/108=55...(7) Violated in 0 structures by 0.00 A. Peak 110 from nnoeabs.peaks (2.23, 8.61, 118.55 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + H SER 29 OK 98 100 100 98 2.3-3.5 3.0/107=57, 3.0/108=55...(9) * HG3 GLU 28 + H SER 29 OK 98 100 100 98 2.3-3.8 3.0/107=57, 3.0/108=55...(7) Violated in 0 structures by 0.00 A. Peak 111 from nnoeabs.peaks (4.50, 8.49, 119.53 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 30 + H LYS 31 OK 97 100 100 97 2.2-3.5 3.6=92, 6581/118=36...(4) Violated in 4 structures by 0.00 A. Peak 112 from nnoeabs.peaks (2.13, 8.49, 119.53 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 30 + H LYS 31 OK 100 100 100 100 2.2-4.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 113 from nnoeabs.peaks (1.95, 8.49, 119.53 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + H LYS 31 OK 100 100 100 100 2.1-3.7 3.9=100 HB2 LEU 21 - H LYS 31 far 0 81 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 114 from nnoeabs.peaks (1.61, 8.49, 119.53 ppm; 4.45 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + H LYS 31 OK 96 100 100 96 2.4-5.0 3.8/111=67, 1.8/115=60...(5) HD2 LYS 31 + H LYS 31 OK 69 99 70 100 4.6-6.1 3.4/893=68, 3.0/896=67...(18) HD3 LYS 31 + H LYS 31 OK 64 99 65 100 4.6-5.7 3.4/893=68, 3.0/896=67...(18) HB3 LYS 32 - H LYS 31 far 7 68 10 - 5.1-6.5 HD3 LYS 32 - H LYS 31 far 5 100 5 - 4.3-7.7 HD2 LYS 32 - H LYS 31 far 0 100 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 115 from nnoeabs.peaks (1.76, 8.49, 119.53 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.55: * HG3 PRO 30 + H LYS 31 OK 43 100 50 87 3.9-5.4 2364/111=57, 5516=44...(5) HB2 LYS 32 + H LYS 31 OK 21 76 55 49 3.8-6.1 4.0/118=49 Violated in 16 structures by 0.12 A. Peak 118 from nnoeabs.peaks (8.49, 7.41, 116.61 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + H LYS 32 OK 100 100 100 100 1.8-2.7 1444=88, 2.9/119=66...(12) H GLY 2 - H LYS 32 far 0 98 0 - 8.3-32.4 Violated in 0 structures by 0.00 A. Peak 119 from nnoeabs.peaks (4.08, 7.41, 116.61 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.99: * HA LYS 31 + H LYS 32 OK 99 100 100 99 3.2-3.4 3.6=79, 3.0/120=48...(8) Violated in 15 structures by 0.04 A. Peak 120 from nnoeabs.peaks (1.73, 7.41, 116.61 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.98: * HB2 LYS 31 + H LYS 32 OK 98 100 100 98 3.1-3.7 1.8/121=61, 3.0/119=58...(6) Violated in 4 structures by 0.03 A. Peak 121 from nnoeabs.peaks (1.88, 7.41, 116.61 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 31 + H LYS 32 OK 100 100 100 100 4.0-4.4 1.8/120=86, 5519=72...(6) HB2 GLU 28 - H LYS 32 far 0 85 0 - 8.5-10.1 HB ILE 22 - H LYS 32 far 0 73 0 - 9.0-11.8 Violated in 20 structures by 0.19 A. Peak 122 from nnoeabs.peaks (1.37, 7.41, 116.61 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + H LYS 32 OK 100 100 100 100 4.5-5.0 2.9/120=88, 2399/119=86...(6) Violated in 18 structures by 0.04 A. Peak 123 from nnoeabs.peaks (1.46, 7.41, 116.61 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + H LYS 32 OK 100 100 100 100 4.1-4.9 2.9/120=88, 2400/119=83...(5) Violated in 18 structures by 0.04 A. Peak 124 from nnoeabs.peaks (1.62, 7.41, 116.61 ppm; 3.24 A): 2 out of 7 assignments used, quality = 0.91: HB3 LYS 32 + H LYS 32 OK 85 87 100 98 3.4-3.9 2505=56, 1.8/903=53...(13) HG2 PRO 30 + H LYS 32 OK 39 99 45 87 2.5-4.9 2.3/6610=55, 2.3/6611=46...(6) HD3 LYS 32 - H LYS 32 far 5 97 5 - 3.6-5.4 HD2 LYS 32 - H LYS 32 far 0 97 0 - 4.7-5.6 HB ILE 34 - H LYS 32 far 0 68 0 - 5.8-8.3 HD3 LYS 31 - H LYS 32 far 0 100 0 - 5.9-6.9 ! HD2 LYS 31 - H LYS 32 far 0 100 0 - 6.0-6.8 Violated in 16 structures by 0.21 A. Peak 125 from nnoeabs.peaks (1.62, 7.41, 116.61 ppm; 3.24 A): 2 out of 7 assignments used, quality = 0.91: HB3 LYS 32 + H LYS 32 OK 85 87 100 98 3.4-3.9 2505=56, 1.8/903=53...(13) HG2 PRO 30 + H LYS 32 OK 39 99 45 87 2.5-4.9 2.3/6610=55, 2.3/6611=46...(6) HD3 LYS 32 - H LYS 32 far 5 97 5 - 3.6-5.4 HD2 LYS 32 - H LYS 32 far 0 97 0 - 4.7-5.6 HB ILE 34 - H LYS 32 far 0 68 0 - 5.8-8.3 ! HD3 LYS 31 - H LYS 32 far 0 100 0 - 5.9-6.9 HD2 LYS 31 - H LYS 32 far 0 100 0 - 6.0-6.8 Violated in 16 structures by 0.21 A. Peak 128 from nnoeabs.peaks (7.41, 8.10, 116.36 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + H THR 33 OK 100 100 100 100 4.3-4.4 1445=94, 2.9/129=87...(10) Violated in 18 structures by 0.05 A. Peak 129 from nnoeabs.peaks (4.42, 8.10, 116.36 ppm; 2.88 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 32 + H THR 33 OK 99 100 100 99 2.6-2.8 5526=92, 3.0/130=35...(14) HA SER 29 - H THR 33 far 0 97 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 130 from nnoeabs.peaks (1.79, 8.10, 116.36 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 32 + H THR 33 OK 100 100 100 100 2.6-3.4 5527=83, 1.8/5528=67...(13) HG3 PRO 30 - H THR 33 far 0 76 0 - 5.8-7.9 HB2 PRO 37 - H THR 33 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 131 from nnoeabs.peaks (1.64, 8.10, 116.36 ppm; 3.44 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + H THR 33 OK 100 100 100 100 1.9-2.1 5528=77, 1.8/130=69...(11) HD3 LYS 32 + H THR 33 OK 42 60 75 94 3.0-5.5 3.5/130=45, 3.5/5528=42...(10) HD2 LYS 32 + H THR 33 OK 23 60 40 94 3.4-5.7 3.5/130=45, 3.5/5528=42...(10) HB ILE 34 - H THR 33 far 0 99 0 - 5.3-6.9 HG2 PRO 30 - H THR 33 far 0 68 0 - 5.7-7.5 HD2 LYS 31 - H THR 33 far 0 87 0 - 9.1-10.1 HD3 LYS 31 - H THR 33 far 0 87 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 132 from nnoeabs.peaks (1.22, 8.10, 116.36 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + H THR 33 OK 100 100 100 100 2.4-4.6 3.0/130=81, 1.8/133=77...(11) QG2 VAL 18 - H THR 33 far 0 97 0 - 8.6-10.3 Violated in 5 structures by 0.02 A. Peak 133 from nnoeabs.peaks (1.26, 8.10, 116.36 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + H THR 33 OK 100 100 100 100 3.3-4.7 3.0/130=81, 1.8/132=79...(11) QG2 THR 19 - H THR 33 far 0 100 0 - 9.0-12.0 Violated in 14 structures by 0.06 A. Peak 134 from nnoeabs.peaks (1.61, 8.10, 116.36 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.96: HD3 LYS 32 + H THR 33 OK 79 100 80 98 3.0-5.5 3.5/130=56, 3.5/5528=52...(10) HB3 LYS 32 + H THR 33 OK 60 60 100 100 1.9-2.1 1.8/130=82, 3.0/129=74...(11) * HD2 LYS 32 + H THR 33 OK 49 100 50 98 3.4-5.7 3.5/130=56, 3.5/5528=52...(10) HG2 PRO 30 - H THR 33 far 0 100 0 - 5.7-7.5 HD2 LYS 31 - H THR 33 far 0 97 0 - 9.1-10.1 HD3 LYS 31 - H THR 33 far 0 97 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 135 from nnoeabs.peaks (1.61, 8.10, 116.36 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.96: * HD3 LYS 32 + H THR 33 OK 79 100 80 98 3.0-5.5 3.5/130=56, 3.5/5528=52...(10) HB3 LYS 32 + H THR 33 OK 60 60 100 100 1.9-2.1 1.8/130=82, 3.0/129=74...(11) HD2 LYS 32 + H THR 33 OK 49 100 50 98 3.4-5.7 3.5/130=56, 3.5/5528=52...(10) HG2 PRO 30 - H THR 33 far 0 100 0 - 5.7-7.5 HD2 LYS 31 - H THR 33 far 0 97 0 - 9.1-10.1 HD3 LYS 31 - H THR 33 far 0 97 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 138 from nnoeabs.peaks (8.10, 8.59, 127.47 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H THR 33 + H ILE 34 OK 100 100 100 100 2.3-4.6 4.6=100 H GLY 39 - H ILE 34 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 139 from nnoeabs.peaks (3.86, 8.59, 127.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 0.99: * HA THR 33 + H ILE 34 OK 96 100 100 96 2.6-3.5 5535=83, 3.0/5536=36...(9) HB THR 33 + H ILE 34 OK 77 100 85 91 3.3-3.7 5536=64, 2.1/5537=43...(5) HB2 SER 35 - H ILE 34 far 5 100 5 - 3.6-6.6 HA GLU 15 - H ILE 34 far 0 97 0 - 5.7-9.2 HA THR 19 - H ILE 34 far 0 87 0 - 9.5-12.1 Violated in 3 structures by 0.04 A. Peak 140 from nnoeabs.peaks (3.86, 8.59, 127.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 0.99: HA THR 33 + H ILE 34 OK 96 100 100 96 2.6-3.5 5535=83, 3.0/5536=36...(9) * HB THR 33 + H ILE 34 OK 77 100 85 91 3.3-3.7 5536=64, 2.1/5537=43...(5) HB2 SER 35 - H ILE 34 far 5 100 5 - 3.6-6.6 HA GLU 15 - H ILE 34 far 0 96 0 - 5.7-9.2 HA THR 19 - H ILE 34 far 0 85 0 - 9.5-12.1 Violated in 3 structures by 0.04 A. Peak 141 from nnoeabs.peaks (1.05, 8.59, 127.47 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + H ILE 34 OK 97 100 100 97 2.4-3.0 5537=75, 2.1/5536=59...(6) HG13 ILE 34 + H ILE 34 OK 96 97 100 99 2.6-2.9 1.8/919=50, 2615=49...(12) Violated in 0 structures by 0.00 A. Peak 143 from nnoeabs.peaks (3.86, 7.88, 119.17 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 35 + H ASP 36 OK 100 100 100 100 2.7-4.6 4.5=100 HA GLU 15 - H ASP 36 far 0 99 0 - 6.2-8.6 HA THR 33 - H ASP 36 far 0 100 0 - 7.0-8.1 HB THR 33 - H ASP 36 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 145 from nnoeabs.peaks (4.14, 8.52, 118.38 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 37 + H GLU 38 OK 100 100 100 100 3.4-3.6 3.6=100 HA ASN 108 - H GLU 38 far 0 100 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 146 from nnoeabs.peaks (1.79, 8.52, 118.38 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 37 + H GLU 38 OK 100 100 100 100 3.2-4.1 3.9=99, 2.3/5546=64...(12) HG2 GLN 42 - H GLU 38 far 0 65 0 - 6.4-10.6 HG3 PRO 30 - H GLU 38 far 0 76 0 - 9.7-11.9 Violated in 6 structures by 0.04 A. Peak 147 from nnoeabs.peaks (2.21, 8.52, 118.38 ppm; 3.21 A): 4 out of 4 assignments used, quality = 0.99: HG2 PRO 37 + H GLU 38 OK 92 95 100 97 2.1-3.1 5546=46, 2.3/146=45...(11) HG3 GLU 38 + H GLU 38 OK 65 68 100 96 2.0-3.9 3.0/2705=49, 3.0/2711=42...(13) HG2 GLU 38 + H GLU 38 OK 61 71 90 96 2.8-4.6 3.0/2705=49, 3.0/2711=42...(13) * HB3 PRO 37 + H GLU 38 OK 34 100 35 98 3.1-4.4 3.9=54, 1.8/146=50...(12) Violated in 0 structures by 0.00 A. Peak 148 from nnoeabs.peaks (2.20, 8.52, 118.38 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + H GLU 38 OK 99 100 100 99 2.1-3.1 5546=56, 2.3/146=50...(12) HB3 PRO 37 + H GLU 38 OK 70 95 75 99 3.1-4.4 3.9=62, 1.8/146=56...(11) Violated in 0 structures by 0.00 A. Peak 149 from nnoeabs.peaks (2.05, 8.52, 118.38 ppm; 3.23 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 38 + H GLU 38 OK 95 97 100 98 2.1-3.6 1.8/2705=68, 2711=65...(11) * HG3 PRO 37 + H GLU 38 OK 78 100 80 98 3.7-4.4 1.8/5546=47, 2.3/146=46...(11) Violated in 18 structures by 0.09 A. Peak 150 from nnoeabs.peaks (3.43, 8.52, 118.38 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + H GLU 38 OK 100 100 100 100 3.8-4.0 5541=100, 1.8/151=86...(14) Violated in 0 structures by 0.00 A. Peak 151 from nnoeabs.peaks (4.04, 8.52, 118.38 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 37 + H GLU 38 OK 100 100 100 100 2.6-2.9 5542=91, 2.3/5546=68...(17) HA ALA 14 - H GLU 38 far 0 78 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 152 from nnoeabs.peaks (8.52, 8.09, 108.32 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.97: * H GLU 38 + H GLY 39 OK 97 100 100 97 2.8-2.9 1447=73, 3.0/153=42...(12) H LEU 41 - H GLY 39 far 8 81 10 - 3.8-4.2 H LEU 77 - HD22 ASN 79 far 0 57 0 - 5.4-6.9 H ARG 53 - HD22 ASN 79 far 0 41 0 - 7.8-9.4 H SER 13 - H GLY 39 far 0 83 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 153 from nnoeabs.peaks (3.76, 8.09, 108.32 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 38 + H GLY 39 OK 100 100 100 100 3.5-3.5 3.6=94, 3.0/152=62...(10) HA GLU 73 - HD22 ASN 79 far 0 53 0 - 7.0-9.6 HB2 SER 72 - HD22 ASN 79 far 0 48 0 - 7.8-10.2 HB3 SER 35 - H GLY 39 far 0 100 0 - 8.4-10.0 HB2 SER 74 - HD22 ASN 79 far 0 39 0 - 8.5-10.7 HB3 SER 74 - HD22 ASN 79 far 0 41 0 - 8.5-11.2 HB3 SER 13 - H GLY 39 far 0 99 0 - 9.4-12.9 Violated in 14 structures by 0.01 A. Peak 154 from nnoeabs.peaks (1.94, 8.09, 108.32 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 38 + H GLY 39 OK 100 100 100 100 2.6-3.3 1.8/155=79, 5549=76...(8) HB ILE 80 - HD22 ASN 79 far 0 47 0 - 7.5-8.4 HB3 GLU 69 - HD22 ASN 79 far 0 63 0 - 7.9-9.7 HB2 GLU 64 - HD22 ASN 79 far 0 62 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 155 from nnoeabs.peaks (2.06, 8.09, 108.32 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLU 38 + H GLY 39 OK 99 100 100 99 3.0-3.9 5550=70, 1.8/154=66...(7) HG3 PRO 70 - HD22 ASN 79 poor 9 47 20 - 3.3-5.8 HG3 PRO 37 - H GLY 39 far 0 97 0 - 6.1-6.7 HB3 ARG 81 - HD22 ASN 79 far 0 60 0 - 8.5-10.9 HB2 GLU 15 - H GLY 39 far 0 65 0 - 10.0-11.1 Violated in 18 structures by 0.16 A. Peak 156 from nnoeabs.peaks (2.24, 8.09, 108.32 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.94: HG3 GLU 38 + H GLY 39 OK 89 100 90 99 4.1-5.1 3.0/155=66, 3.0/154=62...(7) HB2 PRO 70 + HD22 ASN 79 OK 43 62 70 99 2.5-5.5 2.3/7272=68, 1.8/7267=46...(15) ! HG2 GLU 38 - H GLY 39 far 5 100 5 - 4.8-5.2 HB3 PRO 37 - H GLY 39 far 0 71 0 - 5.0-5.9 HB2 PRO 68 - HD22 ASN 79 far 0 61 0 - 6.6-8.3 HG3 GLU 15 - H GLY 39 far 0 97 0 - 7.5-9.6 Violated in 12 structures by 0.13 A. Peak 157 from nnoeabs.peaks (2.24, 8.09, 108.32 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.94: * HG3 GLU 38 + H GLY 39 OK 89 100 90 99 4.1-5.1 3.0/155=66, 3.0/154=62...(7) HB2 PRO 70 + HD22 ASN 79 OK 44 63 70 99 2.5-5.5 2.3/7272=68, 1.8/7267=46...(15) HG2 GLU 38 - H GLY 39 far 5 100 5 - 4.8-5.2 HB3 PRO 37 - H GLY 39 far 0 68 0 - 5.0-5.9 HB2 PRO 68 - HD22 ASN 79 far 0 61 0 - 6.6-8.3 HG3 GLU 15 - H GLY 39 far 0 97 0 - 7.5-9.6 Violated in 12 structures by 0.13 A. Peak 158 from nnoeabs.peaks (8.09, 8.49, 123.07 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H PHE 40 OK 100 100 100 100 2.3-2.5 1448=100, 1585/1449=40...(7) Violated in 0 structures by 0.00 A. Peak 159 from nnoeabs.peaks (3.60, 8.49, 123.07 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + H PHE 40 OK 100 100 100 100 2.9-3.6 3.6=100 HA LEU 111 - H PHE 40 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 160 from nnoeabs.peaks (3.81, 8.49, 123.07 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + H PHE 40 OK 100 100 100 100 2.7-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 161 from nnoeabs.peaks (8.49, 8.54, 122.77 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + H LEU 41 OK 100 100 100 100 2.4-2.8 1449=100, 937/163=36...(13) H SER 13 - H LEU 41 far 0 96 0 - 9.8-11.3 H GLU 28 - H LEU 41 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 162 from nnoeabs.peaks (4.34, 8.54, 122.77 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H LEU 41 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 17 - H LEU 41 far 0 97 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 163 from nnoeabs.peaks (2.90, 8.54, 122.77 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 40 + H LEU 41 OK 100 100 100 100 2.4-4.0 5556=86, 1.8/164=73...(7) HB3 ASN 12 - H LEU 41 far 0 97 0 - 8.6-12.0 Violated in 4 structures by 0.01 A. Peak 164 from nnoeabs.peaks (3.35, 8.54, 122.77 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + H LEU 41 OK 100 100 100 100 2.3-4.1 5557=96, 1.8/163=77...(6) Violated in 3 structures by 0.01 A. Peak 167 from nnoeabs.peaks (7.12, 8.54, 122.77 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + H LEU 41 OK 100 100 100 100 3.0-4.0 4.5=72, 2.5/163=70...(15) Violated in 0 structures by 0.00 A. Peak 168 from nnoeabs.peaks (8.54, 8.05, 119.04 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + H GLN 42 OK 100 100 100 100 2.5-3.2 1450=100, 1449/1582=43...(15) H GLU 38 - H GLN 42 far 0 81 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 169 from nnoeabs.peaks (3.64, 8.05, 119.04 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H GLN 42 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 46 - H GLN 42 far 0 99 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 170 from nnoeabs.peaks (1.98, 8.05, 119.04 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + H GLN 42 OK 100 100 100 100 2.2-4.1 4.2=80, 944/1450=58...(17) HG LEU 45 + H GLN 42 OK 28 97 30 97 4.5-6.9 8269/5565=38, ~6786=29...(15) HB2 LYS 46 - H GLN 42 far 0 92 0 - 6.4-8.2 HG LEU 114 - H GLN 42 far 0 100 0 - 7.5-8.9 Violated in 2 structures by 0.01 A. Peak 171 from nnoeabs.peaks (1.66, 8.05, 119.04 ppm; 3.15 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + H GLN 42 OK 98 100 100 98 2.0-3.9 4.2=43, 1.8/170=38...(15) HB3 GLN 42 + H GLN 42 OK 82 83 100 99 2.2-3.6 1.8/951=68, 2835=57...(18) HG3 GLN 42 - H GLN 42 poor 15 60 25 - 2.3-4.4 HG LEU 51 - H GLN 42 far 0 78 0 - 8.3-9.3 HG LEU 27 - H GLN 42 far 0 100 0 - 9.6-10.6 HB ILE 34 - H GLN 42 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 172 from nnoeabs.peaks (1.83, 8.05, 119.04 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 41 + H GLN 42 OK 100 100 100 100 3.5-4.7 2.1/5565=81, 2.1/5566=73...(12) Violated in 1 structures by 0.01 A. Peak 173 from nnoeabs.peaks (0.89, 8.05, 119.04 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.81: HB2 GLN 42 + H GLN 42 OK 63 63 100 100 2.2-3.6 1.8/2835=69, 4.0=64...(18) * QD2 LEU 41 + H GLN 42 OK 50 100 50 99 4.2-4.5 5565=58, 2806/3.6=48...(15) HG13 ILE 80 - H GLN 42 far 0 83 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 174 from nnoeabs.peaks (0.93, 8.05, 119.04 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.92: HB2 GLN 42 + H GLN 42 OK 92 92 100 100 2.2-3.6 2827=74, 1.8/2835=64...(18) ! QD1 LEU 41 - H GLN 42 far 15 100 15 - 3.8-4.7 QD2 LEU 27 - H GLN 42 far 0 98 0 - 6.3-6.9 QD1 LEU 27 - H GLN 42 far 0 99 0 - 6.9-7.8 QG2 VAL 115 - H GLN 42 far 0 99 0 - 8.7-9.9 Violated in 4 structures by 0.05 A. Peak 175 from nnoeabs.peaks (8.05, 7.50, 118.06 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + H ALA 43 OK 100 100 100 100 2.6-3.0 1451=91, 951/177=45...(15) Violated in 0 structures by 0.00 A. Peak 176 from nnoeabs.peaks (3.21, 7.50, 118.06 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H ALA 43 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 177 from nnoeabs.peaks (0.92, 7.50, 118.06 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 42 + H ALA 43 OK 100 100 100 100 3.5-4.1 1.8/178=77, 5568=66...(13) QD2 LEU 41 - H ALA 43 far 0 63 0 - 5.0-5.9 QD1 LEU 41 - H ALA 43 far 0 92 0 - 5.8-6.9 QD1 LEU 27 - H ALA 43 far 0 98 0 - 6.0-7.3 QD2 LEU 27 - H ALA 43 far 0 99 0 - 6.1-7.2 Violated in 19 structures by 0.20 A. Peak 178 from nnoeabs.peaks (1.64, 7.50, 118.06 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 42 + H ALA 43 OK 100 100 100 100 2.1-4.1 5569=75, 1.8/177=68...(16) HB3 LEU 41 - H ALA 43 far 0 83 0 - 4.4-5.9 HG LEU 101 - H ALA 43 far 0 89 0 - 7.1-8.4 HG LEU 51 - H ALA 43 far 0 100 0 - 8.6-9.6 HG LEU 27 - H ALA 43 far 0 90 0 - 9.0-10.4 Violated in 5 structures by 0.11 A. Peak 179 from nnoeabs.peaks (1.76, 7.50, 118.06 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.97: * HG2 GLN 42 + H ALA 43 OK 90 100 90 100 1.9-5.3 1.8/180=89, 2846/178=74...(12) HB2 LEU 45 + H ALA 43 OK 74 99 80 93 4.7-5.5 6032/3.6=72, 4.0/1600=45...(5) HB3 LYS 46 - H ALA 43 far 10 99 10 - 4.8-6.6 HB2 PRO 37 - H ALA 43 far 0 65 0 - 8.0-9.7 Violated in 9 structures by 0.10 A. Peak 180 from nnoeabs.peaks (1.69, 7.50, 118.06 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.94: * HG3 GLN 42 + H ALA 43 OK 94 100 95 99 1.9-4.7 2840/178=61, 3.0/177=57...(13) HB3 LEU 41 - H ALA 43 far 6 60 10 - 4.4-5.9 Violated in 11 structures by 0.22 A. Peak 183 from nnoeabs.peaks (7.50, 7.95, 112.45 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + H SER 44 OK 100 100 100 100 2.5-3.0 1452=96, 959/185=57...(12) H GLY 104 - H SER 44 far 0 81 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 184 from nnoeabs.peaks (3.92, 7.95, 112.45 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + H SER 44 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 185 from nnoeabs.peaks (1.34, 7.95, 112.45 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.99: * QB ALA 43 + H SER 44 OK 99 100 100 99 2.3-2.8 5573=89, 959/183=50...(12) HG3 LYS 46 - H SER 44 far 0 100 0 - 7.0-7.9 HG2 LYS 46 - H SER 44 far 0 100 0 - 7.5-8.3 QG2 THR 17 - H SER 44 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 186 from nnoeabs.peaks (7.95, 7.78, 117.28 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + H LEU 45 OK 100 100 100 100 2.3-2.7 1453=97, 963/189=38...(13) H ASP 47 + H LEU 45 OK 35 73 60 79 4.0-5.0 197/190=37, 1456=19...(9) Violated in 0 structures by 0.00 A. Peak 187 from nnoeabs.peaks (4.07, 7.78, 117.28 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + H LEU 45 OK 100 100 100 100 3.4-3.5 3.6=100 HA TYR 102 - H LEU 45 far 0 81 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 188 from nnoeabs.peaks (3.46, 7.78, 117.28 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.96: * HB2 SER 44 + H LEU 45 OK 96 100 100 96 2.8-4.4 4.6=79, 962/1453=67...(5) HA VAL 18 - H LEU 45 far 0 76 0 - 8.5-9.6 Violated in 3 structures by 0.01 A. Peak 189 from nnoeabs.peaks (3.50, 7.78, 117.28 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.96: * HB3 SER 44 + H LEU 45 OK 96 100 100 96 2.6-4.1 4.6=72, 963/1453=65...(6) HA VAL 18 - H LEU 45 far 0 87 0 - 8.5-9.6 Violated in 3 structures by 0.00 A. Peak 190 from nnoeabs.peaks (7.78, 6.90, 121.36 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 45 + H LYS 46 OK 99 100 100 99 2.0-2.6 1454=91, 967/193=29...(14) H GLY 48 - H LYS 46 far 0 89 0 - 4.0-4.9 Violated in 0 structures by 0.00 A. Peak 191 from nnoeabs.peaks (4.59, 6.90, 121.36 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + H LYS 46 OK 100 100 100 100 3.4-3.5 3.6=100 HA ASP 47 - H LYS 46 far 0 93 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 192 from nnoeabs.peaks (1.75, 6.90, 121.36 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 46 + H LYS 46 OK 100 100 100 100 2.2-3.1 2939=77, 1.8/194=71...(23) * HB2 LEU 45 + H LYS 46 OK 96 100 100 96 2.7-3.1 1.8/193=48, 4.3=41...(11) HG2 GLN 42 - H LYS 46 far 10 99 10 - 3.6-6.8 Violated in 0 structures by 0.00 A. Peak 193 from nnoeabs.peaks (1.45, 6.90, 121.36 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + H LYS 46 OK 100 100 100 100 3.3-4.1 4.3=78, 967/190=57...(10) HD2 LYS 46 - H LYS 46 far 0 99 0 - 4.9-5.4 HB3 LEU 101 - H LYS 46 far 0 97 0 - 6.3-7.1 QB ALA 98 - H LYS 46 far 0 65 0 - 8.1-9.1 QB ALA 14 - H LYS 46 far 0 92 0 - 9.6-10.9 Violated in 8 structures by 0.05 A. Peak 194 from nnoeabs.peaks (1.97, 6.90, 121.36 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.67: HB2 LYS 46 + H LYS 46 OK 67 68 100 98 2.1-3.0 1.8/2939=58, 2929=51...(21) ! HG LEU 45 - H LYS 46 far 0 100 0 - 4.2-5.2 HB2 LEU 41 - H LYS 46 far 0 97 0 - 6.7-7.7 HG LEU 114 - H LYS 46 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 195 from nnoeabs.peaks (0.55, 6.90, 121.36 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + H LYS 46 OK 100 100 100 100 4.7-4.9 2.1/5582=75, 969/190=74...(10) QG1 VAL 50 - H LYS 46 far 0 96 0 - 6.4-7.4 QD2 LEU 77 - H LYS 46 far 0 87 0 - 7.3-8.8 Violated in 20 structures by 0.25 A. Peak 196 from nnoeabs.peaks (0.65, 6.90, 121.36 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + H LYS 46 OK 100 100 100 100 4.1-4.7 5582=100, 2.1/195=77...(8) QD1 LEU 51 + H LYS 46 OK 55 76 100 72 4.7-5.5 7707/7721=28...(5) QD1 LEU 21 - H LYS 46 far 0 98 0 - 7.0-7.8 QG2 VAL 26 - H LYS 46 far 0 83 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 197 from nnoeabs.peaks (6.90, 7.92, 110.25 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.96: * H LYS 46 + H ASP 47 OK 96 100 100 96 2.8-3.1 1455=53, 2939/200=47...(12) QE TYR 102 - H ASP 47 far 0 63 0 - 5.0-7.0 Violated in 0 structures by 0.00 A. Peak 198 from nnoeabs.peaks (3.64, 7.92, 110.25 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 46 + H ASP 47 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 41 - H ASP 47 far 0 99 0 - 7.9-9.0 HD2 PRO 70 - H ASP 47 far 0 68 0 - 7.9-9.2 HA ILE 80 - H ASP 47 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 199 from nnoeabs.peaks (2.00, 7.92, 110.25 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + H ASP 47 OK 100 100 100 100 2.1-4.0 1.8/200=85, 4.4=72...(12) HG LEU 45 - H ASP 47 far 0 68 0 - 6.1-6.8 HB2 LEU 41 - H ASP 47 far 0 92 0 - 9.0-10.2 HB2 ARG 71 - H ASP 47 far 0 73 0 - 9.7-14.5 Violated in 5 structures by 0.01 A. Peak 200 from nnoeabs.peaks (1.75, 7.92, 110.25 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.98: * HB3 LYS 46 + H ASP 47 OK 98 100 100 98 2.1-3.6 5585=69, 1.8/199=62...(11) HB2 LEU 45 - H ASP 47 far 0 100 0 - 5.0-5.7 HG2 GLN 42 - H ASP 47 far 0 99 0 - 6.1-9.4 HG2 ARG 71 - H ASP 47 far 0 99 0 - 9.4-15.1 HB2 GLU 75 - H ASP 47 far 0 73 0 - 9.7-11.4 HB VAL 66 - H ASP 47 far 0 100 0 - 10.0-14.1 Violated in 2 structures by 0.00 A. Peak 201 from nnoeabs.peaks (1.33, 7.92, 110.25 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 46 + H ASP 47 OK 99 100 100 99 3.3-4.6 2.9/200=70, 2.9/199=62...(9) HG3 LYS 46 + H ASP 47 OK 55 100 55 99 4.4-5.2 2.9/200=70, 2.9/199=62...(9) QB ALA 43 - H ASP 47 far 0 100 0 - 5.2-6.3 Violated in 7 structures by 0.03 A. Peak 202 from nnoeabs.peaks (1.33, 7.92, 110.25 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + H ASP 47 OK 99 100 100 99 3.3-4.6 2.9/200=70, 2.9/199=62...(9) * HG3 LYS 46 + H ASP 47 OK 55 100 55 99 4.4-5.2 2.9/200=70, 2.9/199=62...(9) QB ALA 43 - H ASP 47 far 0 100 0 - 5.2-6.3 Violated in 7 structures by 0.03 A. Peak 203 from nnoeabs.peaks (1.46, 7.92, 110.25 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.93: HB3 LEU 45 + H ASP 47 OK 78 99 85 92 5.1-6.1 977/197=75, 3.0/982=32...(5) * HD2 LYS 46 + H ASP 47 OK 70 100 70 100 4.2-6.3 3.5/200=81, 3.5/199=75...(8) HB3 LEU 101 - H ASP 47 far 0 85 0 - 7.6-8.5 HB3 GLU 75 - H ASP 47 far 0 99 0 - 9.6-11.6 Violated in 7 structures by 0.05 A. Peak 204 from nnoeabs.peaks (1.53, 7.92, 110.25 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + H ASP 47 OK 100 100 100 100 2.5-5.3 3.5/200=88, 3.5/199=83...(8) Violated in 2 structures by 0.01 A. Peak 207 from nnoeabs.peaks (7.92, 7.77, 103.67 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.97: * H ASP 47 + H GLY 48 OK 97 100 100 97 2.6-3.0 1456=71, 983/209=42...(11) H SER 44 - H GLY 48 far 0 73 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 208 from nnoeabs.peaks (4.58, 7.77, 103.67 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 47 + H GLY 48 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 45 + H GLY 48 OK 67 93 100 72 3.1-3.6 2877=31, 982/207=24...(8) HA GLU 69 - H GLY 48 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 209 from nnoeabs.peaks (3.54, 7.77, 103.67 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.96: * HB2 ASP 47 + H GLY 48 OK 96 100 100 96 2.0-4.1 4.2=88, 983/207=57...(5) HA LEU 51 - H GLY 48 far 0 85 0 - 5.9-6.4 HB2 PHE 83 - H GLY 48 far 0 68 0 - 7.9-8.9 Violated in 1 structures by 0.00 A. Peak 211 from nnoeabs.peaks (7.77, 8.25, 122.68 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 48 + H VAL 49 OK 100 100 100 100 2.4-3.0 1457=100, 207/6894=47...(8) H LEU 45 - H VAL 49 far 0 89 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 212 from nnoeabs.peaks (3.58, 8.25, 122.68 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + H VAL 49 OK 100 100 100 100 2.8-3.5 3.6=100 HD2 PRO 70 - H VAL 49 poor 18 60 35 86 5.1-6.0 8495/991=57, 7262/992=48...(4) HA LEU 51 - H VAL 49 far 0 78 0 - 6.5-6.9 HA GLU 75 - H VAL 49 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 213 from nnoeabs.peaks (4.25, 8.25, 122.68 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 48 + H VAL 49 OK 100 100 100 100 3.0-3.5 3.6=100 HA CYS 52 - H VAL 49 far 0 68 0 - 7.5-7.9 HA VAL 26 - H VAL 49 far 0 65 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 214 from nnoeabs.peaks (8.25, 8.85, 119.41 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 49 + H VAL 50 OK 100 100 100 100 2.8-3.0 1458=100, 992/218=67...(6) H GLU 69 - H VAL 50 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 215 from nnoeabs.peaks (3.26, 8.85, 119.41 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + H VAL 50 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 216 from nnoeabs.peaks (2.19, 8.85, 119.41 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + H VAL 50 OK 100 100 100 100 2.0-2.2 5598=84, 2.1/218=71...(8) HB VAL 26 - H VAL 50 far 0 99 0 - 5.2-6.1 HG12 ILE 80 - H VAL 50 far 0 73 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 217 from nnoeabs.peaks (0.88, 8.85, 119.41 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 49 + H VAL 50 OK 100 100 100 100 2.9-3.4 5599=74, 2.1/216=70...(8) HG13 ILE 80 - H VAL 50 far 0 95 0 - 7.1-8.3 QD2 LEU 41 - H VAL 50 far 0 99 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 218 from nnoeabs.peaks (0.92, 8.85, 119.41 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 49 + H VAL 50 OK 100 100 100 100 3.4-3.7 4.3=70, 2.1/216=68...(9) QD1 LEU 27 - H VAL 50 far 0 99 0 - 5.1-6.3 QD2 LEU 27 - H VAL 50 far 0 100 0 - 6.6-7.7 QD1 LEU 41 - H VAL 50 far 0 96 0 - 8.2-11.3 QD1 ILE 63 - H VAL 50 far 0 81 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 219 from nnoeabs.peaks (8.85, 8.42, 117.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H LEU 51 OK 100 100 100 100 2.7-2.9 1459=96, 997/4.3=56...(6) Violated in 0 structures by 0.00 A. Peak 220 from nnoeabs.peaks (3.39, 8.42, 117.45 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H LEU 51 OK 100 100 100 100 3.4-3.5 3.6=100 HA LEU 21 - H LEU 51 far 0 99 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 221 from nnoeabs.peaks (1.88, 8.42, 117.45 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.97: * HB VAL 50 + H LEU 51 OK 97 100 100 97 2.6-3.1 4.5=79, 995/219=50...(6) HG LEU 84 - H LEU 51 far 0 100 0 - 9.1-9.8 HG LEU 55 - H LEU 51 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 222 from nnoeabs.peaks (0.57, 8.42, 117.45 ppm; 3.60 A): 2 out of 3 assignments used, quality = 0.97: * QG1 VAL 50 + H LEU 51 OK 93 100 100 93 3.4-3.9 4.3=59, 2.1/221=54...(5) QD2 LEU 45 + H LEU 51 OK 61 96 85 75 3.2-5.7 6842/1003=26, 5603=24...(9) QD2 LEU 77 - H LEU 51 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 223 from nnoeabs.peaks (1.13, 8.42, 117.45 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + H LEU 51 OK 100 100 100 100 3.7-4.0 4.3=100 HB3 LEU 54 - H LEU 51 far 0 81 0 - 5.3-6.9 QD2 LEU 117 - H LEU 51 far 0 100 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 224 from nnoeabs.peaks (8.42, 7.57, 116.46 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + H CYS 52 OK 100 100 100 100 2.7-3.0 1460=98, 3.9/226=41...(10) H GLU 82 - H CYS 52 far 0 73 0 - 6.7-7.6 H ILE 63 - H CYS 52 far 0 92 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 225 from nnoeabs.peaks (3.56, 7.57, 116.46 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H CYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 48 + H CYS 52 OK 51 78 85 77 4.5-5.6 6886/230=29, 999/224=21...(8) HB2 ASP 47 - H CYS 52 far 0 85 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 226 from nnoeabs.peaks (1.42, 7.57, 116.46 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + H CYS 52 OK 100 100 100 100 2.5-3.1 4.6=82, 1.8/227=71...(8) QB ALA 98 - H CYS 52 far 0 100 0 - 8.5-9.8 HD3 LYS 65 - H CYS 52 far 0 76 0 - 9.1-12.1 HD2 LYS 65 - H CYS 52 far 0 76 0 - 9.1-11.6 HB2 LEU 27 - H CYS 52 far 0 76 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 227 from nnoeabs.peaks (0.45, 7.57, 116.46 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + H CYS 52 OK 100 100 100 100 2.7-3.4 4.6=98, 1.8/226=85...(7) Violated in 0 structures by 0.00 A. Peak 228 from nnoeabs.peaks (1.63, 7.57, 116.46 ppm; 5.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 51 + H CYS 52 OK 100 100 100 100 4.7-5.0 2.1/230=84, 2.1/5609=84...(7) HG2 ARG 53 + H CYS 52 OK 53 73 80 91 3.5-6.7 5.0/1461=66...(6) HG LEU 101 - H CYS 52 far 0 92 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 229 from nnoeabs.peaks (0.16, 7.57, 116.46 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + H CYS 52 OK 100 100 100 100 4.3-4.7 5609=100, 3096/3.6=89...(7) QG1 VAL 110 - H CYS 52 far 0 83 0 - 7.7-8.6 QD2 LEU 84 - H CYS 52 far 0 83 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 230 from nnoeabs.peaks (0.62, 7.57, 116.46 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + H CYS 52 OK 100 100 100 100 4.2-4.8 5610=93, 2.1/5609=75...(8) QG1 VAL 26 - H CYS 52 far 0 97 0 - 5.9-6.5 QG2 VAL 26 - H CYS 52 far 0 100 0 - 6.2-6.9 QD1 LEU 45 - H CYS 52 far 0 76 0 - 6.4-8.3 Violated in 1 structures by 0.00 A. Peak 231 from nnoeabs.peaks (7.57, 8.54, 120.08 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + H ARG 53 OK 100 100 100 100 2.3-2.8 1461=100, 1008/4.4=37...(11) H ARG 57 - H ARG 53 far 0 78 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 232 from nnoeabs.peaks (4.22, 8.54, 120.08 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 52 + H ARG 53 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 66 - H ARG 53 far 0 99 0 - 5.5-8.6 HA VAL 26 - H ARG 53 far 0 100 0 - 5.8-6.5 HA3 GLY 48 - H ARG 53 far 0 68 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 233 from nnoeabs.peaks (2.45, 8.54, 120.08 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + H ARG 53 OK 100 100 100 100 2.7-4.2 4.4=92, 1007/1461=62...(9) HB3 CYS 87 - H ARG 53 far 0 90 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 234 from nnoeabs.peaks (3.12, 8.54, 120.08 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HB3 CYS 52 + H ARG 53 OK 99 100 100 99 2.5-4.0 4.4=69, 1.8/233=65...(13) HD3 ARG 53 + H ARG 53 OK 81 81 100 100 2.0-4.7 3.0/1014=63, 3.0/1013=58...(20) HD3 ARG 57 - H ARG 53 far 0 99 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 235 from nnoeabs.peaks (8.54, 8.94, 121.12 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + H LEU 54 OK 100 100 100 100 2.6-2.9 1462=100, 1012/5616=39...(13) Violated in 0 structures by 0.00 A. Peak 236 from nnoeabs.peaks (3.89, 8.94, 121.12 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 53 + H LEU 54 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 ASN 79 - H LEU 54 far 0 100 0 - 8.2-9.7 HB THR 62 - H LEU 54 far 0 65 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 237 from nnoeabs.peaks (1.74, 8.94, 121.12 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 53 + H LEU 54 OK 100 100 100 100 2.6-4.0 4.4=86, 1.8/5616=74...(12) HB3 LEU 55 - H LEU 54 far 0 73 0 - 5.6-5.9 HB VAL 66 - H LEU 54 far 0 99 0 - 6.4-9.5 HG LEU 117 - H LEU 54 far 0 81 0 - 7.6-8.4 HB2 LEU 45 - H LEU 54 far 0 96 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 238 from nnoeabs.peaks (2.02, 8.94, 121.12 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 53 + H LEU 54 OK 100 100 100 100 2.2-3.3 5616=81, 1.8/237=70...(11) HB2 LEU 55 + H LEU 54 OK 56 78 100 71 4.6-4.9 4.0/243=51, 4.2/1634=30...(4) HB2 GLU 56 - H LEU 54 far 8 85 10 - 4.7-6.6 Violated in 0 structures by 0.00 A. Peak 239 from nnoeabs.peaks (1.61, 8.94, 121.12 ppm; 5.38 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + H LEU 54 OK 100 100 100 100 3.8-5.1 5617=100, 1.8/5618=92...(10) HG LEU 51 - H LEU 54 poor 19 73 30 87 6.1-6.6 3.7/1625=80...(3) HG12 ILE 63 - H LEU 54 far 15 99 15 - 6.1-8.2 HB2 LEU 59 - H LEU 54 far 0 93 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 240 from nnoeabs.peaks (1.83, 8.94, 121.12 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + H LEU 54 OK 100 100 100 100 3.8-5.0 5618=91, 1014/1462=77...(8) HB3 ARG 57 + H LEU 54 OK 39 92 45 94 4.6-7.4 6076/3.0=52, ~6073=51...(7) HG13 ILE 63 - H LEU 54 far 0 99 0 - 6.1-7.6 HB2 PRO 60 - H LEU 54 far 0 73 0 - 9.5-11.4 Violated in 5 structures by 0.03 A. Peak 243 from nnoeabs.peaks (8.94, 8.12, 118.27 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H LEU 55 OK 100 100 100 100 2.7-3.0 1463=78, 1019/245=46...(15) Violated in 0 structures by 0.00 A. Peak 244 from nnoeabs.peaks (3.75, 8.12, 118.27 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 54 + H LEU 55 OK 100 100 100 100 3.5-3.6 3.6=100 HA CYS 87 - H LEU 55 far 0 97 0 - 7.5-8.2 HA3 GLY 86 - H LEU 55 far 0 68 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 245 from nnoeabs.peaks (2.33, 8.12, 118.27 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.99: * HB2 LEU 54 + H LEU 55 OK 99 100 100 99 2.4-2.9 5622=50, 1019/243=48...(15) HG3 GLU 56 - H LEU 55 far 0 92 0 - 5.4-6.5 HB3 GLU 82 - H LEU 55 far 0 98 0 - 6.9-9.4 HB2 GLU 82 - H LEU 55 far 0 98 0 - 7.6-10.7 HB3 PRO 60 - H LEU 55 far 0 97 0 - 8.5-10.9 HB3 ASN 118 - H LEU 55 far 0 78 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 246 from nnoeabs.peaks (1.15, 8.12, 118.27 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + H LEU 55 OK 100 100 100 100 3.8-4.1 1.8/245=80, 4.6=55...(13) QD2 LEU 117 + H LEU 55 OK 72 81 100 90 3.0-3.8 8012/249=39, 7009/3.0=24...(12) QG2 VAL 50 - H LEU 55 far 0 81 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 247 from nnoeabs.peaks (1.28, 8.12, 118.27 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + H LEU 55 OK 100 100 100 100 2.5-3.3 2.1/249=70, 3.0/245=68...(10) QG2 ILE 80 - H LEU 55 far 0 92 0 - 8.2-9.0 QD1 ILE 80 - H LEU 55 far 0 93 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 248 from nnoeabs.peaks (0.21, 8.12, 118.27 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + H LEU 55 OK 100 100 100 100 3.8-4.3 5625=85, 2.1/247=77...(15) QD2 LEU 21 - H LEU 55 poor 17 85 20 - 5.1-5.6 Violated in 2 structures by 0.00 A. Peak 249 from nnoeabs.peaks (0.71, 8.12, 118.27 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + H LEU 55 OK 100 100 100 100 3.7-4.1 5626=74, 2.1/247=72...(13) QD1 LEU 114 - H LEU 55 far 0 89 0 - 7.3-7.9 QG1 VAL 66 - H LEU 55 far 0 97 0 - 7.4-8.6 Violated in 4 structures by 0.00 A. Peak 250 from nnoeabs.peaks (8.12, 7.62, 116.71 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H GLU 56 OK 100 100 100 100 2.4-2.8 1464=66, 1026/252=55...(13) Violated in 0 structures by 0.00 A. Peak 251 from nnoeabs.peaks (4.06, 7.62, 116.71 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + H GLU 56 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 252 from nnoeabs.peaks (2.00, 7.62, 116.71 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.94: * HB2 LEU 55 + H GLU 56 OK 94 100 100 94 2.8-3.2 4.2=58, 1026/250=42...(12) HB3 ARG 53 - H GLU 56 far 0 78 0 - 4.9-5.6 HG2 PRO 60 - H GLU 56 far 0 99 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 253 from nnoeabs.peaks (1.72, 7.62, 116.71 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + H GLU 56 OK 100 100 100 100 4.1-4.3 4.2=100 HB2 ARG 53 + H GLU 56 OK 24 73 40 82 4.8-5.5 3.0/1635=60, 4.4/1634=34...(4) Violated in 0 structures by 0.00 A. Peak 254 from nnoeabs.peaks (1.88, 7.62, 116.71 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 55 + H GLU 56 OK 100 100 100 100 2.9-3.8 3.0/252=74, 4.8=66...(12) HB2 LEU 58 - H GLU 56 far 0 96 0 - 5.9-7.7 HB VAL 50 - H GLU 56 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 255 from nnoeabs.peaks (0.94, 7.62, 116.71 ppm; 4.20 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 55 + H GLU 56 OK 100 100 100 100 3.9-4.4 2.1/254=72, 3.1/252=72...(15) QD1 ILE 63 + H GLU 56 OK 99 99 100 100 3.7-4.9 8309/252=64, 2.1/7021=58...(14) QD1 LEU 117 - H GLU 56 far 0 68 0 - 5.2-6.3 QG2 VAL 49 - H GLU 56 far 0 92 0 - 9.4-10.2 QD1 LEU 126 - H GLU 56 far 0 65 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 256 from nnoeabs.peaks (0.85, 7.62, 116.71 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 55 + H GLU 56 OK 100 100 100 100 4.1-4.7 4.8=100 QD1 LEU 59 - H GLU 56 far 0 99 0 - 6.0-7.7 QD2 LEU 114 - H GLU 56 far 0 100 0 - 7.9-8.3 QD2 LEU 126 - H GLU 56 far 0 73 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 257 from nnoeabs.peaks (7.62, 7.59, 117.24 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H ARG 57 + H ARG 57 OK 63 63 - 100 Reference assignment not found: H GLU 56 - H ARG 57 Peak 258 from nnoeabs.peaks (4.17, 7.59, 117.24 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H ARG 57 OK 100 100 100 100 3.5-3.5 3.6=100 HA PHE 83 - H ARG 57 far 0 81 0 - 8.1-9.5 HA3 GLY 61 - H ARG 57 far 0 71 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 259 from nnoeabs.peaks (2.04, 7.59, 117.24 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.94: * HB2 GLU 56 + H ARG 57 OK 94 100 100 94 2.9-3.5 5634=48, 1.8/260=41...(11) HB3 ARG 53 - H ARG 57 far 0 85 0 - 4.7-5.7 HG3 PRO 60 - H ARG 57 far 0 99 0 - 6.3-6.9 HB ILE 63 - H ARG 57 far 0 73 0 - 7.0-8.4 Violated in 2 structures by 0.00 A. Peak 260 from nnoeabs.peaks (1.79, 7.59, 117.24 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLU 56 + H ARG 57 OK 94 100 100 94 2.9-3.5 1.8/259=65, 5635=40...(10) HB3 ARG 57 + H ARG 57 OK 82 83 100 100 2.1-3.6 1.8/1039=71, 3.7=66...(17) HB2 PRO 60 - H ARG 57 far 0 97 0 - 5.2-7.2 HG13 ILE 63 - H ARG 57 far 0 63 0 - 5.5-6.6 HB2 LEU 117 - H ARG 57 far 0 85 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 261 from nnoeabs.peaks (2.25, 7.59, 117.24 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + H ARG 57 OK 100 100 100 100 4.8-5.0 3.0/259=91, 5636=61...(8) HB3 LEU 117 - H ARG 57 far 0 95 0 - 9.1-10.1 HB2 CYS 87 - H ARG 57 far 0 76 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 262 from nnoeabs.peaks (2.31, 7.59, 117.24 ppm; 4.88 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLU 56 + H ARG 57 OK 100 100 100 100 4.9-5.3 3.0/259=89, 1.8/261=77...(9) HB2 LEU 54 + H ARG 57 OK 85 92 95 97 5.4-5.8 3.0/1639=76, 3.1/6976=65...(5) HB3 PRO 60 + H ARG 57 OK 30 100 50 59 5.2-7.4 3266/3.6=23, 3.0/1043=22...(6) HB3 GLU 82 - H ARG 57 far 0 73 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 263 from nnoeabs.peaks (7.59, 7.72, 117.75 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + H LEU 58 OK 100 100 100 100 2.6-2.9 1466=100, 1039/265=45...(11) H GLU 56 + H LEU 58 OK 35 63 80 70 4.1-4.5 3.6/8573=37, 4.6/1466=32...(6) H CYS 52 - H LEU 58 far 0 78 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 264 from nnoeabs.peaks (4.11, 7.72, 117.75 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 57 + H LEU 58 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 24 - H LEU 58 far 0 90 0 - 7.0-7.8 HA3 GLY 25 - H LEU 58 far 0 100 0 - 9.4-11.0 HA ILE 63 - H LEU 58 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 265 from nnoeabs.peaks (2.07, 7.72, 117.75 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + H LEU 58 OK 100 100 100 100 2.5-2.7 1.8/266=77, 4.2=70...(9) HG3 PRO 60 - H LEU 58 far 0 68 0 - 5.7-6.3 HB ILE 63 - H LEU 58 far 0 99 0 - 8.3-9.6 HG LEU 21 - H LEU 58 far 0 97 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 266 from nnoeabs.peaks (1.81, 7.72, 117.75 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.98: * HB3 ARG 57 + H LEU 58 OK 98 100 100 98 3.4-3.7 1.8/265=69, 4.2=63...(9) HB3 GLU 56 - H LEU 58 far 0 83 0 - 5.2-5.7 HB2 PRO 60 - H LEU 58 far 0 98 0 - 5.7-7.4 HG13 ILE 63 - H LEU 58 far 0 99 0 - 6.9-8.0 HG3 ARG 53 - H LEU 58 far 0 92 0 - 8.7-10.2 Violated in 17 structures by 0.05 A. Peak 267 from nnoeabs.peaks (1.58, 7.72, 117.75 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 57 + H LEU 58 OK 99 100 100 99 4.1-4.5 3.0/266=76, 3.0/265=74...(8) HG12 ILE 63 - H LEU 58 far 0 78 0 - 6.7-8.1 HB3 LEU 126 - H LEU 58 far 0 76 0 - 8.0-12.5 HG LEU 126 - H LEU 58 far 0 92 0 - 8.2-11.4 HB2 LEU 126 - H LEU 58 far 0 78 0 - 9.4-13.0 HG12 ILE 124 - H LEU 58 far 0 63 0 - 10.0-11.4 Violated in 18 structures by 0.08 A. Peak 268 from nnoeabs.peaks (1.47, 7.72, 117.75 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.83: HB3 LEU 58 + H LEU 58 OK 83 83 100 100 2.9-3.7 3.9=90, 1.8/1047=84...(13) ! HG3 ARG 57 - H LEU 58 far 0 100 0 - 4.8-5.1 HG LEU 24 - H LEU 58 far 0 89 0 - 6.8-7.4 HG LEU 91 - H LEU 58 far 0 78 0 - 8.1-9.1 QB ALA 89 - H LEU 58 far 0 65 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 271 from nnoeabs.peaks (7.72, 8.67, 119.71 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 58 + H LEU 59 OK 99 100 100 99 2.2-2.4 1467=87, 1049/275=37...(11) H LEU 91 - H LEU 59 far 0 73 0 - 8.1-9.3 H SER 90 - H LEU 59 far 0 100 0 - 8.4-9.4 H ASN 118 - H LEU 59 far 0 93 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 272 from nnoeabs.peaks (4.25, 8.67, 119.71 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 58 + H LEU 59 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 273 from nnoeabs.peaks (1.87, 8.67, 119.71 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 58 + H LEU 59 OK 99 100 100 99 2.5-4.1 1.8/274=66, 1047/271=54...(12) HG LEU 55 + H LEU 59 OK 49 96 60 85 3.9-4.9 2.1/8499=30, 4.3/7071=29...(8) Violated in 1 structures by 0.01 A. Peak 274 from nnoeabs.peaks (1.49, 8.67, 119.71 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 58 + H LEU 59 OK 99 100 100 99 2.9-4.0 5647=60, 1.8/5646=58...(7) HG LEU 91 - H LEU 59 far 0 100 0 - 6.5-8.0 HG3 ARG 57 - H LEU 59 far 0 83 0 - 6.9-7.3 HB2 LEU 24 - H LEU 59 far 0 85 0 - 9.4-10.2 Violated in 19 structures by 0.20 A. Peak 275 from nnoeabs.peaks (1.93, 8.67, 119.71 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: * HG LEU 58 + H LEU 59 OK 99 100 100 99 3.6-3.9 1049/271=64, 3.0/274=59...(7) Violated in 14 structures by 0.04 A. Peak 276 from nnoeabs.peaks (0.99, 8.67, 119.71 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 58 + H LEU 59 OK 98 99 100 99 4.0-4.5 2.1/275=67, 3.1/274=55...(9) * QD2 LEU 58 + H LEU 59 OK 50 100 50 100 4.3-4.7 2.1/275=67, 3376/3.6=60...(9) Violated in 20 structures by 0.14 A. Peak 277 from nnoeabs.peaks (1.00, 8.67, 119.71 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + H LEU 59 OK 99 100 100 99 4.0-4.5 2.1/275=67, 3.1/274=55...(9) QD2 LEU 58 + H LEU 59 OK 49 99 50 100 4.3-4.7 2.1/275=67, 3376/3.6=59...(9) QG1 VAL 120 - H LEU 59 far 0 60 0 - 9.1-10.4 Violated in 20 structures by 0.14 A. Peak 278 from nnoeabs.peaks (4.47, 10.09, 113.12 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.87: * HA PRO 60 + H GLY 61 OK 87 100 100 87 2.2-3.4 3.5=67, 7100/285=28...(6) HA SER 90 - H GLY 61 far 0 100 0 - 9.3-12.8 Violated in 2 structures by 0.03 A. Peak 279 from nnoeabs.peaks (1.80, 10.09, 113.12 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 60 + H GLY 61 OK 100 100 100 100 3.7-4.4 4.2=100 HG13 ILE 63 + H GLY 61 OK 22 89 35 70 4.2-6.5 1071/7121=36, 3.0/282=26...(6) HB3 GLU 56 - H GLY 61 far 10 97 10 - 4.9-7.5 HG3 ARG 53 - H GLY 61 far 0 73 0 - 8.4-13.2 HB3 ARG 57 - H GLY 61 far 0 98 0 - 8.8-9.6 Violated in 2 structures by 0.01 A. Peak 280 from nnoeabs.peaks (2.32, 10.09, 113.12 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 60 + H GLY 61 OK 99 100 100 99 3.8-4.2 4.2=91, 2.3/278=87...(5) HG3 GLU 56 + H GLY 61 OK 66 100 80 82 4.1-7.0 4.0/8301=39...(7) HB3 GLU 82 - H GLY 61 far 0 83 0 - 8.6-13.1 HB2 GLU 82 - H GLY 61 far 0 83 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 282 from nnoeabs.peaks (2.05, 10.09, 113.12 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.86: HB2 GLU 56 + H GLY 61 OK 66 99 80 83 4.1-7.2 3.0/8301=62, 3.0/280=30...(5) HB ILE 63 + H GLY 61 OK 57 87 90 74 4.1-6.2 4.0/7121=53, 7098/285=24...(5) ! HG3 PRO 60 - H GLY 61 far 10 100 10 - 4.4-5.8 HG2 GLU 64 - H GLY 61 far 0 68 0 - 8.8-10.9 HB2 ARG 57 - H GLY 61 far 0 68 0 - 9.0-9.4 HB3 ARG 53 - H GLY 61 far 0 71 0 - 9.4-12.4 Violated in 2 structures by 0.10 A. Peak 285 from nnoeabs.peaks (10.09, 8.33, 116.84 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 61 + H THR 62 OK 99 100 100 99 1.9-2.5 1468=94, 278/7100=43...(8) Violated in 0 structures by 0.00 A. Peak 286 from nnoeabs.peaks (3.79, 8.33, 116.84 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 61 + H THR 62 OK 100 100 100 100 3.0-3.3 3.6=100 HB2 SER 90 - H THR 62 far 0 100 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 287 from nnoeabs.peaks (4.19, 8.33, 116.84 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + H THR 62 OK 100 100 100 100 3.3-3.4 3.6=100 HA GLU 56 + H THR 62 OK 62 71 100 87 4.0-4.5 8299=36, 7024/7100=32...(11) HA CYS 52 - H THR 62 far 0 63 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 288 from nnoeabs.peaks (8.33, 8.44, 121.79 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + H ILE 63 OK 100 100 100 100 2.0-2.3 1469=100, 1064/290=40...(10) H CYS 87 - H ILE 63 far 0 76 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 289 from nnoeabs.peaks (3.99, 8.44, 121.79 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + H ILE 63 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 290 from nnoeabs.peaks (3.92, 8.44, 121.79 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 62 + H ILE 63 OK 99 100 100 99 2.3-3.0 5661=79, 1064/1469=58...(9) HA ARG 53 - H ILE 63 far 0 65 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 291 from nnoeabs.peaks (1.11, 8.44, 121.79 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 62 + H ILE 63 OK 100 100 100 100 3.0-3.7 4.0=100 QD2 LEU 117 - H ILE 63 far 0 68 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 292 from nnoeabs.peaks (8.44, 9.24, 127.77 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + H GLU 64 OK 100 100 100 100 4.5-4.6 4.6=100 H GLU 82 - H GLU 64 far 0 98 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 293 from nnoeabs.peaks (4.14, 9.24, 127.77 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 63 + H GLU 64 OK 100 100 100 100 2.1-2.2 5663=96, 3.2/295=40...(13) HA PHE 83 - H GLU 64 far 0 97 0 - 6.0-8.0 HB3 SER 78 - H GLU 64 far 0 97 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 294 from nnoeabs.peaks (2.06, 9.24, 127.77 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 63 + H GLU 64 OK 100 100 100 100 3.9-4.3 2.1/295=76, 3.0/293=71...(8) HG2 GLU 64 + H GLU 64 OK 98 99 100 100 2.4-4.7 1.8/3564=74, 3559/2.9=68...(13) HB3 ARG 81 - H GLU 64 far 0 96 0 - 7.9-11.7 HB2 GLU 56 - H GLU 64 far 0 73 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 295 from nnoeabs.peaks (0.76, 9.24, 127.77 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 63 + H GLU 64 OK 100 100 100 100 2.0-2.7 5665=96, 7165/299=62...(12) QG2 VAL 66 - H GLU 64 far 0 96 0 - 4.9-5.9 QD1 LEU 84 - H GLU 64 far 0 95 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 298 from nnoeabs.peaks (0.94, 9.24, 127.77 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + H GLU 64 OK 100 100 100 100 3.2-3.6 5668=99, 3504/293=68...(12) QD1 LEU 55 - H GLU 64 far 0 99 0 - 7.2-8.4 QG2 VAL 49 - H GLU 64 far 0 81 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 299 from nnoeabs.peaks (9.24, 7.21, 119.71 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 64 + H LYS 65 OK 99 100 100 99 2.2-3.1 1471=72, 2.9/300=44...(12) Violated in 0 structures by 0.00 A. Peak 300 from nnoeabs.peaks (4.26, 7.21, 119.71 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 64 + H LYS 65 OK 99 100 100 99 3.4-3.6 3.6=88, 2.9/299=60...(7) Violated in 20 structures by 0.13 A. Peak 301 from nnoeabs.peaks (1.94, 7.21, 119.71 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 64 + H LYS 65 OK 95 100 100 95 2.0-4.0 3.0/300=43, 3.0/303=37...(15) * HB2 GLU 64 + H LYS 65 OK 86 100 90 96 1.9-4.3 3.0/300=43, 3.0/303=37...(13) HB2 ARG 85 - H LYS 65 far 0 97 0 - 7.4-11.2 HB3 ARG 85 - H LYS 65 far 0 97 0 - 7.6-10.7 HB2 ARG 81 - H LYS 65 far 0 60 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 302 from nnoeabs.peaks (1.93, 7.21, 119.71 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLU 64 + H LYS 65 OK 95 100 100 95 2.0-4.0 3.0/300=43, 3.0/303=37...(15) HB2 GLU 64 + H LYS 65 OK 86 100 90 96 1.9-4.3 3.0/300=43, 3.0/303=37...(13) HB2 ARG 85 - H LYS 65 far 0 96 0 - 7.4-11.2 HB3 ARG 85 - H LYS 65 far 0 96 0 - 7.6-10.7 HB2 ARG 81 - H LYS 65 far 0 65 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 303 from nnoeabs.peaks (2.07, 7.21, 119.71 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.94: * HG2 GLU 64 + H LYS 65 OK 94 100 95 98 3.8-5.1 1.8/304=64, 3559/300=61...(7) HB ILE 63 - H LYS 65 far 15 99 15 - 4.0-5.8 HB3 ARG 81 - H LYS 65 far 0 83 0 - 7.4-11.6 Violated in 18 structures by 0.25 A. Peak 304 from nnoeabs.peaks (2.24, 7.21, 119.71 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 64 + H LYS 65 OK 100 100 100 100 2.5-4.6 1.8/303=87, 5673=81...(8) HG2 GLU 56 - H LYS 65 far 0 98 0 - 7.1-8.8 Violated in 13 structures by 0.13 A. Peak 305 from nnoeabs.peaks (7.21, 7.96, 123.25 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 65 + H VAL 66 OK 100 100 100 100 4.1-4.4 1472=100, 3.0/306=85...(12) QD TYR 67 + H VAL 66 OK 45 93 55 89 3.5-5.5 4829/4.4=45...(10) Violated in 4 structures by 0.01 A. Peak 306 from nnoeabs.peaks (4.29, 7.96, 123.25 ppm; 2.65 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H VAL 66 OK 100 100 100 100 2.1-2.7 5674=99, 3.0/1472=25...(13) HB2 SER 78 - H VAL 66 far 0 98 0 - 6.7-9.3 Violated in 1 structures by 0.00 A. Peak 307 from nnoeabs.peaks (1.54, 7.96, 123.25 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + H VAL 66 OK 99 100 100 99 2.1-4.4 3.0/306=71, 4.7=45...(11) * HB2 LYS 65 + H VAL 66 OK 94 100 95 99 2.3-4.5 3.0/306=71, 4.7=45...(12) Violated in 10 structures by 0.04 A. Peak 308 from nnoeabs.peaks (1.54, 7.96, 123.25 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + H VAL 66 OK 99 100 100 99 2.1-4.4 3.0/306=71, 4.7=45...(11) HB2 LYS 65 + H VAL 66 OK 94 100 95 99 2.3-4.5 3.0/306=71, 4.7=45...(12) Violated in 10 structures by 0.04 A. Peak 309 from nnoeabs.peaks (0.98, 7.96, 123.25 ppm; 3.52 A): 2 out of 2 assignments used, quality = 0.95: HG3 LYS 65 + H VAL 66 OK 93 100 95 98 3.2-5.0 4.0/306=50, 5677=38...(12) * HG2 LYS 65 + H VAL 66 OK 29 100 30 98 2.5-4.8 4.0/306=50, 5677=38...(12) Violated in 8 structures by 0.07 A. Peak 310 from nnoeabs.peaks (0.98, 7.96, 123.25 ppm; 3.52 A): 2 out of 2 assignments used, quality = 0.95: * HG3 LYS 65 + H VAL 66 OK 93 100 95 98 3.2-5.0 4.0/306=50, 5677=38...(12) HG2 LYS 65 + H VAL 66 OK 29 100 30 98 2.5-4.8 4.0/306=50, 5677=38...(12) Violated in 8 structures by 0.07 A. Peak 311 from nnoeabs.peaks (1.44, 7.96, 123.25 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 65 + H VAL 66 OK 98 100 100 98 2.1-4.0 5679=53, 2.9/310=48...(11) * HD2 LYS 65 + H VAL 66 OK 88 100 90 98 1.9-4.9 2.9/310=48, 5679=47...(11) HB3 GLU 75 - H VAL 66 far 0 99 0 - 8.6-10.8 HB2 LEU 51 - H VAL 66 far 0 76 0 - 9.5-11.5 Violated in 1 structures by 0.00 A. Peak 312 from nnoeabs.peaks (1.44, 7.96, 123.25 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 65 + H VAL 66 OK 98 100 100 98 2.1-4.0 5679=53, 2.9/310=48...(11) HD2 LYS 65 + H VAL 66 OK 88 100 90 98 1.9-4.9 2.9/310=48, 5679=47...(11) HB3 GLU 75 - H VAL 66 far 0 99 0 - 8.6-10.8 HB2 LEU 51 - H VAL 66 far 0 76 0 - 9.5-11.5 Violated in 1 structures by 0.00 A. Peak 315 from nnoeabs.peaks (7.96, 9.60, 127.29 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + H TYR 67 OK 100 100 100 100 2.5-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 316 from nnoeabs.peaks (4.21, 9.60, 127.29 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.98: * HA VAL 66 + H TYR 67 OK 98 100 100 98 2.2-3.3 5683=87, 3.2/5685=39...(12) HA PRO 68 - H TYR 67 far 0 63 0 - 4.8-5.5 HA CYS 52 - H TYR 67 far 0 99 0 - 7.1-9.5 Violated in 1 structures by 0.01 A. Peak 317 from nnoeabs.peaks (1.75, 9.60, 127.29 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 66 + H TYR 67 OK 100 100 100 100 4.0-4.4 5684=89, 2.1/5685=86...(6) HB2 GLU 75 - H TYR 67 far 0 63 0 - 5.4-8.2 HB2 ARG 53 - H TYR 67 far 0 99 0 - 8.6-11.4 HG2 ARG 71 - H TYR 67 far 0 100 0 - 9.4-12.6 Violated in 5 structures by 0.01 A. Peak 318 from nnoeabs.peaks (0.70, 9.60, 127.29 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 66 + H TYR 67 OK 100 100 100 100 2.4-2.8 5685=100, 2.1/5686=71...(15) HG3 GLU 75 - H TYR 67 far 0 99 0 - 6.3-8.2 QD1 LEU 77 - H TYR 67 far 0 99 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 319 from nnoeabs.peaks (0.77, 9.60, 127.29 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + H TYR 67 OK 100 100 100 100 2.2-3.8 5686=100, 2.1/5685=69...(12) QG2 ILE 63 - H TYR 67 far 0 96 0 - 5.1-6.5 Violated in 1 structures by 0.01 A. Peak 320 from nnoeabs.peaks (4.18, 8.26, 117.58 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 68 + H GLU 69 OK 100 100 100 100 3.5-3.6 3.6=98, 3.8/324=46...(11) HA VAL 66 - H GLU 69 far 0 63 0 - 7.6-8.0 Violated in 19 structures by 0.02 A. Peak 321 from nnoeabs.peaks (2.23, 8.26, 117.58 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 68 + H GLU 69 OK 100 100 100 100 3.9-4.1 3.9=100 HB2 PRO 70 - H GLU 69 far 0 97 0 - 5.3-6.5 Violated in 6 structures by 0.01 A. Peak 322 from nnoeabs.peaks (1.98, 8.26, 117.58 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 68 + H GLU 69 OK 97 100 100 97 2.9-3.3 2.3/324=56, 2.3/320=50...(8) HG2 PRO 68 + H GLU 69 OK 96 100 100 96 1.9-3.8 1.8/324=64, 5692=54...(7) HB2 ARG 71 - H GLU 69 far 0 98 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 323 from nnoeabs.peaks (1.98, 8.26, 117.58 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 68 + H GLU 69 OK 97 100 100 97 2.9-3.3 2.3/324=56, 2.3/320=50...(8) * HG2 PRO 68 + H GLU 69 OK 96 100 100 96 1.9-3.8 1.8/324=64, 5692=54...(7) HB2 ARG 71 - H GLU 69 far 0 99 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 324 from nnoeabs.peaks (1.87, 8.26, 117.58 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.98: * HG3 PRO 68 + H GLU 69 OK 98 100 100 98 1.9-3.5 1.8/5692=55, 5693=53...(9) Violated in 1 structures by 0.01 A. Peak 325 from nnoeabs.peaks (3.91, 8.26, 117.58 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 68 + H GLU 69 OK 98 100 100 98 2.6-2.8 2.3/324=63, 2.3/5692=51...(10) HD3 PRO 68 + H GLU 69 OK 98 100 100 98 3.8-3.9 2.3/324=63, 2.3/5692=51...(10) HB3 ASN 79 - H GLU 69 far 0 60 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 326 from nnoeabs.peaks (3.92, 8.26, 117.58 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 68 + H GLU 69 OK 98 100 100 98 3.8-3.9 2.3/324=63, 2.3/5692=51...(10) HD2 PRO 68 + H GLU 69 OK 98 100 100 98 2.6-2.8 2.3/324=63, 2.3/5692=51...(10) Violated in 0 structures by 0.00 A. Peak 327 from nnoeabs.peaks (4.48, 9.10, 121.85 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 71 + H ARG 71 OK 98 100 100 98 2.3-2.9 3.0=87, 3.6/1474=31...(13) * HA PRO 70 + H ARG 71 OK 85 100 100 85 2.3-3.5 3.5=50, 2.3/329=33...(12) Violated in 0 structures by 0.00 A. Peak 328 from nnoeabs.peaks (2.24, 9.10, 121.85 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + H ARG 71 OK 100 100 100 100 2.0-3.6 3.9=100 HB2 PRO 68 - H ARG 71 far 0 97 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 329 from nnoeabs.peaks (2.10, 9.10, 121.85 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + H ARG 71 OK 100 100 100 100 2.8-3.6 3.9=100 HG3 GLU 69 - H ARG 71 far 0 95 0 - 5.9-8.9 Violated in 0 structures by 0.00 A. Peak 331 from nnoeabs.peaks (2.04, 9.10, 121.85 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.98: * HG3 PRO 70 + H ARG 71 OK 98 100 100 98 3.3-4.6 2.3/329=84, 5700=67...(7) Violated in 18 structures by 0.05 A. Peak 334 from nnoeabs.peaks (9.10, 7.42, 111.59 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H SER 72 OK 100 100 100 100 1.9-2.6 1474=100, 1108/4.3=30...(12) Violated in 0 structures by 0.00 A. Peak 335 from nnoeabs.peaks (4.48, 7.42, 111.59 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + H SER 72 OK 99 100 100 99 3.1-3.6 3.6=95, 3.0/1474=60...(9) HA PRO 70 + H SER 72 OK 78 100 95 82 3.6-4.9 3.5/1474=50, 2.3/7269=35...(9) HA LEU 101 - HE21 GLN 105 far 0 89 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 336 from nnoeabs.peaks (1.97, 7.42, 111.59 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 71 + H SER 72 OK 100 100 100 100 2.1-4.5 4.3=90, 1108/1474=65...(8) HB3 GLN 103 + HE21 GLN 105 OK 29 88 100 33 3.1-4.8 7781/6.3=25, 1.8/7270=10 Violated in 0 structures by 0.00 A. Peak 337 from nnoeabs.peaks (1.73, 7.42, 111.59 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.95: * HB3 ARG 71 + H SER 72 OK 89 100 95 94 2.4-4.6 4.3=56, 3854/1474=48...(6) HG2 ARG 71 + H SER 72 OK 49 92 60 89 1.9-5.3 4.7=43, 3.0/336=35...(7) HG3 ARG 71 - H SER 72 far 9 63 15 - 3.5-5.7 HB3 LEU 77 - H SER 72 far 0 87 0 - 8.4-9.9 HB3 LYS 46 - H SER 72 far 0 76 0 - 8.7-13.6 Violated in 3 structures by 0.04 A. Peak 338 from nnoeabs.peaks (1.74, 7.42, 111.59 ppm; 3.57 A): 2 out of 7 assignments used, quality = 0.92: HB3 ARG 71 + H SER 72 OK 82 92 95 94 2.4-4.6 4.3=56, 4.0/1474=45...(6) * HG2 ARG 71 + H SER 72 OK 53 100 60 89 1.9-5.3 4.7=43, 3.0/336=35...(7) HG3 ARG 71 - H SER 72 far 14 95 15 - 3.5-5.7 HD2 LYS 109 - HE21 GLN 105 far 0 73 0 - 7.9-11.7 HB3 LYS 46 - H SER 72 far 0 99 0 - 8.7-13.6 HG2 GLN 42 - HE21 GLN 105 far 0 79 0 - 8.8-13.7 HD3 LYS 109 - HE21 GLN 105 far 0 67 0 - 9.0-12.9 Violated in 3 structures by 0.04 A. Peak 339 from nnoeabs.peaks (1.76, 7.42, 111.59 ppm; 3.48 A): 3 out of 8 assignments used, quality = 0.94: HB2 GLU 75 + H SER 72 OK 75 85 95 93 2.2-5.2 1.8/7284=54, 3.0/7285=31...(10) HB3 ARG 71 + H SER 72 OK 55 63 95 92 2.4-4.6 4.3=52, 4.0/1474=42...(6) HG2 ARG 71 + H SER 72 OK 49 95 60 87 1.9-5.3 4.7=40, 3.0/336=33...(7) ! HG3 ARG 71 - H SER 72 far 15 100 15 - 3.5-5.7 HD2 LYS 109 - HE21 GLN 105 far 0 90 0 - 7.9-11.7 HB3 LYS 46 - H SER 72 far 0 100 0 - 8.7-13.6 HG2 GLN 42 - HE21 GLN 105 far 0 92 0 - 8.8-13.7 HD3 LYS 109 - HE21 GLN 105 far 0 88 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 343 from nnoeabs.peaks (4.72, 9.17, 123.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + H GLU 73 OK 100 100 100 100 2.2-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 344 from nnoeabs.peaks (3.77, 9.17, 123.84 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.97: * HB2 SER 72 + H GLU 73 OK 95 100 100 95 2.8-4.3 4.5=91, 7282/4.6=42 HB2 SER 74 + H GLU 73 OK 39 99 65 60 4.6-6.3 4.0/346=49, 3904/4.5=11 HB3 SER 74 - H GLU 73 poor 20 100 20 - 4.6-6.3 Violated in 0 structures by 0.00 A. Peak 345 from nnoeabs.peaks (4.14, 9.17, 123.84 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 72 + H GLU 73 OK 100 100 100 100 2.2-3.8 4.5=100 HB3 SER 78 - H GLU 73 far 0 96 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 346 from nnoeabs.peaks (9.17, 8.35, 111.98 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + H SER 74 OK 100 100 100 100 2.4-2.8 4.6=94, 4.1/349=62...(8) Violated in 0 structures by 0.00 A. Peak 347 from nnoeabs.peaks (3.74, 8.35, 111.98 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + H SER 74 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 348 from nnoeabs.peaks (2.19, 8.35, 111.98 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 73 + H SER 74 OK 100 100 100 100 2.5-4.2 4.2=90, 1.8/349=83...(6) HG12 ILE 80 - H SER 74 far 0 65 0 - 9.5-11.4 Violated in 7 structures by 0.01 A. Peak 349 from nnoeabs.peaks (1.91, 8.35, 111.98 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.97: * HB3 GLU 73 + H SER 74 OK 97 100 100 97 2.6-3.8 4.2=70, 1.8/348=65...(6) HB2 ARG 81 - H SER 74 far 0 100 0 - 9.8-12.6 HB2 LYS 119 - H GLY 125 far 0 39 0 - 9.9-10.4 HG LEU 58 - H GLY 125 far 0 48 0 - 10.0-13.1 HB ILE 80 - H SER 74 far 0 97 0 - 10.0-10.7 Violated in 7 structures by 0.02 A. Peak 350 from nnoeabs.peaks (1.84, 8.35, 111.98 ppm; 3.92 A): 3 out of 3 assignments used, quality = 0.97: * HG2 GLU 73 + H SER 74 OK 82 100 85 97 1.9-5.2 2.9/349=63, 2.9/348=57...(8) HG3 GLU 73 + H SER 74 OK 73 100 75 97 2.8-5.3 2.9/349=63, 2.9/348=57...(7) HG2 GLU 75 + H SER 74 OK 43 71 90 67 3.9-5.0 5.1/1477=34, 1.8/7297=13...(9) Violated in 1 structures by 0.00 A. Peak 351 from nnoeabs.peaks (1.84, 8.35, 111.98 ppm; 3.92 A): 3 out of 3 assignments used, quality = 0.97: HG2 GLU 73 + H SER 74 OK 82 100 85 97 1.9-5.2 2.9/349=63, 2.9/348=57...(8) * HG3 GLU 73 + H SER 74 OK 72 100 75 97 2.8-5.3 2.9/349=63, 2.9/348=57...(7) HG2 GLU 75 + H SER 74 OK 39 68 90 64 3.9-5.0 5.1/1477=34, 1.8/7297=13...(8) Violated in 1 structures by 0.00 A. Peak 352 from nnoeabs.peaks (8.35, 7.40, 122.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H SER 74 + H GLU 75 OK 100 100 100 100 2.3-2.8 1477=100, 3.6/1643=44...(11) H ILE 80 - H GLU 75 far 0 63 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 353 from nnoeabs.peaks (3.95, 7.40, 122.83 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + H GLU 75 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 354 from nnoeabs.peaks (3.78, 7.40, 122.83 ppm; 3.52 A): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 74 + H GLU 75 OK 92 100 100 92 2.7-4.4 4.6=45, 4.0/1477=38...(12) HB3 SER 74 + H GLU 75 OK 90 100 100 90 2.8-4.4 4.6=45, 4.0/1477=38...(9) HB2 SER 72 + H GLU 75 OK 53 99 75 71 2.9-4.8 7286/1130=32...(6) Violated in 0 structures by 0.00 A. Peak 355 from nnoeabs.peaks (3.78, 7.40, 122.83 ppm; 3.52 A): 3 out of 3 assignments used, quality = 1.00: HB2 SER 74 + H GLU 75 OK 92 100 100 92 2.7-4.4 4.6=45, 4.0/1477=38...(12) * HB3 SER 74 + H GLU 75 OK 90 100 100 90 2.8-4.4 4.6=45, 4.0/1477=38...(9) HB2 SER 72 + H GLU 75 OK 53 100 75 71 2.9-4.8 7286/1130=32...(6) Violated in 0 structures by 0.00 A. Peak 356 from nnoeabs.peaks (7.40, 7.56, 117.77 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 75 + H CYS 76 OK 100 100 100 100 2.3-2.7 1478=94, 1130/358=38...(15) H SER 72 - H CYS 76 far 8 76 10 - 3.7-5.6 HD21 ASN 79 - H CYS 76 far 0 97 0 - 4.5-7.3 H PHE 96 - H SER 113 far 0 91 0 - 6.5-7.7 HE21 GLN 16 - H SER 113 far 0 62 0 - 8.7-14.6 Violated in 0 structures by 0.00 A. Peak 357 from nnoeabs.peaks (3.58, 7.56, 117.77 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 75 + H CYS 76 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 111 + H SER 113 OK 66 66 100 99 3.8-4.0 3.6/1515=59, 2.9/1752=53...(13) HA2 GLY 48 - H CYS 76 far 0 100 0 - 6.0-8.3 HD2 PRO 70 - H CYS 76 far 0 68 0 - 6.2-7.5 HA LEU 51 - H SER 113 far 0 59 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 358 from nnoeabs.peaks (1.78, 7.56, 117.77 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.98: * HB2 GLU 75 + H CYS 76 OK 98 100 100 98 2.3-4.0 4.3=86, 1130/356=63...(7) HB2 LEU 117 - H SER 113 far 0 91 0 - 6.6-7.5 HD3 LYS 109 - H SER 113 far 0 87 0 - 7.6-8.3 HG3 ARG 71 - H CYS 76 far 0 85 0 - 7.7-9.8 HD2 LYS 109 - H SER 113 far 0 83 0 - 7.9-9.3 HB3 LYS 46 - H CYS 76 far 0 73 0 - 8.4-10.5 HG LEU 117 - H SER 113 far 0 83 0 - 8.8-9.7 HB2 LEU 45 - H SER 113 far 0 66 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 359 from nnoeabs.peaks (1.45, 7.56, 117.77 ppm; 4.51 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 75 + H CYS 76 OK 100 100 100 100 2.8-4.1 4.3=100 QB ALA 98 - H CYS 76 far 0 65 0 - 6.7-7.8 QB ALA 14 - H SER 113 far 0 80 0 - 7.8-8.3 HB2 LEU 93 - H SER 113 far 0 80 0 - 7.8-8.8 HD2 LYS 65 - H CYS 76 far 0 99 0 - 8.2-13.0 HD2 LYS 46 - H CYS 76 far 0 99 0 - 8.7-11.4 HB3 LEU 45 - H SER 113 far 0 92 0 - 8.7-10.0 HB3 LEU 101 - H SER 113 far 0 85 0 - 9.3-9.9 HD3 LYS 65 - H CYS 76 far 0 99 0 - 9.3-13.8 HG2 LYS 119 - H SER 113 far 0 87 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 360 from nnoeabs.peaks (1.81, 7.56, 117.77 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.86: * HG2 GLU 75 + H CYS 76 OK 86 100 100 86 3.9-4.7 1132/356=71, 1.8/361=27...(6) HG2 GLU 73 - H CYS 76 far 7 71 10 - 4.4-6.8 HG3 GLU 73 - H CYS 76 far 7 68 10 - 4.8-7.1 HG LEU 41 - H SER 113 far 0 73 0 - 8.5-11.2 HB2 GLU 69 - H CYS 76 far 0 83 0 - 10.0-11.3 Violated in 13 structures by 0.16 A. Peak 361 from nnoeabs.peaks (0.70, 7.56, 117.77 ppm; 4.55 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H CYS 76 OK 99 100 100 99 4.6-5.2 1.8/360=85, 3.0/358=73...(5) QD1 LEU 77 + H CYS 76 OK 91 93 100 97 4.6-5.1 1144/1479=60...(9) QD1 LEU 114 + H SER 113 OK 68 68 100 99 5.1-5.3 2.1/7957=76, 2.1/7929=57...(11) QD2 LEU 54 - H SER 113 far 0 91 0 - 6.7-7.2 QG1 VAL 66 - H CYS 76 far 0 99 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 362 from nnoeabs.peaks (7.56, 8.51, 117.70 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + H LEU 77 OK 100 100 100 100 2.4-2.9 1479=100, 1136/364=45...(10) Violated in 0 structures by 0.00 A. Peak 363 from nnoeabs.peaks (4.36, 8.51, 117.70 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + H LEU 77 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 364 from nnoeabs.peaks (2.82, 8.51, 117.70 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.99: * HB2 CYS 76 + H LEU 77 OK 99 100 100 99 2.2-3.9 1.8/365=77, 4.7=65...(10) HB2 TYR 67 - H LEU 77 far 0 83 0 - 6.6-8.1 HB2 ASN 79 - H LEU 77 far 0 73 0 - 7.3-7.7 HB3 TYR 67 - H LEU 77 far 0 83 0 - 7.5-9.4 HB2 ASN 99 - H LEU 77 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 365 from nnoeabs.peaks (3.11, 8.51, 117.70 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.99: * HB3 CYS 76 + H LEU 77 OK 99 100 100 99 3.1-3.9 5726=82, 1.8/364=73...(5) HD3 ARG 81 - H LEU 77 far 0 90 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 366 from nnoeabs.peaks (8.51, 8.07, 113.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 77 + H SER 78 OK 100 100 100 100 2.5-2.8 1480=94, 1142/370=43...(11) H LEU 84 - H SER 78 far 0 93 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 367 from nnoeabs.peaks (3.84, 8.07, 113.93 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + H SER 78 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 368 from nnoeabs.peaks (1.19, 8.07, 113.93 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + H SER 78 OK 100 100 100 100 3.9-4.1 4.3=79, 1.8/369=77...(8) Violated in 14 structures by 0.03 A. Peak 369 from nnoeabs.peaks (1.71, 8.07, 113.93 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + H SER 78 OK 100 100 100 100 2.7-3.0 4.3=76, 1.8/368=74...(9) HB3 ARG 71 - H SER 78 far 0 87 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 370 from nnoeabs.peaks (1.23, 8.07, 113.93 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + H SER 78 OK 100 100 100 100 4.1-4.3 2.1/372=66, 1142/366=64...(10) Violated in 20 structures by 0.14 A. Peak 371 from nnoeabs.peaks (0.57, 8.07, 113.93 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + H SER 78 OK 100 100 100 100 4.7-4.9 5731=97, 2.1/370=90...(9) Violated in 13 structures by 0.02 A. Peak 372 from nnoeabs.peaks (0.69, 8.07, 113.93 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + H SER 78 OK 100 100 100 100 4.2-4.5 2.1/370=78, 5732=70...(11) HG3 GLU 75 - H SER 78 far 0 93 0 - 5.7-7.4 QG1 VAL 66 - H SER 78 far 0 99 0 - 7.2-9.2 Violated in 17 structures by 0.09 A. Peak 373 from nnoeabs.peaks (8.07, 7.84, 119.43 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H SER 78 + H ASN 79 OK 99 100 100 99 2.6-3.0 1481=87, 1148/376=46...(9) Violated in 0 structures by 0.00 A. Peak 374 from nnoeabs.peaks (4.17, 7.84, 119.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 78 + H ASN 79 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 72 - H ASN 79 far 0 60 0 - 7.9-11.2 HA PRO 68 - H ASN 79 far 0 85 0 - 7.9-9.5 HA PHE 83 - H ASN 79 far 0 83 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 375 from nnoeabs.peaks (4.30, 7.84, 119.43 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.97: * HB2 SER 78 + H ASN 79 OK 97 100 100 97 2.2-3.5 1.8/376=70, 5734=55...(6) HA LYS 65 - H ASN 79 far 0 98 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 376 from nnoeabs.peaks (4.13, 7.84, 119.43 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.99: * HB3 SER 78 + H ASN 79 OK 99 100 100 99 3.2-3.8 1.8/375=75, 4035/3.6=63...(8) HB3 SER 72 - H ASN 79 far 0 96 0 - 7.9-11.2 HA ALA 98 - H ASN 79 far 0 97 0 - 8.2-9.0 HA PHE 83 - H ASN 79 far 0 81 0 - 8.4-9.4 HA ILE 63 - H ASN 79 far 0 97 0 - 9.6-11.2 Violated in 17 structures by 0.05 A. Peak 377 from nnoeabs.peaks (7.84, 8.37, 119.47 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + H ILE 80 OK 100 100 100 100 2.5-2.9 1482=100, 1152/380=47...(13) H PHE 83 - H ILE 80 far 0 99 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 378 from nnoeabs.peaks (4.55, 8.37, 119.47 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 79 + H ILE 80 OK 100 100 100 100 3.5-3.6 3.5=100 HA GLU 82 - H ILE 80 far 0 100 0 - 6.6-7.2 HA ASN 99 - H ILE 80 far 0 97 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 379 from nnoeabs.peaks (2.84, 8.37, 119.47 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + H ILE 80 OK 100 100 100 100 3.6-4.2 1.8/380=78, 4.5=74...(8) HG CYS 52 - H ILE 80 far 15 98 15 - 4.7-9.8 HB2 CYS 76 - H ILE 80 far 0 73 0 - 5.9-6.6 HB2 TYR 67 - H ILE 80 far 0 100 0 - 6.5-8.0 HB3 TYR 67 - H ILE 80 far 0 100 0 - 8.1-9.6 Violated in 3 structures by 0.01 A. Peak 380 from nnoeabs.peaks (3.88, 8.37, 119.47 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 79 + H ILE 80 OK 99 100 100 99 2.3-3.1 1.8/379=73, 4.5=69...(7) Violated in 0 structures by 0.00 A. Peak 381 from nnoeabs.peaks (7.41, 8.37, 119.47 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: * HD21 ASN 79 + H ILE 80 OK 100 100 100 100 3.8-5.4 3.5/380=85, 3.5/379=83...(7) H GLU 75 - H ILE 80 far 0 97 0 - 7.9-8.6 H SER 72 - H ILE 80 far 0 95 0 - 9.4-12.0 H PHE 96 - H ILE 80 far 0 95 0 - 10.0-10.4 Violated in 1 structures by 0.00 A. Peak 383 from nnoeabs.peaks (8.37, 9.06, 117.40 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H ARG 81 OK 100 100 100 100 2.4-3.0 1483=100, 1669/390=53...(13) Violated in 0 structures by 0.00 A. Peak 384 from nnoeabs.peaks (3.64, 9.06, 117.40 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + H ARG 81 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 46 - H ARG 81 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 385 from nnoeabs.peaks (1.92, 9.06, 117.40 ppm; 3.29 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 80 + H ARG 81 OK 97 100 100 97 2.3-3.0 5740=51, 1157/1483=39...(13) HB2 ARG 81 + H ARG 81 OK 92 93 100 99 2.1-3.6 4112=62, 1.8/1165=57...(15) HB2 LEU 84 - H ARG 81 far 0 85 0 - 5.3-7.4 HB3 ARG 85 - H ARG 81 far 0 71 0 - 6.6-9.1 HB2 ARG 85 - H ARG 81 far 0 71 0 - 6.8-7.8 HB3 GLU 64 - H ARG 81 far 0 95 0 - 8.9-12.4 HB2 GLU 64 - H ARG 81 far 0 92 0 - 9.3-12.7 HB3 GLU 73 - H ARG 81 far 0 97 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 386 from nnoeabs.peaks (1.27, 9.06, 117.40 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 80 + H ARG 81 OK 100 100 100 100 3.0-3.8 4.4=74, 2.1/5740=66...(14) QD1 ILE 80 + H ARG 81 OK 99 100 100 99 4.1-4.7 5744=60, 3.2/5740=53...(12) Violated in 0 structures by 0.00 A. Peak 387 from nnoeabs.peaks (2.16, 9.06, 117.40 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 80 + H ARG 81 OK 100 100 100 100 3.9-4.8 2.1/5744=85, 3.0/5740=84...(11) Violated in 0 structures by 0.00 A. Peak 389 from nnoeabs.peaks (1.27, 9.06, 117.40 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 80 + H ARG 81 OK 100 100 100 100 3.0-3.8 4.4=74, 2.1/5740=66...(14) * QD1 ILE 80 + H ARG 81 OK 99 100 100 99 4.1-4.7 5744=60, 3.2/5740=53...(12) Violated in 0 structures by 0.00 A. Peak 390 from nnoeabs.peaks (9.06, 8.45, 124.13 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 81 + H GLU 82 OK 99 100 100 99 2.5-2.8 1484=83, 1483/1669=44...(14) Violated in 0 structures by 0.00 A. Peak 391 from nnoeabs.peaks (3.99, 8.45, 124.13 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + H GLU 82 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 392 from nnoeabs.peaks (1.91, 8.45, 124.13 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.99: * HB2 ARG 81 + H GLU 82 OK 98 100 100 98 2.8-4.0 4.3=78, 1.8/393=68...(8) HB ILE 80 + H GLU 82 OK 25 93 30 88 4.7-5.3 3.9/1669=48, 3.0/6125=45...(6) HG LEU 84 - H GLU 82 far 4 83 5 - 4.8-5.6 HB2 LEU 84 - H GLU 82 far 0 100 0 - 5.1-7.1 HB3 GLU 64 - H GLU 82 far 0 65 0 - 6.7-10.0 HB2 GLU 64 - H GLU 82 far 0 60 0 - 7.0-10.4 HG LEU 55 - H GLU 82 far 0 73 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 393 from nnoeabs.peaks (2.05, 8.45, 124.13 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + H GLU 82 OK 100 100 100 100 2.6-4.3 4.3=95, 1.8/392=67...(7) HG2 GLU 64 - H GLU 82 far 0 83 0 - 7.6-11.4 HB ILE 63 - H GLU 82 far 0 96 0 - 8.4-10.0 Violated in 1 structures by 0.00 A. Peak 396 from nnoeabs.peaks (3.20, 8.45, 124.13 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 81 + H GLU 82 OK 100 100 100 100 5.1-5.9 3.5/393=76, 4146/4.3=76...(5) HB3 PHE 83 + H GLU 82 OK 98 99 100 99 4.9-5.5 1179/398=83, 407/1686=65...(5) HD2 ARG 53 - H GLU 82 far 0 71 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 398 from nnoeabs.peaks (8.45, 7.84, 121.12 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + H PHE 83 OK 100 100 100 100 2.3-2.8 1485=95, 1686/1486=40...(14) H LEU 51 - H PHE 83 far 0 73 0 - 7.2-8.0 H ILE 63 - H PHE 83 far 0 98 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 399 from nnoeabs.peaks (4.54, 7.84, 121.12 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H PHE 83 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASN 79 + H PHE 83 OK 98 100 100 98 4.0-5.1 6119/398=57, 6124=46...(11) HA THR 95 - H PHE 83 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 400 from nnoeabs.peaks (2.34, 7.84, 121.12 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 82 + H PHE 83 OK 92 100 100 92 2.7-3.9 4.3=63, 3.7/398=47...(10) * HB2 GLU 82 + H PHE 83 OK 92 100 100 92 2.6-4.2 4.3=63, 3.7/398=47...(10) HB2 LEU 54 - H PHE 83 far 0 98 0 - 7.7-9.1 HG3 GLU 56 - H PHE 83 far 0 73 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 401 from nnoeabs.peaks (2.34, 7.84, 121.12 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.99: * HB3 GLU 82 + H PHE 83 OK 92 100 100 92 2.7-3.9 4.3=63, 3.7/398=47...(10) HB2 GLU 82 + H PHE 83 OK 92 100 100 92 2.6-4.2 4.3=63, 3.7/398=47...(10) HB2 LEU 54 - H PHE 83 far 0 98 0 - 7.7-9.1 HG3 GLU 56 - H PHE 83 far 0 73 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 402 from nnoeabs.peaks (2.52, 7.84, 121.12 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLU 82 + H PHE 83 OK 99 100 100 99 3.8-5.2 1174/398=77...(9) Violated in 7 structures by 0.01 A. Peak 404 from nnoeabs.peaks (7.84, 8.49, 120.20 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + H LEU 84 OK 100 100 100 100 2.5-2.7 1486=100, 398/1686=46...(16) H GLY 88 - H LEU 84 far 0 93 0 - 5.7-6.1 H ASN 79 - H LEU 84 far 0 99 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 405 from nnoeabs.peaks (4.15, 8.49, 120.20 ppm; 4.47 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 83 + H LEU 84 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 98 - H LEU 84 far 0 97 0 - 7.4-8.0 HA ILE 63 - H LEU 84 far 0 97 0 - 7.6-8.7 HA SER 78 - H LEU 84 far 0 83 0 - 7.6-8.3 HB2 SER 113 - H LEU 84 far 0 100 0 - 8.2-9.3 HB3 SER 78 - H LEU 84 far 0 81 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 406 from nnoeabs.peaks (3.52, 8.49, 120.20 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 83 + H LEU 84 OK 98 100 100 98 2.8-3.2 1.8/407=50, 1178/1486=49...(13) HA LEU 84 + H LEU 84 OK 90 90 100 100 2.9-2.9 2.9=100 HB2 PHE 96 - H LEU 84 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 407 from nnoeabs.peaks (3.21, 8.49, 120.20 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 83 + H LEU 84 OK 100 100 100 100 4.0-4.3 5759=86, 2.5/410=69...(8) HD2 ARG 81 - H LEU 84 far 0 99 0 - 5.2-7.8 Violated in 1 structures by 0.00 A. Peak 410 from nnoeabs.peaks (7.11, 8.49, 120.20 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 83 + H LEU 84 OK 100 100 100 100 3.2-4.2 4.6=78, 2.5/407=67...(9) Violated in 0 structures by 0.00 A. Peak 411 from nnoeabs.peaks (8.49, 8.75, 122.77 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H ARG 85 OK 100 100 100 100 2.4-2.6 1487=86, 1689/418=44...(10) Violated in 0 structures by 0.00 A. Peak 412 from nnoeabs.peaks (3.50, 8.75, 122.77 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H ARG 85 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 PHE 83 - H ARG 85 poor 18 90 20 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 413 from nnoeabs.peaks (1.90, 8.75, 122.77 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.99: * HB2 LEU 84 + H ARG 85 OK 95 100 100 95 2.2-3.7 1.8/414=51, 4.3=45...(8) HG LEU 84 + H ARG 85 OK 72 92 85 92 3.8-4.3 2.1/417=40, 3.0/414=40...(8) HB2 ARG 81 - H ARG 85 far 0 100 0 - 4.7-6.5 HB ILE 80 - H ARG 85 far 0 85 0 - 7.4-8.3 HG LEU 55 - H ARG 85 far 0 85 0 - 7.9-9.7 Violated in 5 structures by 0.01 A. Peak 414 from nnoeabs.peaks (1.31, 8.75, 122.77 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 84 + H ARG 85 OK 100 100 100 100 2.2-4.0 4.3=82, 1186/411=54...(8) HG CYS 87 - H ARG 85 far 10 100 10 - 4.4-7.6 Violated in 0 structures by 0.00 A. Peak 415 from nnoeabs.peaks (1.89, 8.75, 122.77 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 84 + H ARG 85 OK 87 92 100 95 2.2-3.7 1.8/414=51, 4.3=45...(7) * HG LEU 84 + H ARG 85 OK 78 100 85 92 3.8-4.3 2.1/417=40, 3.0/414=40...(7) HB2 ARG 81 - H ARG 85 far 0 83 0 - 4.7-6.5 HG LEU 55 - H ARG 85 far 0 100 0 - 7.9-9.7 Violated in 5 structures by 0.01 A. Peak 416 from nnoeabs.peaks (0.14, 8.75, 122.77 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + H ARG 85 OK 100 100 100 100 4.6-4.7 2.1/417=80, 4237/3.6=80...(10) QD2 LEU 51 - H ARG 85 far 0 83 0 - 7.3-8.4 QG1 VAL 110 - H ARG 85 far 0 100 0 - 9.5-10.7 Violated in 14 structures by 0.04 A. Peak 417 from nnoeabs.peaks (0.75, 8.75, 122.77 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + H ARG 85 OK 100 100 100 100 3.7-4.4 2.1/416=68, 3.1/414=66...(8) QG2 ILE 63 - H ARG 85 far 0 95 0 - 7.0-8.2 QD2 LEU 93 - H ARG 85 far 0 99 0 - 7.0-7.8 QG2 VAL 66 - H ARG 85 far 0 71 0 - 7.4-10.5 QD1 LEU 91 - H ARG 85 far 0 100 0 - 8.1-8.8 Violated in 3 structures by 0.00 A. Peak 418 from nnoeabs.peaks (8.75, 8.56, 108.05 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H GLY 86 OK 100 100 100 100 2.4-2.9 1488=95, 411/1689=43...(11) Violated in 0 structures by 0.00 A. Peak 419 from nnoeabs.peaks (3.93, 8.56, 108.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + H GLY 86 OK 100 100 100 100 3.5-3.6 3.6=100 HB THR 62 - H GLY 86 far 0 89 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 420 from nnoeabs.peaks (1.95, 8.56, 108.05 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.99: HB3 ARG 85 + H GLY 86 OK 92 100 100 92 2.7-4.0 5770=41, 4.0/418=37...(9) * HB2 ARG 85 + H GLY 86 OK 92 100 100 92 2.6-4.2 5771=41, 4.0/418=37...(9) HB2 GLU 64 - H GLY 86 far 0 97 0 - 7.2-10.0 HB3 GLU 64 - H GLY 86 far 0 96 0 - 7.2-11.6 HB ILE 80 - H GLY 86 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 421 from nnoeabs.peaks (1.95, 8.56, 108.05 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ARG 85 + H GLY 86 OK 92 100 100 92 2.7-4.0 5770=41, 4.0/418=37...(9) HB2 ARG 85 + H GLY 86 OK 92 100 100 92 2.6-4.2 5771=41, 4.0/418=37...(9) HB2 GLU 64 - H GLY 86 far 0 97 0 - 7.2-10.0 HB3 GLU 64 - H GLY 86 far 0 96 0 - 7.2-11.6 HB ILE 80 - H GLY 86 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 422 from nnoeabs.peaks (1.50, 8.56, 108.05 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 85 + H GLY 86 OK 100 100 100 100 4.5-4.9 5772=92, 1.8/423=79...(7) HG LEU 91 - H GLY 86 far 0 98 0 - 7.3-8.2 HG LEU 93 - H GLY 86 far 0 99 0 - 8.2-9.5 HG2 ARG 92 - H GLY 86 far 0 96 0 - 9.5-12.0 HG3 ARG 92 - H GLY 86 far 0 97 0 - 9.6-12.0 Violated in 10 structures by 0.02 A. Peak 423 from nnoeabs.peaks (1.65, 8.56, 108.05 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 85 + H GLY 86 OK 100 100 100 100 3.7-4.8 5.0=90, 1.8/422=80...(9) HB2 LEU 59 - H GLY 86 far 0 81 0 - 7.7-9.0 Violated in 1 structures by 0.00 A. Peak 426 from nnoeabs.peaks (8.56, 8.30, 120.51 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 86 + H CYS 87 OK 100 100 100 100 2.5-2.7 1489=100, 3.0/428=59...(15) H GLU 94 - H CYS 87 far 0 83 0 - 8.9-9.7 H ARG 53 - H CYS 87 far 0 90 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 427 from nnoeabs.peaks (3.40, 8.30, 120.51 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + H CYS 87 OK 100 100 100 100 2.6-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 428 from nnoeabs.peaks (3.72, 8.30, 120.51 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.99: * HA3 GLY 86 + H CYS 87 OK 99 100 100 99 3.5-3.6 3.6=90, 3.0/1489=52...(9) HB3 SER 90 - H CYS 87 far 0 96 0 - 7.1-8.3 Violated in 20 structures by 0.12 A. Peak 429 from nnoeabs.peaks (8.30, 7.86, 106.36 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + H GLY 88 OK 100 100 100 100 2.5-2.7 1490=98, 3.0/430=58...(15) Violated in 0 structures by 0.00 A. Peak 430 from nnoeabs.peaks (3.76, 7.86, 106.36 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: * HA CYS 87 + H GLY 88 OK 99 100 100 99 3.5-3.5 3.6=73, 3.0/429=47...(13) HB3 SER 90 - H GLY 88 far 0 73 0 - 7.4-7.9 Violated in 20 structures by 0.30 A. Peak 431 from nnoeabs.peaks (2.27, 7.86, 106.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 87 + H GLY 88 OK 100 100 100 100 3.3-4.1 5779=85, 1.8/432=80...(14) HG3 GLU 94 - H GLY 88 far 0 100 0 - 8.8-10.2 HG2 GLU 94 - H GLY 88 far 0 57 0 - 9.0-11.0 HB VAL 120 - H GLY 88 far 0 60 0 - 9.6-10.4 Violated in 11 structures by 0.09 A. Peak 432 from nnoeabs.peaks (2.46, 7.86, 106.36 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + H GLY 88 OK 100 100 100 100 2.7-3.9 5780=78, 1.8/431=66...(11) Violated in 10 structures by 0.15 A. Peak 433 from nnoeabs.peaks (7.86, 7.96, 121.48 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + H ALA 89 OK 100 100 100 100 2.6-2.6 1491=100, 430/1711=44...(15) H PHE 83 - H ALA 89 far 0 93 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 434 from nnoeabs.peaks (3.81, 7.96, 121.48 ppm; 3.59 A): 3 out of 4 assignments used, quality = 1.00: * HA2 GLY 88 + H ALA 89 OK 100 100 100 100 3.2-3.3 3.6=100 HA3 GLY 88 + H ALA 89 OK 100 100 100 100 3.2-3.4 3.6=100 HB2 SER 90 + H ALA 89 OK 39 96 45 91 4.4-4.7 7573/2.9=47, 1716/4.5=36...(10) HA THR 116 - H LEU 114 far 0 69 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 435 from nnoeabs.peaks (3.81, 7.96, 121.48 ppm; 3.59 A): 3 out of 4 assignments used, quality = 1.00: * HA3 GLY 88 + H ALA 89 OK 100 100 100 100 3.2-3.4 3.6=100 HA2 GLY 88 + H ALA 89 OK 100 100 100 100 3.2-3.3 3.6=100 HB2 SER 90 + H ALA 89 OK 37 90 45 91 4.4-4.7 7573/2.9=45, 1717/4.5=36...(10) HA THR 116 - H LEU 114 far 0 76 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 436 from nnoeabs.peaks (7.96, 7.72, 110.55 ppm; 3.12 A): 2 out of 3 assignments used, quality = 0.98: * H ALA 89 + H SER 90 OK 93 100 100 93 2.3-2.5 1210/438=52, 1492=48...(14) H ARG 92 + H SER 90 OK 72 100 100 72 3.4-3.6 4.2/7570=23, 443=19...(12) HE ARG 85 - H SER 90 far 0 71 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 437 from nnoeabs.peaks (4.24, 7.72, 110.55 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 89 + H SER 90 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 438 from nnoeabs.peaks (1.44, 7.72, 110.55 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.97: * QB ALA 89 + H SER 90 OK 97 100 100 97 2.3-2.7 5784=73, 7571/3.0=32...(15) HB3 LEU 91 - H SER 90 far 0 97 0 - 5.8-5.9 HB2 LEU 93 - H SER 90 far 0 71 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 439 from nnoeabs.peaks (7.72, 7.75, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LEU 91 + H LEU 91 OK 73 73 - 100 Reference assignment not found: H SER 90 - H LEU 91 Peak 440 from nnoeabs.peaks (4.46, 7.75, 120.20 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: * HA SER 90 + H LEU 91 OK 99 100 100 99 3.5-3.6 3.6=97, 3.0/5787=31...(6) HA SER 113 - H LEU 91 far 0 73 0 - 9.6-10.8 Violated in 16 structures by 0.01 A. Peak 441 from nnoeabs.peaks (3.80, 7.75, 120.20 ppm; 3.79 A): 2 out of 3 assignments used, quality = 0.99: * HB2 SER 90 + H LEU 91 OK 98 100 100 98 2.5-2.8 4.4=62, 3.0/440=61...(10) HA2 GLY 88 + H LEU 91 OK 69 96 100 72 3.9-4.3 3.6/1494=25...(11) HA3 GLY 88 - H LEU 91 far 0 90 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 442 from nnoeabs.peaks (3.73, 7.75, 120.20 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.99: * HB3 SER 90 + H LEU 91 OK 96 100 100 96 3.9-4.1 3.0/440=59, 4.4=58...(9) HA CYS 87 + H LEU 91 OK 68 73 100 92 3.1-4.0 7585/1218=28...(15) HA3 GLY 86 - H LEU 91 far 0 96 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 443 from nnoeabs.peaks (7.75, 7.96, 116.66 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 91 + H ARG 92 OK 98 100 100 98 2.3-2.4 1494=56, 1218/4.2=41...(14) H SER 90 + H ARG 92 OK 59 73 100 80 3.4-3.6 436=32, 7570/4.2=22...(12) Violated in 0 structures by 0.00 A. Peak 444 from nnoeabs.peaks (4.51, 7.96, 116.66 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + H ARG 92 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 445 from nnoeabs.peaks (1.74, 7.96, 116.66 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 91 + H ARG 92 OK 100 100 100 100 2.6-2.9 4.2=100 HB3 LEU 55 - H ARG 92 far 0 89 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 446 from nnoeabs.peaks (1.43, 7.96, 116.66 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 91 + H ARG 92 OK 99 100 100 99 3.8-4.0 4.2=87, 4403/5792=55...(9) QB ALA 89 + H ARG 92 OK 53 97 100 55 4.7-4.9 438/436=29, 4.3/7591=12...(5) HG LEU 59 - H ARG 92 far 0 65 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 447 from nnoeabs.peaks (1.49, 7.96, 116.66 ppm; 3.67 A): 3 out of 6 assignments used, quality = 0.99: * HG LEU 91 + H ARG 92 OK 98 100 100 98 3.7-4.2 2.1/5792=57, 4376/3.6=51...(10) HG2 ARG 92 + H ARG 92 OK 52 81 70 92 3.3-4.9 4.9=41, 4419/3.0=27...(12) HG3 ARG 92 + H ARG 92 OK 31 85 40 92 3.4-4.9 4.9=41, 4419/3.0=27...(12) HG LEU 93 - H ARG 92 far 0 100 0 - 5.0-6.0 HB2 LEU 93 - H ARG 92 far 0 73 0 - 6.1-6.2 HG2 ARG 85 - H ARG 92 far 0 98 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 448 from nnoeabs.peaks (0.82, 7.96, 116.66 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + H ARG 92 OK 100 100 100 100 4.3-4.5 5792=100, 4401/3.6=77...(10) QD1 LEU 59 - H ARG 92 poor 14 68 20 - 4.9-7.2 QD1 LEU 93 - H ARG 92 far 0 95 0 - 5.8-6.0 Violated in 20 structures by 0.08 A. Peak 449 from nnoeabs.peaks (0.74, 7.96, 116.66 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 91 + H ARG 92 OK 100 100 100 100 4.4-4.7 2.1/5792=86, 5.0=82...(11) QD2 LEU 93 + H ARG 92 OK 95 97 100 99 3.3-3.8 4498/450=70, 7604/4.2=60...(11) QD1 LEU 84 - H ARG 92 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 450 from nnoeabs.peaks (7.96, 7.09, 119.22 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 92 + H LEU 93 OK 100 100 100 100 2.6-2.6 1495=75, 3.0/451=58...(21) H ALA 89 - H LEU 93 far 0 100 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 451 from nnoeabs.peaks (4.18, 7.09, 119.22 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.98: * HA ARG 92 + H LEU 93 OK 98 100 100 98 3.1-3.1 5794=87, 3.0/450=44...(11) Violated in 20 structures by 0.03 A. Peak 452 from nnoeabs.peaks (1.88, 7.09, 119.22 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 92 + H LEU 93 OK 99 100 100 99 3.9-4.0 4.2=73, 3.0/451=71...(8) HB2 LEU 84 - H LEU 93 far 0 65 0 - 8.6-10.2 HB2 LYS 119 - H LEU 93 far 0 98 0 - 9.1-10.0 Violated in 20 structures by 0.15 A. Peak 453 from nnoeabs.peaks (1.81, 7.09, 119.22 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 92 + H LEU 93 OK 100 100 100 100 4.0-4.1 4.2=86, 1.8/452=81...(8) Violated in 19 structures by 0.03 A. Peak 454 from nnoeabs.peaks (1.51, 7.09, 119.22 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.86: HG LEU 93 + H LEU 93 OK 86 87 100 99 2.9-3.7 3.0/1233=53, 2.1/4498=53...(14) HG LEU 91 - H LEU 93 far 0 81 0 - 4.5-4.8 HG3 ARG 92 - H LEU 93 far 0 100 0 - 5.0-5.9 ! HG2 ARG 92 - H LEU 93 far 0 100 0 - 5.0-5.8 Violated in 8 structures by 0.07 A. Peak 455 from nnoeabs.peaks (1.51, 7.09, 119.22 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.89: HG LEU 93 + H LEU 93 OK 89 90 100 99 2.9-3.7 3.0/1233=53, 2.1/4498=53...(14) HG LEU 91 - H LEU 93 far 0 85 0 - 4.5-4.8 ! HG3 ARG 92 - H LEU 93 far 0 100 0 - 5.0-5.9 HG2 ARG 92 - H LEU 93 far 0 100 0 - 5.0-5.8 Violated in 8 structures by 0.07 A. Peak 458 from nnoeabs.peaks (7.09, 8.54, 123.99 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + H GLU 94 OK 100 100 100 100 4.4-4.5 1496=100, 3.0/459=84...(8) QD PHE 83 - H GLU 94 far 0 78 0 - 9.2-10.1 HE ARG 92 - H GLU 94 far 0 92 0 - 9.4-11.5 Violated in 20 structures by 0.38 A. Peak 459 from nnoeabs.peaks (4.38, 8.54, 123.99 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 93 + H GLU 94 OK 99 100 100 99 2.6-2.8 5801=91, 3.0/461=30...(9) HB THR 116 - H GLU 94 far 0 97 0 - 4.3-6.1 Violated in 12 structures by 0.02 A. Peak 460 from nnoeabs.peaks (1.47, 8.54, 123.99 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 93 + H GLU 94 OK 100 100 100 100 2.0-2.4 3.0/459=67, 1.8/461=67...(12) HG LEU 93 + H GLU 94 OK 64 65 100 98 2.5-2.9 2.1/464=56, 2.1/463=52...(13) HG LEU 91 - H GLU 94 far 0 73 0 - 8.1-8.4 QB ALA 89 - H GLU 94 far 0 71 0 - 9.5-10.1 HG2 LYS 109 - H GLU 94 far 0 92 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 461 from nnoeabs.peaks (1.38, 8.54, 123.99 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 93 + H GLU 94 OK 100 100 100 100 3.5-3.8 3.0/459=73, 4.4=57...(10) QG2 THR 121 - H GLU 94 far 0 99 0 - 8.7-9.9 Violated in 6 structures by 0.01 A. Peak 462 from nnoeabs.peaks (1.49, 8.54, 123.99 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 93 + H GLU 94 OK 99 100 100 99 2.5-2.9 2.1/464=57, 2.1/463=53...(13) HB2 LEU 93 + H GLU 94 OK 65 65 100 100 2.0-2.4 1.8/461=68, 3.0/459=68...(12) HG LEU 91 - H GLU 94 far 0 100 0 - 8.1-8.4 HG3 ARG 92 - H GLU 94 far 0 90 0 - 8.2-9.3 HG2 ARG 92 - H GLU 94 far 0 87 0 - 8.3-8.8 HG2 LYS 109 - H GLU 94 far 0 96 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 463 from nnoeabs.peaks (0.76, 8.54, 123.99 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + H GLU 94 OK 100 100 100 100 3.9-4.0 5805=85, 2.1/464=76...(12) QD1 LEU 91 - H GLU 94 far 0 97 0 - 6.0-6.2 QD1 LEU 84 - H GLU 94 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 464 from nnoeabs.peaks (0.83, 8.54, 123.99 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 93 + H GLU 94 OK 100 100 100 100 1.9-3.3 5806=90, 2.1/463=66...(11) QD2 LEU 91 - H GLU 94 far 0 95 0 - 7.6-7.9 QG1 VAL 115 - H GLU 94 far 0 100 0 - 8.6-9.9 QD2 LEU 114 - H GLU 94 far 0 76 0 - 8.7-9.8 QD1 LEU 59 - H GLU 94 far 0 95 0 - 8.9-12.0 QD2 LEU 55 - H GLU 94 far 0 85 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 465 from nnoeabs.peaks (8.54, 8.40, 115.99 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + H THR 95 OK 100 100 100 100 4.4-4.5 1497=90, 3.0/466=86...(7) Violated in 20 structures by 0.39 A. Peak 466 from nnoeabs.peaks (4.27, 8.40, 115.99 ppm; 2.65 A): 1 out of 2 assignments used, quality = 0.92: * HA GLU 94 + H THR 95 OK 92 100 100 92 2.6-2.7 5807=73, 2.9/468=28...(7) HB3 SER 113 - H THR 95 far 0 63 0 - 6.0-8.2 Violated in 13 structures by 0.02 A. Peak 467 from nnoeabs.peaks (2.00, 8.40, 115.99 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 94 + H THR 95 OK 100 100 100 100 2.1-2.5 2.9/466=77, 5808=76...(8) Violated in 0 structures by 0.00 A. Peak 468 from nnoeabs.peaks (1.95, 8.40, 115.99 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 94 + H THR 95 OK 100 100 100 100 3.6-3.8 5809=84, 2.9/466=76...(7) HB2 LYS 109 - H THR 95 far 0 90 0 - 5.7-6.7 Violated in 5 structures by 0.02 A. Peak 469 from nnoeabs.peaks (2.24, 8.40, 115.99 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + H THR 95 OK 100 100 100 100 2.4-4.0 3.0/468=66, 3.0/467=66...(9) HG3 GLU 94 + H THR 95 OK 57 57 100 99 3.5-3.9 3.0/468=66, 3.0/467=66...(8) HB2 CYS 87 - H THR 95 far 0 57 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 470 from nnoeabs.peaks (2.27, 8.40, 115.99 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.99: * HG3 GLU 94 + H THR 95 OK 99 100 100 99 3.5-3.9 3.0/468=58, 3.0/467=57...(8) HG2 GLU 94 + H THR 95 OK 56 57 100 98 2.4-4.0 3.0/468=58, 3.0/467=57...(9) HB2 CYS 87 - H THR 95 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 471 from nnoeabs.peaks (8.40, 7.39, 117.52 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H THR 95 + H PHE 96 OK 100 100 100 100 4.3-4.4 1498=94, 3.0/472=75...(5) H ILE 80 - H PHE 96 far 0 71 0 - 10.0-10.4 Violated in 20 structures by 0.17 A. Peak 472 from nnoeabs.peaks (4.55, 7.39, 117.52 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 95 + H PHE 96 OK 100 100 100 100 2.3-2.7 3.6=92, 3.0/473=61...(6) HA GLU 82 - H PHE 96 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 473 from nnoeabs.peaks (3.89, 7.39, 117.52 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 95 + H PHE 96 OK 98 100 100 98 1.9-2.6 5813=82, 2.1/474=48...(11) HB2 SER 112 - H PHE 96 far 0 100 0 - 7.5-10.3 HB3 SER 112 - H PHE 96 far 0 100 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 474 from nnoeabs.peaks (0.97, 7.39, 117.52 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 95 + H PHE 96 OK 100 100 100 100 3.3-3.6 5814=87, 2.1/473=79...(10) QD1 LEU 101 - H PHE 96 far 0 97 0 - 8.1-9.3 Violated in 7 structures by 0.01 A. Peak 475 from nnoeabs.peaks (7.39, 9.21, 119.92 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + H ASP 97 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 476 from nnoeabs.peaks (4.81, 9.21, 119.92 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.97: * HA PHE 96 + H ASP 97 OK 97 100 100 97 2.5-2.6 3.6=72, 3.0/477=46...(8) Violated in 0 structures by 0.00 A. Peak 477 from nnoeabs.peaks (3.52, 9.21, 119.92 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: * HB2 PHE 96 + H ASP 97 OK 99 100 100 99 2.1-2.2 1.8/478=68, 5816=65...(11) HA LEU 84 - H ASP 97 far 0 90 0 - 8.7-9.6 HB2 PHE 83 - H ASP 97 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 478 from nnoeabs.peaks (2.93, 9.21, 119.92 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 96 + H ASP 97 OK 99 100 100 99 3.5-3.7 1.8/477=77, 5817=67...(8) HB2 ASN 106 - H ASP 97 far 0 63 0 - 5.5-6.3 Violated in 13 structures by 0.03 A. Peak 481 from nnoeabs.peaks (7.27, 9.21, 119.92 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 96 + H ASP 97 OK 100 100 100 100 2.7-3.2 2.4/477=73, 2.4/478=70...(13) QE PHE 96 - H ASP 97 far 0 76 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 482 from nnoeabs.peaks (9.21, 9.21, 128.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H ALA 98 + H ALA 98 OK 100 100 - 100 Reference assignment not found: H ASP 97 - H ALA 98 Peak 483 from nnoeabs.peaks (4.84, 9.21, 128.57 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.92: * HA ASP 97 + H ALA 98 OK 92 100 100 92 2.1-2.2 3.6=65, 7663/2.9=33...(6) Violated in 0 structures by 0.00 A. Peak 484 from nnoeabs.peaks (2.79, 9.21, 128.57 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 97 + H ALA 98 OK 100 100 100 100 3.2-4.3 3.0/483=80, 1.8/485=76...(8) HB2 CYS 76 - H ALA 98 far 0 63 0 - 9.7-11.0 Violated in 2 structures by 0.01 A. Peak 485 from nnoeabs.peaks (2.60, 9.21, 128.57 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + H ALA 98 OK 100 100 100 100 4.0-4.4 3.0/483=80, 1.8/484=77...(9) Violated in 19 structures by 0.11 A. Peak 486 from nnoeabs.peaks (9.21, 8.79, 113.48 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 98 + H ASN 99 OK 99 100 100 99 2.6-2.9 1501=85, 2.9/488=63...(10) H ASP 97 - H ASN 99 far 0 100 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 487 from nnoeabs.peaks (4.13, 8.79, 113.48 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 98 + H ASN 99 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 488 from nnoeabs.peaks (1.42, 8.79, 113.48 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 98 + H ASN 99 OK 99 100 100 99 2.5-2.9 3.5=88, 2.9/486=47...(11) HB3 LEU 101 - H ASN 99 far 0 90 0 - 4.9-5.6 HB VAL 110 - H ASN 99 far 0 60 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 489 from nnoeabs.peaks (8.79, 8.22, 121.30 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 99 + H ASP 100 OK 100 100 100 100 2.5-2.8 1502=100, 1263/491=49...(10) H GLU 15 - H MET 11 far 0 80 0 - 7.0-9.6 Violated in 0 structures by 0.00 A. Peak 490 from nnoeabs.peaks (4.56, 8.22, 121.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + H ASP 100 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 491 from nnoeabs.peaks (2.84, 8.22, 121.30 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 99 + H ASP 100 OK 97 100 100 97 2.3-3.1 5827=68, 1263/1502=66...(5) HB3 PHE 107 - H ASP 100 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 492 from nnoeabs.peaks (2.72, 8.22, 121.30 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASN 99 + H ASP 100 OK 100 100 100 100 3.7-4.2 5828=97, 1.8/491=89...(6) HB3 ASN 106 + H ASP 100 OK 73 100 80 92 4.9-5.5 7806/2.9=53, 7804/3.8=48...(5) HB3 ASN 108 - H MET 11 far 0 94 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 495 from nnoeabs.peaks (8.22, 6.97, 115.79 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * H ASP 100 + H LEU 101 OK 99 100 100 99 2.4-2.8 1503=82, 3.6/6178=37...(12) Violated in 0 structures by 0.00 A. Peak 496 from nnoeabs.peaks (4.35, 6.97, 115.79 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 100 + H LEU 101 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLN 105 - H LEU 101 far 0 63 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 497 from nnoeabs.peaks (2.89, 6.97, 115.79 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASP 100 + H LEU 101 OK 99 100 100 99 3.8-4.1 4.3=87, 1.8/498=73...(5) HB2 ASN 106 - H LEU 101 far 0 99 0 - 6.5-6.9 Violated in 2 structures by 0.00 A. Peak 498 from nnoeabs.peaks (3.12, 6.97, 115.79 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 100 + H LEU 101 OK 100 100 100 100 2.6-4.1 4.3=95, 1.8/497=80...(7) HB2 PHE 107 - H LEU 101 far 0 100 0 - 6.7-7.6 HD3 ARG 81 - H LEU 101 far 0 93 0 - 8.6-13.6 HB3 CYS 76 - H LEU 101 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 499 from nnoeabs.peaks (6.97, 8.48, 119.10 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 101 + H TYR 102 OK 100 100 100 100 2.3-2.5 1504=100, 1273/501=42...(15) QE PHE 107 - H TYR 102 far 0 89 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 500 from nnoeabs.peaks (4.49, 8.48, 119.10 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + H TYR 102 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 501 from nnoeabs.peaks (2.10, 8.48, 119.10 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + H TYR 102 OK 100 100 100 100 3.9-4.1 4.6=69, 1273/1504=61...(13) HB2 GLN 105 - H TYR 102 far 0 76 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 502 from nnoeabs.peaks (1.44, 8.48, 119.10 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 101 + H TYR 102 OK 100 100 100 100 2.5-2.8 1.8/501=78, 4.6=72...(15) QB ALA 98 + H TYR 102 OK 90 90 100 99 3.8-4.3 7655=69, 7566/1504=47...(11) HD2 LYS 46 - H TYR 102 far 0 85 0 - 5.7-8.8 HB3 LEU 45 - H TYR 102 far 0 97 0 - 6.8-7.8 HB2 LEU 51 - H TYR 102 far 0 85 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 503 from nnoeabs.peaks (1.62, 8.48, 119.10 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + H TYR 102 OK 100 100 100 100 2.9-3.4 2.1/505=81, 2.1/504=79...(11) HB3 GLN 42 - H TYR 102 far 0 89 0 - 6.1-9.7 HG LEU 51 - H TYR 102 far 0 92 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 504 from nnoeabs.peaks (0.99, 8.48, 119.10 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 101 + H TYR 102 OK 100 100 100 100 3.8-4.1 5836=83, 4673/3.6=76...(14) Violated in 0 structures by 0.00 A. Peak 505 from nnoeabs.peaks (1.03, 8.48, 119.10 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + H TYR 102 OK 100 100 100 100 4.0-4.4 5837=78, 2.1/504=72...(14) Violated in 2 structures by 0.00 A. Peak 506 from nnoeabs.peaks (8.48, 7.89, 110.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + H GLN 103 OK 100 100 100 100 2.7-2.9 1505=85, 1281/509=46...(12) Violated in 0 structures by 0.00 A. Peak 507 from nnoeabs.peaks (4.05, 7.89, 110.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + H GLN 103 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 508 from nnoeabs.peaks (3.04, 7.89, 110.72 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 102 + H GLN 103 OK 100 100 100 100 3.4-3.8 1.8/509=80, 4.6=67...(9) HE3 LYS 109 - H GLN 103 far 0 92 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 509 from nnoeabs.peaks (3.00, 7.89, 110.72 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 102 + H GLN 103 OK 100 100 100 100 2.2-2.6 1.8/508=71, 6182/1738=62...(10) HE3 LYS 109 - H GLN 103 far 0 63 0 - 9.5-13.2 HA VAL 110 - H GLN 103 far 0 92 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 511 from nnoeabs.peaks (7.22, 7.89, 110.72 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + H GLN 103 OK 100 100 100 100 3.9-4.2 4736=100, 2.5/509=76...(16) QE PHE 96 - H GLN 103 far 0 78 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 512 from nnoeabs.peaks (7.89, 7.47, 107.96 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H GLY 104 OK 100 100 100 100 2.3-2.5 1506=100, 1287/4.4=35...(11) Violated in 0 structures by 0.00 A. Peak 513 from nnoeabs.peaks (4.27, 7.47, 107.96 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + H GLY 104 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 514 from nnoeabs.peaks (2.37, 7.47, 107.96 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + H GLY 104 OK 100 100 100 100 4.2-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 515 from nnoeabs.peaks (1.98, 7.47, 107.96 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 103 + H GLY 104 OK 100 100 100 100 3.2-3.7 4.4=100 HB2 LYS 46 - H GLY 104 far 5 92 5 - 5.4-8.0 HG LEU 45 - H GLY 104 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 517 from nnoeabs.peaks (2.52, 7.47, 107.96 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + H GLY 104 OK 100 100 100 100 4.4-4.6 5847=99, 4721/3.6=86...(4) HE3 LYS 46 - H GLY 104 far 12 83 15 - 5.1-8.7 Violated in 0 structures by 0.00 A. Peak 520 from nnoeabs.peaks (7.47, 8.09, 117.34 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.97: * H GLY 104 + H GLN 105 OK 97 100 100 97 2.4-3.2 1507=90, 1506/7765=36...(5) H LYS 109 - H GLN 105 far 0 100 0 - 7.1-8.4 H ALA 43 - H GLN 105 far 0 81 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 521 from nnoeabs.peaks (3.71, 8.09, 117.34 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + H GLN 105 OK 100 100 100 100 2.5-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 522 from nnoeabs.peaks (3.86, 8.09, 117.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 104 + H GLN 105 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 523 from nnoeabs.peaks (8.09, 8.63, 115.99 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H ASN 106 OK 100 100 100 100 1.9-2.7 1508=93, 2.9/5850=66...(8) Violated in 0 structures by 0.00 A. Peak 524 from nnoeabs.peaks (4.38, 8.63, 115.99 ppm; 3.13 A): 2 out of 2 assignments used, quality = 0.99: * HA GLN 105 + H ASN 106 OK 98 100 100 98 3.4-3.5 5850=82, 2.9/523=40...(8) HA ASP 100 + H ASN 106 OK 55 63 100 87 2.4-2.8 7690=30, 7805/3.9=21...(12) Violated in 0 structures by 0.00 A. Peak 525 from nnoeabs.peaks (2.08, 8.63, 115.99 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 105 + H ASN 106 OK 100 100 100 100 3.7-4.0 4.1=89, 1.8/526=73...(10) HB2 LEU 101 - H ASN 106 far 0 76 0 - 5.9-6.2 HB3 GLU 38 - H ASN 106 far 0 89 0 - 8.8-12.0 Violated in 17 structures by 0.02 A. Peak 526 from nnoeabs.peaks (1.82, 8.63, 115.99 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 105 + H ASN 106 OK 100 100 100 100 2.7-3.0 4.1=95, 1.8/525=78...(9) Violated in 0 structures by 0.00 A. Peak 527 from nnoeabs.peaks (2.28, 8.63, 115.99 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + H ASN 106 OK 99 100 100 99 4.4-4.8 3.0/525=63, 3.0/526=62...(7) HG3 GLN 105 + H ASN 106 OK 89 100 90 99 4.6-5.1 3.0/525=63, 3.0/526=62...(7) Violated in 20 structures by 0.07 A. Peak 528 from nnoeabs.peaks (2.28, 8.63, 115.99 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 105 + H ASN 106 OK 99 100 100 99 4.4-4.8 3.0/525=63, 3.0/526=62...(7) * HG3 GLN 105 + H ASN 106 OK 89 100 90 99 4.6-5.1 3.0/525=63, 3.0/526=62...(7) Violated in 20 structures by 0.07 A. Peak 531 from nnoeabs.peaks (8.63, 8.95, 121.79 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + H PHE 107 OK 100 100 100 100 2.9-3.7 1509=100, 5850/7809=45...(5) Violated in 0 structures by 0.00 A. Peak 532 from nnoeabs.peaks (4.65, 8.95, 121.79 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + H PHE 107 OK 100 100 100 100 2.2-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 533 from nnoeabs.peaks (2.90, 8.95, 121.79 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + H PHE 107 OK 99 100 100 99 3.9-4.3 4.5=96, 3.9/1509=60 HB2 ASP 100 + H PHE 107 OK 70 99 100 71 4.5-5.1 4804/3.6=32...(4) HB3 PHE 96 - H PHE 107 far 0 63 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 534 from nnoeabs.peaks (2.72, 8.95, 121.79 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 106 + H PHE 107 OK 100 100 100 100 4.5-4.6 4.5=100 HB3 ASN 108 - H PHE 107 far 10 100 10 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 537 from nnoeabs.peaks (8.95, 8.84, 116.35 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.97: * H PHE 107 + H ASN 108 OK 97 100 100 97 2.3-2.7 1510=71, 3.6/7830=43...(6) Violated in 0 structures by 0.00 A. Peak 538 from nnoeabs.peaks (4.01, 8.84, 116.35 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 107 + H ASN 108 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 539 from nnoeabs.peaks (3.11, 8.84, 116.35 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PHE 107 + H ASN 108 OK 99 100 100 99 4.0-4.1 4.6=91, 1.8/540=84, 1311/537=64 HB3 ASP 100 - H ASN 108 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 540 from nnoeabs.peaks (2.84, 8.84, 116.35 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.97: * HB3 PHE 107 + H ASN 108 OK 97 100 100 97 2.8-3.0 5860=78, 1.8/539=70, 1312/537=58 Violated in 0 structures by 0.00 A. Peak 543 from nnoeabs.peaks (7.19, 8.84, 116.35 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + H ASN 108 OK 100 100 100 100 3.8-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 544 from nnoeabs.peaks (8.84, 7.48, 119.90 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H LYS 109 OK 100 100 100 100 2.8-2.9 1511=100, 1318/546=48...(7) Violated in 0 structures by 0.00 A. Peak 545 from nnoeabs.peaks (4.14, 7.48, 119.90 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 108 + H LYS 109 OK 100 100 100 100 3.5-3.5 3.6=100 HB2 SER 113 - H LYS 109 far 0 97 0 - 6.7-8.0 HA ALA 98 - H LYS 109 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 546 from nnoeabs.peaks (2.79, 7.48, 119.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASN 108 + H LYS 109 OK 99 100 100 99 2.7-3.8 5865=93, 1318/1511=60...(4) HB2 ASP 97 - H LYS 109 far 0 100 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 547 from nnoeabs.peaks (2.73, 7.48, 119.90 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: * HB3 ASN 108 + H LYS 109 OK 97 100 100 97 4.0-4.1 1.8/546=72, 1319/1511=57...(5) HB3 ASN 106 + H LYS 109 OK 79 100 85 93 4.6-4.8 1.8/7808=51, 5866=44...(9) Violated in 3 structures by 0.00 A. Peak 549 from nnoeabs.peaks (6.97, 7.48, 119.90 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: * HD22 ASN 108 + H LYS 109 OK 99 100 100 99 3.0-4.0 3.5/546=78, 1321/1511=62...(9) QE PHE 107 - H LYS 109 far 0 93 0 - 6.6-7.1 H LEU 101 - H LYS 109 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 550 from nnoeabs.peaks (7.48, 6.79, 121.06 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + H VAL 110 OK 100 100 100 100 2.4-2.6 1512=100, 1325/553=40...(12) H GLY 104 - H VAL 110 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 551 from nnoeabs.peaks (4.05, 6.79, 121.06 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + H VAL 110 OK 100 100 100 100 3.5-3.6 3.6=100 HA SER 112 - H VAL 110 far 0 99 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 552 from nnoeabs.peaks (1.94, 6.79, 121.06 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + H VAL 110 OK 100 100 100 100 3.7-4.1 5868=83, 1.8/5869=67...(8) HB2 GLU 38 - H VAL 110 far 0 100 0 - 9.5-11.2 Violated in 11 structures by 0.02 A. Peak 553 from nnoeabs.peaks (1.86, 6.79, 121.06 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 109 + H VAL 110 OK 100 100 100 100 2.5-3.0 5869=75, 1325/1512=68...(8) HG LEU 84 - H VAL 110 far 0 78 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 554 from nnoeabs.peaks (1.48, 6.79, 121.06 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 109 + H VAL 110 OK 100 100 100 100 3.9-4.9 2.9/553=79, 1326/1512=79...(7) QB ALA 14 - H VAL 110 far 0 92 0 - 7.7-8.5 HB3 LEU 114 - H VAL 110 far 0 83 0 - 9.1-9.5 Violated in 12 structures by 0.03 A. Peak 555 from nnoeabs.peaks (1.55, 6.79, 121.06 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + H VAL 110 OK 100 100 100 100 3.8-4.9 5871=91, 1327/1512=87...(7) Violated in 0 structures by 0.00 A. Peak 557 from nnoeabs.peaks (1.77, 6.79, 121.06 ppm; 5.24 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 109 + H VAL 110 OK 100 100 100 100 4.9-6.0 4941/3.6=84, 3.9/553=77...(6) HD2 LYS 109 + H VAL 110 OK 90 100 90 100 4.9-6.2 3.9/553=77, 3.0/554=77...(5) HG2 GLN 42 - H VAL 110 far 0 99 0 - 6.7-9.6 HB2 LEU 45 - H VAL 110 far 0 96 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 560 from nnoeabs.peaks (6.79, 7.70, 118.61 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H LEU 111 OK 100 100 100 100 2.4-2.7 1513=100, 1334/5877=48...(13) HE21 GLN 42 - H LEU 111 far 0 71 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 561 from nnoeabs.peaks (2.98, 7.70, 118.61 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + H LEU 111 OK 100 100 100 100 3.4-3.6 3.5=100 HB2 ASN 12 - H LEU 111 far 0 100 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 562 from nnoeabs.peaks (1.39, 7.70, 118.61 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 111 + H LEU 111 OK 99 100 100 100 2.5-3.1 4997=81, 1.8/1340=71...(14) * HB VAL 110 + H LEU 111 OK 99 100 100 99 2.3-3.1 5877=74, 2.1/5878=53...(9) Violated in 0 structures by 0.00 A. Peak 563 from nnoeabs.peaks (0.14, 7.70, 118.61 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + H LEU 111 OK 100 100 100 100 3.5-4.0 5878=100, 2.1/5877=83...(11) QD2 LEU 51 - H LEU 111 far 0 83 0 - 6.5-7.5 QD2 LEU 84 - H LEU 111 far 0 100 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 564 from nnoeabs.peaks (0.01, 7.70, 118.61 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + H LEU 111 OK 100 100 100 100 3.5-3.9 4.3=93, 2.1/5877=81...(9) Violated in 0 structures by 0.00 A. Peak 565 from nnoeabs.peaks (7.70, 8.03, 112.26 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 111 + H SER 112 OK 99 100 100 99 2.6-3.0 1514=69, 1340/568=49...(12) Violated in 0 structures by 0.00 A. Peak 566 from nnoeabs.peaks (3.61, 8.03, 112.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 111 + H SER 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 115 - H SER 112 far 0 97 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 567 from nnoeabs.peaks (1.39, 8.03, 112.26 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 111 + H SER 112 OK 99 100 100 99 2.1-3.7 1.8/568=73, 5881=71...(12) HB VAL 110 - H SER 112 far 0 100 0 - 5.1-5.7 Violated in 2 structures by 0.03 A. Peak 568 from nnoeabs.peaks (1.21, 8.03, 112.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LEU 111 + H SER 112 OK 99 100 100 99 2.2-3.5 1.8/567=69, 5882=65...(11) QG2 VAL 18 - H SER 112 far 0 99 0 - 9.6-10.3 Violated in 9 structures by 0.04 A. Peak 569 from nnoeabs.peaks (0.75, 8.03, 112.26 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 111 + H SER 112 OK 100 100 100 100 3.2-4.5 3.0/568=76, 3.0/567=75...(11) QD2 LEU 111 + H SER 112 OK 87 87 100 100 4.0-4.6 3.1/568=73, 3.1/567=72...(11) QD1 LEU 114 - H SER 112 far 0 65 0 - 5.7-6.1 QD2 LEU 93 - H SER 112 far 0 100 0 - 8.5-9.5 QD1 LEU 91 - H SER 112 far 0 99 0 - 9.3-10.7 QD1 LEU 84 - H SER 112 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 570 from nnoeabs.peaks (0.80, 8.03, 112.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + H SER 112 OK 100 100 100 100 3.6-4.5 5884=85, 5021/568=79...(9) Violated in 17 structures by 0.11 A. Peak 571 from nnoeabs.peaks (0.73, 8.03, 112.26 ppm; 4.28 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 111 + H SER 112 OK 100 100 100 100 4.0-4.6 3.1/568=75, 3.1/567=74...(11) HG LEU 111 + H SER 112 OK 87 87 100 100 3.2-4.5 3.0/568=78, 3.0/567=77...(11) QD1 LEU 114 - H SER 112 far 0 98 0 - 5.7-6.1 QD2 LEU 54 - H SER 112 far 0 68 0 - 8.4-8.9 QD2 LEU 93 - H SER 112 far 0 78 0 - 8.5-9.5 QD1 LEU 91 - H SER 112 far 0 97 0 - 9.3-10.7 QD1 LEU 84 - H SER 112 far 0 92 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 572 from nnoeabs.peaks (8.03, 7.58, 117.75 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: * H SER 112 + H SER 113 OK 99 100 100 99 2.7-2.8 1515=91, 3.9/575=36...(12) H THR 116 - H SER 113 far 0 92 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 573 from nnoeabs.peaks (4.06, 7.58, 117.75 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 112 + H SER 113 OK 100 100 100 100 3.4-3.5 3.6=96, 3.0/572=61...(10) HA LYS 109 + H SER 113 OK 26 99 30 86 4.1-4.9 6208/575=49, 6210=46...(5) HA TYR 102 - H CYS 76 far 0 84 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 574 from nnoeabs.peaks (3.89, 7.58, 117.75 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.88: HB3 SER 112 + H SER 113 OK 88 100 100 88 3.0-4.1 3.9/572=37, 5887=36...(6) ! HB2 SER 112 - H SER 113 far 15 100 15 - 3.0-4.4 HB3 ASN 79 - H CYS 76 far 0 88 0 - 6.0-6.9 HB2 SER 13 - H SER 113 far 0 78 0 - 7.0-8.2 HB THR 95 - H SER 113 far 0 100 0 - 7.9-9.0 HD2 PRO 68 - H CYS 76 far 0 71 0 - 9.4-10.3 Violated in 15 structures by 0.15 A. Peak 575 from nnoeabs.peaks (3.89, 7.58, 117.75 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.88: * HB3 SER 112 + H SER 113 OK 88 100 100 88 3.0-4.1 3.9/572=37, 5888=36...(6) HB2 SER 112 - H SER 113 far 15 100 15 - 3.0-4.4 HB3 ASN 79 - H CYS 76 far 0 89 0 - 6.0-6.9 HB2 SER 13 - H SER 113 far 0 83 0 - 7.0-8.2 HB THR 95 - H SER 113 far 0 100 0 - 7.9-9.0 HD2 PRO 68 - H CYS 76 far 0 66 0 - 9.4-10.3 Violated in 15 structures by 0.15 A. Peak 576 from nnoeabs.peaks (7.58, 7.97, 121.40 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + H LEU 114 OK 100 100 100 100 2.5-2.7 1516=100, 1350/578=41...(15) HE3 TRP 20 - H LEU 114 far 0 60 0 - 6.6-7.0 H LYS 119 - H LEU 114 far 0 87 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 577 from nnoeabs.peaks (4.44, 7.97, 121.40 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 113 + H LEU 114 OK 100 100 100 100 3.5-3.6 3.6=100 HA SER 90 + H ALA 89 OK 58 60 100 97 5.0-5.1 7571/2.9=47, 3.0/436=42...(12) Violated in 0 structures by 0.00 A. Peak 578 from nnoeabs.peaks (4.15, 7.97, 121.40 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HB2 SER 113 + H LEU 114 OK 100 100 100 100 2.5-3.7 5890=79, 1350/1516=66...(11) HA PHE 83 - H ALA 89 far 0 89 0 - 7.4-8.1 HA ASN 108 - H LEU 114 far 0 97 0 - 7.8-8.3 HA ILE 63 - H ALA 89 far 0 78 0 - 8.4-10.3 HA PHE 83 - H LEU 114 far 0 100 0 - 9.8-11.3 HA GLU 56 - H ALA 89 far 0 76 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 579 from nnoeabs.peaks (4.30, 7.97, 121.40 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 114 + H LEU 114 OK 100 100 100 100 2.8-2.9 3.0=100 * HB3 SER 113 + H LEU 114 OK 96 100 100 96 2.7-4.1 1.8/578=56, 1351/1516=52...(10) HA GLU 94 - H ALA 89 far 0 51 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 580 from nnoeabs.peaks (7.97, 8.37, 121.97 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + H VAL 115 OK 100 100 100 100 2.3-2.6 1517=100, 1354/582=49...(12) H THR 17 - H VAL 115 far 0 78 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 581 from nnoeabs.peaks (4.29, 8.37, 121.97 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 114 + H VAL 115 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 113 - H VAL 115 far 5 100 5 - 4.9-6.0 Violated in 0 structures by 0.00 A. Peak 582 from nnoeabs.peaks (2.08, 8.37, 121.97 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LEU 114 + H VAL 115 OK 99 100 100 99 2.3-2.9 1.8/583=51, 1354/1517=51...(12) HB2 GLN 16 - H VAL 115 far 0 100 0 - 7.6-10.0 HG LEU 21 - H VAL 115 far 0 100 0 - 7.6-8.8 HB3 GLN 16 - H VAL 115 far 0 100 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 583 from nnoeabs.peaks (1.50, 8.37, 121.97 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 114 + H VAL 115 OK 100 100 100 100 3.7-4.1 1.8/582=93, 4.6=81...(12) HG LEU 93 - H VAL 115 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 584 from nnoeabs.peaks (1.98, 8.37, 121.97 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 114 + H VAL 115 OK 100 100 100 100 3.5-3.8 3.0/582=79, 1356/1517=78...(16) HB2 LEU 41 - H VAL 115 far 0 100 0 - 8.1-9.6 HB2 GLU 94 - H VAL 115 far 0 87 0 - 8.9-11.0 HB3 GLU 94 - H VAL 115 far 0 68 0 - 9.1-10.8 HG LEU 45 - H VAL 115 far 0 99 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 585 from nnoeabs.peaks (0.85, 8.37, 121.97 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 114 + H VAL 115 OK 100 100 100 100 4.3-4.4 5896=63, 3.1/582=58...(14) QG1 VAL 115 + H VAL 115 OK 78 78 100 100 3.7-3.8 2.1/5113=85, 2.1/1361=79...(10) QD1 LEU 93 - H VAL 115 far 0 76 0 - 5.4-6.0 QD2 LEU 55 - H VAL 115 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 586 from nnoeabs.peaks (0.72, 8.37, 121.97 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 114 + H VAL 115 OK 100 100 100 100 4.1-4.6 3.1/582=77, 2.1/5896=77...(11) HG LEU 111 + H VAL 115 OK 51 65 95 82 4.0-6.2 4.3/6224=43, 4.9/7925=38...(8) QD2 LEU 111 - H VAL 115 far 0 98 0 - 5.4-6.3 QD2 LEU 54 - H VAL 115 far 0 89 0 - 5.5-6.1 QD1 LEU 91 - H VAL 115 far 0 83 0 - 7.1-7.8 Violated in 1 structures by 0.00 A. Peak 587 from nnoeabs.peaks (8.37, 8.02, 118.37 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 115 + H THR 116 OK 100 100 100 100 2.7-2.9 1518=100, 1361/589=52...(9) H VAL 115 - H THR 17 far 0 72 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 588 from nnoeabs.peaks (3.62, 8.02, 118.37 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 115 + H THR 116 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 115 - H THR 17 far 0 72 0 - 5.6-6.6 HA LEU 111 - H THR 116 far 0 97 0 - 6.1-7.2 HA LEU 111 - H THR 17 far 0 67 0 - 7.2-7.9 HA LEU 41 - H THR 17 far 0 42 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 589 from nnoeabs.peaks (2.14, 8.02, 118.37 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 115 + H THR 116 OK 100 100 100 100 2.1-2.7 5899=92, 2.1/5900=58...(8) HB3 GLU 15 - H THR 17 far 0 72 0 - 4.9-5.6 HB VAL 115 - H THR 17 far 0 72 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 590 from nnoeabs.peaks (0.83, 8.02, 118.37 ppm; 3.56 A): 2 out of 12 assignments used, quality = 1.00: * QG1 VAL 115 + H THR 116 OK 99 100 100 99 3.3-3.7 5900=74, 2.1/589=67...(7) QD1 LEU 93 + H THR 116 OK 90 100 100 90 3.9-4.3 7988/5126=50...(6) QG1 VAL 115 - H THR 17 far 0 72 0 - 5.2-6.1 QD2 LEU 114 - H THR 116 far 0 78 0 - 5.4-6.1 HB2 ASN 118 - H THR 116 far 0 99 0 - 5.6-6.4 HB2 ASN 118 - H THR 17 far 0 69 0 - 7.0-8.7 QD2 LEU 114 - H THR 17 far 0 49 0 - 7.7-8.0 QD2 LEU 91 - H THR 116 far 0 93 0 - 7.8-8.6 QD1 ILE 22 - H THR 17 far 0 36 0 - 7.9-8.3 QD1 LEU 59 - H THR 116 far 0 96 0 - 9.3-12.0 HG13 ILE 22 - H THR 17 far 0 69 0 - 9.5-10.1 QD2 LEU 55 - H THR 116 far 0 87 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 591 from nnoeabs.peaks (0.92, 8.02, 118.37 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 115 + H THR 116 OK 100 100 100 100 3.4-3.7 2.1/589=75, 4.3=69...(8) QD1 LEU 41 + H THR 17 OK 59 69 90 95 3.8-5.0 8265/4.0=52, 6757/4.0=38...(10) QG2 VAL 115 - H THR 17 far 4 72 5 - 4.4-5.2 QD1 LEU 117 - H THR 116 far 0 92 0 - 6.2-6.5 QD2 LEU 27 - H THR 17 far 0 72 0 - 7.0-7.9 QD1 LEU 41 - H THR 116 far 0 99 0 - 8.1-9.3 QD1 LEU 55 - H THR 116 far 0 97 0 - 8.8-9.8 QD1 LEU 126 - H THR 116 far 0 90 0 - 9.2-11.1 QD1 LEU 27 - H THR 17 far 0 72 0 - 9.4-10.4 QG2 ILE 22 - H THR 17 far 0 72 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 592 from nnoeabs.peaks (8.02, 8.66, 122.46 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H THR 116 + H LEU 117 OK 100 100 100 100 2.4-2.8 1519=99, 1366/594=50...(10) H SER 112 - H LEU 117 far 0 92 0 - 7.5-8.2 H THR 17 - H LEU 117 far 0 73 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 593 from nnoeabs.peaks (3.83, 8.66, 122.46 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 116 + H LEU 117 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 119 - H LEU 117 far 0 100 0 - 6.9-7.1 HA2 GLY 88 - H LEU 117 far 0 83 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 594 from nnoeabs.peaks (4.37, 8.66, 122.46 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 116 + H LEU 117 OK 100 100 100 100 2.4-2.9 5903=85, 2.1/595=60...(9) HA LEU 93 - H LEU 117 far 0 97 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 595 from nnoeabs.peaks (1.27, 8.66, 122.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 116 + H LEU 117 OK 100 100 100 100 3.5-3.7 4.3=88, 2.1/594=79...(13) HG LEU 54 - H LEU 117 far 0 95 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 596 from nnoeabs.peaks (8.66, 7.74, 118.75 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 117 + H ASN 118 OK 100 100 100 100 2.7-2.9 1520=83, 1371/599=45...(15) H VAL 120 + H ASN 118 OK 94 97 100 97 4.1-4.3 1794=79, 1789/603=55...(7) H LEU 59 - H ASN 118 far 0 99 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 597 from nnoeabs.peaks (3.99, 7.74, 118.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H ASN 118 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 598 from nnoeabs.peaks (1.77, 7.74, 118.75 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + H ASN 118 OK 100 100 100 100 4.0-4.2 4.2=76, 1.8/599=75...(16) HG LEU 117 + H ASN 118 OK 96 97 100 99 3.1-4.2 2.1/601=62, 3.0/599=58...(16) Violated in 0 structures by 0.00 A. Peak 599 from nnoeabs.peaks (2.23, 7.74, 118.75 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.99: * HB3 LEU 117 + H ASN 118 OK 99 100 100 99 2.7-3.1 4.2=75, 3.1/601=50...(14) Violated in 0 structures by 0.00 A. Peak 600 from nnoeabs.peaks (1.76, 7.74, 118.75 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + H ASN 118 OK 99 100 100 99 3.1-4.2 2.1/601=62, 3.0/599=58...(17) HB2 LEU 117 + H ASN 118 OK 96 97 100 100 4.0-4.2 4.2=76, 1.8/599=75...(16) HB2 LEU 91 - H ASN 118 far 0 63 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 601 from nnoeabs.peaks (0.91, 7.74, 118.75 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.99: * QD1 LEU 117 + H ASN 118 OK 99 100 100 99 4.1-4.4 5159/3.6=68, 3.1/599=64...(13) QG2 VAL 115 - H ASN 118 far 0 92 0 - 5.4-5.7 QD1 LEU 126 - H ASN 118 far 0 100 0 - 5.9-7.6 QD1 LEU 55 - H ASN 118 far 0 68 0 - 6.6-8.2 QD2 LEU 59 - H ASN 118 far 0 65 0 - 6.7-9.1 QD1 ILE 124 - H ASN 118 far 0 78 0 - 7.8-8.3 QD1 LEU 41 - H ASN 118 far 0 76 0 - 8.8-10.1 QD2 LEU 41 - H ASN 118 far 0 83 0 - 9.1-11.3 Violated in 14 structures by 0.10 A. Peak 602 from nnoeabs.peaks (1.13, 7.74, 118.75 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 117 + H ASN 118 OK 100 100 100 100 4.2-4.9 2.1/601=77, 3.1/599=68...(14) QG2 VAL 120 + H ASN 118 OK 95 96 100 99 3.7-3.9 8060/3.6=68...(13) HB3 LEU 54 - H ASN 118 far 0 81 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 603 from nnoeabs.peaks (7.74, 7.60, 118.81 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: * H ASN 118 + H LYS 119 OK 99 100 100 99 2.3-2.5 1521=88, 1378/606=46...(11) H LEU 126 - H LYS 119 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 604 from nnoeabs.peaks (3.55, 7.60, 118.81 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + H LYS 119 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 605 from nnoeabs.peaks (0.82, 7.60, 118.81 ppm; 3.54 A): 2 out of 7 assignments used, quality = 0.99: * HB2 ASN 118 + H LYS 119 OK 96 100 100 96 2.4-3.9 1.8/606=72, 5912=54...(6) QG1 VAL 115 + H LYS 119 OK 74 99 80 94 4.0-4.6 8030/1383=38...(10) QD1 LEU 93 - H LYS 119 far 0 99 0 - 5.7-7.0 QD2 LEU 91 - H LYS 119 far 0 99 0 - 6.3-6.9 QD1 LEU 111 - H LYS 119 far 0 71 0 - 7.7-10.2 QD1 LEU 59 - H LYS 119 far 0 83 0 - 8.2-9.8 QD2 LEU 55 - H LYS 119 far 0 68 0 - 9.9-11.4 Violated in 2 structures by 0.00 A. Peak 606 from nnoeabs.peaks (2.35, 7.60, 118.81 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.95: * HB3 ASN 118 + H LYS 119 OK 95 100 100 95 2.4-3.6 5913=63, 1378/603=52...(5) Violated in 3 structures by 0.01 A. Peak 609 from nnoeabs.peaks (7.60, 8.65, 114.21 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + H VAL 120 OK 100 100 100 100 2.6-3.0 1522=100, 1383/611=49...(17) Violated in 0 structures by 0.00 A. Peak 610 from nnoeabs.peaks (3.83, 8.65, 114.21 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H VAL 120 OK 100 100 100 100 3.6-3.6 3.6=100 HA THR 116 + H VAL 120 OK 99 100 100 99 3.3-3.6 8061/5290=61...(16) Violated in 0 structures by 0.00 A. Peak 611 from nnoeabs.peaks (1.88, 8.65, 114.21 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 119 + H VAL 120 OK 100 100 100 100 2.3-2.5 5915=100, 1.8/612=75...(14) HB2 LEU 58 - H VAL 120 far 0 95 0 - 8.0-9.6 HB2 ARG 92 - H VAL 120 far 0 98 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 612 from nnoeabs.peaks (1.94, 8.65, 114.21 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 119 + H VAL 120 OK 100 100 100 100 3.0-3.3 5916=90, 1.8/611=71...(14) HG LEU 58 - H VAL 120 far 0 97 0 - 8.8-10.2 HB3 GLU 94 - H VAL 120 far 0 97 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 613 from nnoeabs.peaks (1.46, 8.65, 114.21 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + H VAL 120 OK 100 100 100 100 4.4-5.0 5917=88, 2.9/612=86...(12) HB2 LEU 93 - H VAL 120 far 5 100 5 - 5.7-7.2 HG LEU 91 - H VAL 120 far 0 60 0 - 7.3-7.6 HB3 LEU 58 - H VAL 120 far 0 65 0 - 7.7-9.3 Violated in 8 structures by 0.03 A. Peak 614 from nnoeabs.peaks (1.32, 8.65, 114.21 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + H VAL 120 OK 100 100 100 100 4.3-5.0 5918=97, 2.9/612=84...(12) QG2 THR 17 - H VAL 120 far 0 98 0 - 9.2-10.0 HG CYS 87 - H VAL 120 far 0 99 0 - 9.2-11.6 Violated in 12 structures by 0.14 A. Peak 619 from nnoeabs.peaks (8.65, 7.69, 109.09 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 120 + H THR 121 OK 100 100 100 100 2.7-2.9 1523=98, 1797/624=55...(11) H LEU 117 - H THR 121 far 0 97 0 - 5.9-6.7 H LEU 59 - H THR 121 far 0 90 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 620 from nnoeabs.peaks (4.08, 7.69, 109.09 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 120 + H THR 121 OK 100 100 100 100 3.4-3.5 3.6=100 HA LEU 55 - H THR 121 far 0 68 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 621 from nnoeabs.peaks (2.30, 7.69, 109.09 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 120 + H THR 121 OK 100 100 100 100 3.5-3.9 5924=85, 2.1/5926=77...(7) HB2 CYS 87 - H THR 121 far 0 60 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 622 from nnoeabs.peaks (1.03, 7.69, 109.09 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + H THR 121 OK 100 100 100 100 3.9-4.1 3.9=100 QD1 LEU 58 + H THR 121 OK 50 60 95 88 4.0-4.8 8078/3.0=46...(8) Violated in 0 structures by 0.00 A. Peak 623 from nnoeabs.peaks (1.12, 7.69, 109.09 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 120 + H THR 121 OK 100 100 100 100 1.8-2.4 5926=100, 2.1/621=65...(14) QD2 LEU 117 - H THR 121 far 0 96 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 624 from nnoeabs.peaks (7.69, 7.65, 125.52 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.93: * H THR 121 + H ALA 122 OK 93 100 100 93 2.3-2.5 1524=66, 5308/627=30...(9) Violated in 0 structures by 0.00 A. Peak 625 from nnoeabs.peaks (4.41, 7.65, 125.52 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 121 + H ALA 122 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 626 from nnoeabs.peaks (4.56, 7.65, 125.52 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + H ALA 122 OK 100 100 100 100 3.8-4.1 2.1/627=90, 5928=85...(6) Violated in 14 structures by 0.03 A. Peak 627 from nnoeabs.peaks (1.38, 7.65, 125.52 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.96: * QG2 THR 121 + H ALA 122 OK 96 100 100 96 3.2-3.8 5929=51, 5308/624=48...(10) HG LEU 59 - H ALA 122 far 0 71 0 - 8.7-10.5 HB3 LEU 93 - H ALA 122 far 0 99 0 - 9.1-10.3 Violated in 20 structures by 0.37 A. Peak 628 from nnoeabs.peaks (7.65, 8.16, 117.45 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + H ASP 123 OK 100 100 100 100 2.6-2.9 1525=100, 1402/630=65...(8) Violated in 0 structures by 0.00 A. Peak 629 from nnoeabs.peaks (4.27, 8.16, 117.45 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: * HA ALA 122 + H ASP 123 OK 97 100 100 97 3.4-3.5 5930=79, 2.1/630=66...(4) HA LEU 58 - H ASP 123 far 0 87 0 - 9.5-11.6 Violated in 20 structures by 0.23 A. Peak 630 from nnoeabs.peaks (1.41, 8.16, 117.45 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 122 + H ASP 123 OK 99 100 100 99 2.5-3.0 5931=86, 2.1/629=61...(8) HB3 LEU 91 - H ASP 123 far 0 90 0 - 8.3-9.5 HG LEU 59 - H ASP 123 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 633 from nnoeabs.peaks (8.16, 7.78, 118.86 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H ILE 124 OK 100 100 100 100 2.3-2.7 1526=92, 3.0/634=50...(8) Violated in 0 structures by 0.00 A. Peak 634 from nnoeabs.peaks (4.63, 7.78, 118.86 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.99: * HA ASP 123 + H ILE 124 OK 99 100 100 99 3.3-3.5 5932=87, 3.0/633=49...(7) Violated in 20 structures by 0.31 A. Peak 635 from nnoeabs.peaks (2.75, 7.78, 118.86 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + H ILE 124 OK 100 100 100 100 3.0-4.1 5933=86, 1.8/636=78...(6) Violated in 2 structures by 0.02 A. Peak 636 from nnoeabs.peaks (2.66, 7.78, 118.86 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + H ILE 124 OK 100 100 100 100 3.5-3.9 4.2=74, 1.8/635=71...(7) Violated in 15 structures by 0.10 A. Peak 637 from nnoeabs.peaks (7.78, 8.32, 111.80 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + H GLY 125 OK 100 100 100 100 2.5-2.7 1527=100, 3.0/5935=55...(12) Violated in 0 structures by 0.00 A. Peak 638 from nnoeabs.peaks (4.14, 8.32, 111.80 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 124 + H GLY 125 OK 100 100 100 100 3.4-3.5 5935=100, 3.0/1527=45...(10) HB3 SER 72 + H SER 74 OK 28 69 100 41 2.5-3.3 7281=18, 7307/4.7=9...(5) HB3 SER 78 - H SER 74 far 0 59 0 - 6.5-8.8 HA SER 78 - H SER 74 far 0 38 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 639 from nnoeabs.peaks (1.98, 8.32, 111.80 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 124 + H GLY 125 OK 100 100 100 100 3.0-3.1 5936=78, 2.1/640=70...(12) HB2 ARG 71 - H SER 74 far 0 65 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 640 from nnoeabs.peaks (0.96, 8.32, 111.80 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 124 + H GLY 125 OK 100 100 100 100 3.7-3.9 5937=99, 5337/5935=69...(11) Violated in 19 structures by 0.08 A. Peak 641 from nnoeabs.peaks (1.55, 8.32, 111.80 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + H GLY 125 OK 100 100 100 100 4.2-4.4 5938=90, 1413/1527=82...(9) HG3 ARG 81 - H SER 74 far 0 36 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 642 from nnoeabs.peaks (1.24, 8.32, 111.80 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 124 + H GLY 125 OK 100 100 100 100 5.0-5.1 5339/5935=84...(9) HG LEU 77 + H SER 74 OK 63 67 95 99 4.9-5.6 8510/2.9=64, ~7298=48...(11) QD1 ILE 80 - H SER 74 far 0 34 0 - 7.8-8.5 Violated in 7 structures by 0.01 A. Peak 643 from nnoeabs.peaks (0.89, 8.32, 111.80 ppm; 4.86 A): 3 out of 6 assignments used, quality = 1.00: * QD1 ILE 124 + H GLY 125 OK 100 100 100 100 4.9-5.0 5940=95, 2.1/641=83...(9) QD2 LEU 126 + H GLY 125 OK 75 92 100 81 4.2-5.4 4.7/644=68, ~6484=19...(4) QD1 LEU 126 + H GLY 125 OK 67 81 100 84 4.2-4.9 4.7/644=68, ~6484=19...(5) QD2 LEU 59 - H GLY 125 far 0 100 0 - 6.8-10.2 QD1 LEU 117 - H GLY 125 far 0 78 0 - 8.4-10.7 HG13 ILE 80 - H SER 74 far 0 53 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 644 from nnoeabs.peaks (8.32, 7.72, 127.22 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.94: * H GLY 125 + H LEU 126 OK 94 100 100 94 2.0-3.1 1528=85, 3.0/645=25...(7) Violated in 0 structures by 0.00 A. Peak 645 from nnoeabs.peaks (3.95, 7.72, 127.22 ppm; 3.06 A): 2 out of 2 assignments used, quality = 0.98: * HA2 GLY 125 + H LEU 126 OK 88 100 100 88 2.2-3.1 3.6=63, 3.0/644=48...(5) HA3 GLY 125 + H LEU 126 OK 87 100 100 87 3.4-3.6 3.6=63, 3.0/644=48...(4) Violated in 0 structures by 0.00 A. Peak 646 from nnoeabs.peaks (3.95, 7.72, 127.22 ppm; 3.06 A): 2 out of 2 assignments used, quality = 0.98: HA2 GLY 125 + H LEU 126 OK 88 100 100 88 2.2-3.1 3.6=63, 3.0/644=48...(5) * HA3 GLY 125 + H LEU 126 OK 87 100 100 87 3.4-3.6 3.6=63, 3.0/644=48...(4) Violated in 0 structures by 0.00 A. Peak 648 from nnoeabs.peaks (4.75, 7.62, 112.64 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 12 + HD21 ASN 12 OK 99 100 100 99 2.8-4.4 4.5=94, 654/1.7=80 Violated in 0 structures by 0.00 A. Peak 649 from nnoeabs.peaks (2.98, 7.62, 112.64 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HD21 ASN 12 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 2 structures by 0.00 A. Peak 650 from nnoeabs.peaks (2.88, 7.62, 112.64 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HD21 ASN 12 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 PHE 40 - HD21 ASN 12 far 0 97 0 - 7.7-13.9 Violated in 0 structures by 0.00 A. Peak 651 from nnoeabs.peaks (7.62, 7.62, 112.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HD21 ASN 12 OK 100 100 - 100 Peak 652 from nnoeabs.peaks (6.96, 7.62, 112.64 ppm; 2.46 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HD21 ASN 12 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 107 - HD21 ASN 12 far 0 57 0 - 5.0-10.9 Violated in 0 structures by 0.00 A. Peak 654 from nnoeabs.peaks (4.75, 6.96, 112.64 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: * HA ASN 12 + HD22 ASN 12 OK 97 100 100 97 3.6-4.3 4.5=89, 648/1.7=76 Violated in 1 structures by 0.00 A. Peak 655 from nnoeabs.peaks (2.98, 6.96, 112.64 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HD22 ASN 12 OK 100 100 100 100 2.9-4.1 3.5=100 Violated in 4 structures by 0.00 A. Peak 656 from nnoeabs.peaks (2.88, 6.96, 112.64 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HD22 ASN 12 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 PHE 40 - HD22 ASN 12 far 0 97 0 - 8.1-13.8 Violated in 2 structures by 0.00 A. Peak 657 from nnoeabs.peaks (7.62, 6.96, 112.64 ppm; 2.44 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HD22 ASN 12 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 658 from nnoeabs.peaks (6.96, 6.96, 112.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 12 + HD22 ASN 12 OK 100 100 - 100 Peak 659 from nnoeabs.peaks (7.84, 7.41, 108.67 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HD21 ASN 79 OK 100 100 100 100 2.6-4.0 1153=100, 1154/1.7=100...(11) H PHE 83 - HD21 ASN 79 far 0 99 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 661 from nnoeabs.peaks (2.84, 7.41, 108.67 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + HD21 ASN 79 OK 100 100 100 100 2.1-3.4 3.5=100 HB2 TYR 67 + HD21 ASN 79 OK 92 100 95 97 3.5-5.0 3.8/7206=43, 4054=36...(20) HB3 TYR 67 - HD21 ASN 79 poor 20 100 20 - 4.7-6.7 HB2 CYS 76 - HD21 ASN 79 poor 17 73 30 76 4.6-8.1 ~8143=33, 3.0/7330=28...(7) HG CYS 52 - HD21 ASN 79 far 5 98 5 - 4.7-8.9 Violated in 0 structures by 0.00 A. Peak 662 from nnoeabs.peaks (3.88, 7.41, 108.67 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 79 + HD21 ASN 79 OK 100 100 100 100 2.1-3.5 3.5=100 HD2 PRO 68 - HD21 ASN 79 far 0 60 0 - 6.0-8.4 HA ARG 53 - HD21 ASN 79 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 663 from nnoeabs.peaks (7.41, 7.41, 108.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 79 + HD21 ASN 79 OK 100 100 - 100 Peak 664 from nnoeabs.peaks (8.11, 7.41, 108.67 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 79 + HD21 ASN 79 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 666 from nnoeabs.peaks (4.55, 8.11, 108.67 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 79 + HD22 ASN 79 OK 100 100 100 100 4.0-4.9 4.4=100 HA GLU 82 - HD22 ASN 79 far 0 100 0 - 9.7-10.5 Violated in 16 structures by 0.04 A. Peak 667 from nnoeabs.peaks (2.84, 8.11, 108.67 ppm; 3.99 A): 4 out of 7 assignments used, quality = 1.00: * HB2 ASN 79 + HD22 ASN 79 OK 100 100 100 100 3.4-4.0 3.5=100 HB2 TYR 67 + HD22 ASN 79 OK 96 100 100 97 1.9-3.3 3.8/7207=47, 2.6/4816=34...(18) HB3 TYR 67 + HD22 ASN 79 OK 90 100 95 95 3.0-5.0 3.8/7207=47, 2.6/4816=34...(16) HB2 ASP 36 + H GLY 39 OK 38 63 90 68 3.1-5.4 1.8/8490=39...(4) HB2 CYS 76 - HD22 ASN 79 far 0 73 0 - 5.0-7.0 HG CYS 52 - HD22 ASN 79 far 0 98 0 - 5.8-9.1 HB3 PHE 107 - H GLY 39 far 0 63 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 668 from nnoeabs.peaks (3.88, 8.11, 108.67 ppm; 4.55 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASN 79 + HD22 ASN 79 OK 100 100 100 100 3.4-4.1 3.5=100 HD2 PRO 68 - HD22 ASN 79 far 3 60 5 - 5.4-6.8 HA2 GLY 2 - H GLY 39 far 0 45 0 - 7.7-33.0 HA ILE 34 - H GLY 39 far 0 45 0 - 7.7-8.5 HB2 SER 35 - H GLY 39 far 0 34 0 - 8.1-9.7 HA3 GLY 104 - H GLY 39 far 0 32 0 - 8.5-10.9 HA3 GLY 2 - H GLY 39 far 0 45 0 - 8.6-32.7 HA ARG 53 - HD22 ASN 79 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 669 from nnoeabs.peaks (7.41, 8.11, 108.67 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + HD22 ASN 79 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 75 - HD22 ASN 79 far 0 97 0 - 5.9-7.6 H SER 72 - HD22 ASN 79 far 0 95 0 - 6.2-8.8 Violated in 0 structures by 0.00 A. Peak 670 from nnoeabs.peaks (8.11, 8.11, 108.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 79 + HD22 ASN 79 OK 100 100 - 100 H GLY 39 + H GLY 39 OK 57 57 - 100 Peak 671 from nnoeabs.peaks (8.79, 7.83, 112.68 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HD21 ASN 99 OK 100 100 100 100 2.1-4.2 1265=100, 1263/3.5=75...(7) Violated in 0 structures by 0.00 A. Peak 672 from nnoeabs.peaks (4.56, 7.83, 112.68 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HD21 ASN 99 OK 100 100 100 100 3.4-4.9 4.4=100 Violated in 10 structures by 0.06 A. Peak 673 from nnoeabs.peaks (2.84, 7.83, 112.68 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 99 + HD21 ASN 99 OK 100 100 100 100 2.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 674 from nnoeabs.peaks (2.72, 7.83, 112.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 99 + HD21 ASN 99 OK 100 100 100 100 2.1-3.8 3.5=100 HB3 ASN 106 - HD21 ASN 99 far 0 100 0 - 7.3-9.9 Violated in 7 structures by 0.01 A. Peak 675 from nnoeabs.peaks (7.83, 7.83, 112.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 99 + HD21 ASN 99 OK 100 100 - 100 Peak 676 from nnoeabs.peaks (6.76, 7.83, 112.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 99 + HD21 ASN 99 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 677 from nnoeabs.peaks (8.79, 6.76, 112.68 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HD22 ASN 99 OK 100 100 100 100 2.9-4.1 1266=100, 1265/1.7=90...(7) Violated in 0 structures by 0.00 A. Peak 678 from nnoeabs.peaks (4.56, 6.76, 112.68 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HD22 ASN 99 OK 100 100 100 100 4.3-4.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 679 from nnoeabs.peaks (2.84, 6.76, 112.68 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 99 + HD22 ASN 99 OK 100 100 100 100 2.2-4.0 3.5=100 Violated in 3 structures by 0.03 A. Peak 680 from nnoeabs.peaks (2.72, 6.76, 112.68 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 99 + HD22 ASN 99 OK 100 100 100 100 2.8-4.1 3.5=100 HB3 ASN 106 - HD22 ASN 99 far 0 100 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 681 from nnoeabs.peaks (7.83, 6.76, 112.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 99 + HD22 ASN 99 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 106 - HD22 ASN 99 far 0 89 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 682 from nnoeabs.peaks (6.76, 6.76, 112.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 99 + HD22 ASN 99 OK 100 100 - 100 Peak 684 from nnoeabs.peaks (4.65, 7.81, 113.69 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + HD21 ASN 106 OK 100 100 100 100 4.2-4.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 685 from nnoeabs.peaks (2.90, 7.81, 113.69 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + HD21 ASN 106 OK 100 100 100 100 2.9-3.9 3.5=100 HB2 ASP 100 + HD21 ASN 106 OK 50 99 75 68 3.9-5.8 4816/686=28...(8) HB3 PHE 96 - HD21 ASN 106 far 0 63 0 - 7.4-9.7 Violated in 5 structures by 0.03 A. Peak 686 from nnoeabs.peaks (2.72, 7.81, 113.69 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.97: * HB3 ASN 106 + HD21 ASN 106 OK 97 100 100 97 2.2-3.5 3.5=94, 3.0/4806=40...(6) HB3 ASN 108 - HD21 ASN 106 far 0 100 0 - 7.9-8.3 HB3 ASN 99 - HD21 ASN 106 far 0 100 0 - 8.1-10.3 Violated in 5 structures by 0.01 A. Peak 687 from nnoeabs.peaks (7.81, 7.81, 113.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 106 + HD21 ASN 106 OK 100 100 - 100 Peak 688 from nnoeabs.peaks (6.94, 7.81, 113.69 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 106 + HD21 ASN 106 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 691 from nnoeabs.peaks (2.90, 6.94, 113.69 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + HD22 ASN 106 OK 100 100 100 100 3.0-3.8 3.5=100 HB2 ASP 100 - HD22 ASN 106 poor 19 99 25 76 3.7-5.7 4816/3.5=29, 685/1.7=26...(7) HB3 PHE 96 - HD22 ASN 106 far 0 63 0 - 6.9-9.5 Violated in 1 structures by 0.00 A. Peak 692 from nnoeabs.peaks (2.72, 6.94, 113.69 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + HD22 ASN 106 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 ASN 108 - HD22 ASN 106 far 0 100 0 - 7.6-8.6 HB3 ASN 99 - HD22 ASN 106 far 0 100 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 693 from nnoeabs.peaks (7.81, 6.94, 113.69 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 106 + HD22 ASN 106 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 99 - HD22 ASN 106 far 0 89 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 694 from nnoeabs.peaks (6.94, 6.94, 113.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 106 + HD22 ASN 106 OK 100 100 - 100 Peak 695 from nnoeabs.peaks (8.84, 7.65, 113.15 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.2-4.9 1320=100, 1318/3.5=87...(4) Violated in 0 structures by 0.00 A. Peak 696 from nnoeabs.peaks (4.14, 7.65, 113.15 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HD21 ASN 108 OK 100 100 100 100 3.8-4.2 4.3=100 HB2 SER 113 - HD21 ASN 108 far 0 97 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 697 from nnoeabs.peaks (2.79, 7.65, 113.15 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.2-3.4 3.5=100 HB2 ASP 97 - HD21 ASN 108 far 0 100 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 698 from nnoeabs.peaks (2.73, 7.65, 113.15 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.2-3.5 3.5=100 HB3 ASN 106 - HD21 ASN 108 lone 6 100 40 14 4.1-7.8 704/1.7=9, 4878=5 Violated in 0 structures by 0.00 A. Peak 699 from nnoeabs.peaks (7.65, 7.65, 113.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD21 ASN 108 OK 100 100 - 100 Peak 700 from nnoeabs.peaks (6.97, 7.65, 113.15 ppm; 2.40 A): 1 out of 4 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 107 - HD21 ASN 108 far 0 93 0 - 8.0-9.0 H LEU 101 - HD21 ASN 108 far 0 100 0 - 8.7-11.8 HD22 ASN 12 - HD21 ASN 108 far 0 90 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 703 from nnoeabs.peaks (2.79, 6.97, 113.15 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HD22 ASN 108 OK 100 100 100 100 3.5-4.0 3.5=100 HB2 ASP 97 - HD22 ASN 108 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 704 from nnoeabs.peaks (2.73, 6.97, 113.15 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HD22 ASN 108 OK 100 100 100 100 3.5-4.1 3.5=100 HB3 ASN 106 - HD22 ASN 108 poor 15 100 40 37 4.1-7.3 5866/549=19, 4879=11...(5) Violated in 0 structures by 0.00 A. Peak 705 from nnoeabs.peaks (7.65, 6.97, 113.15 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD22 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 706 from nnoeabs.peaks (6.97, 6.97, 113.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 108 + HD22 ASN 108 OK 100 100 - 100 Peak 708 from nnoeabs.peaks (3.55, 5.53, 108.19 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HD21 ASN 118 OK 100 100 100 100 1.9-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 709 from nnoeabs.peaks (0.82, 5.53, 108.19 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 118 + HD21 ASN 118 OK 100 100 100 100 2.4-2.8 3.5=100 QG1 VAL 115 - HD21 ASN 118 poor 20 99 20 - 4.9-7.8 QD2 LEU 91 - HD21 ASN 118 far 0 99 0 - 6.6-10.0 QD1 LEU 59 - HD21 ASN 118 far 0 83 0 - 7.4-12.1 QD1 LEU 111 - HD21 ASN 118 far 0 71 0 - 7.6-11.3 QD1 LEU 93 - HD21 ASN 118 far 0 99 0 - 8.3-10.1 QD2 LEU 55 - HD21 ASN 118 far 0 68 0 - 8.7-12.7 QD1 ILE 22 - HD21 ASN 118 far 0 81 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 710 from nnoeabs.peaks (2.35, 5.53, 108.19 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 118 + HD21 ASN 118 OK 100 100 100 100 2.4-3.5 3.5=100 HB2 LEU 54 - HD21 ASN 118 far 0 78 0 - 8.6-11.6 HB VAL 18 - HD21 ASN 118 far 0 100 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 711 from nnoeabs.peaks (5.53, 5.53, 108.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HD21 ASN 118 OK 100 100 - 100 Peak 712 from nnoeabs.peaks (6.12, 5.53, 108.19 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HD21 ASN 118 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 714 from nnoeabs.peaks (3.55, 6.12, 108.19 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HD22 ASN 118 OK 100 100 100 100 3.3-4.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 715 from nnoeabs.peaks (0.82, 6.12, 108.19 ppm; 4.38 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 118 + HD22 ASN 118 OK 100 100 100 100 3.5-3.7 3.5=100 QG1 VAL 115 - HD22 ASN 118 far 0 99 0 - 6.3-8.3 QD2 LEU 91 - HD22 ASN 118 far 0 99 0 - 7.8-10.2 QD1 LEU 59 - HD22 ASN 118 far 0 83 0 - 8.5-11.8 QD1 LEU 111 - HD22 ASN 118 far 0 71 0 - 9.0-12.1 QD1 ILE 22 - HD22 ASN 118 far 0 81 0 - 9.1-12.0 QD1 LEU 93 - HD22 ASN 118 far 0 99 0 - 9.7-11.0 QD2 LEU 55 - HD22 ASN 118 far 0 68 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 716 from nnoeabs.peaks (2.35, 6.12, 108.19 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 118 + HD22 ASN 118 OK 100 100 100 100 3.5-4.1 3.5=100 HB VAL 18 - HD22 ASN 118 far 0 100 0 - 9.2-12.9 HB2 LEU 54 - HD22 ASN 118 far 0 78 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 717 from nnoeabs.peaks (5.53, 6.12, 108.19 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HD22 ASN 118 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 718 from nnoeabs.peaks (6.12, 6.12, 108.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HD22 ASN 118 OK 100 100 - 100 Peak 721 from nnoeabs.peaks (2.08, 7.37, 111.63 ppm; 4.59 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.6-4.5 4.5=100 HB3 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.5-4.6 4.5=100 HB2 GLU 15 - HE21 GLN 16 far 10 99 10 - 5.2-8.6 HB2 LEU 114 - HE21 GLN 16 far 0 100 0 - 5.8-11.2 HG LEU 21 - HE21 GLN 16 far 0 100 0 - 6.8-12.5 HG3 PRO 37 - HE21 GLN 16 far 0 60 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 722 from nnoeabs.peaks (2.08, 7.37, 111.63 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.5-4.6 4.5=100 HB2 GLN 16 + HE21 GLN 16 OK 100 100 100 100 3.6-4.5 4.5=100 HB2 GLU 15 - HE21 GLN 16 far 10 99 10 - 5.2-8.6 HB2 LEU 114 - HE21 GLN 16 far 0 100 0 - 5.8-11.2 HG LEU 21 - HE21 GLN 16 far 0 100 0 - 6.8-12.5 Violated in 0 structures by 0.00 A. Peak 723 from nnoeabs.peaks (2.30, 7.37, 111.63 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HE21 GLN 16 OK 100 100 100 100 2.1-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 724 from nnoeabs.peaks (2.40, 7.37, 111.63 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + HE21 GLN 16 OK 100 100 100 100 2.1-3.2 3.5=100 HG2 MET 11 - HE21 GLN 16 far 4 85 5 - 4.3-14.0 HG2 GLU 15 - HE21 GLN 16 far 0 60 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 725 from nnoeabs.peaks (7.37, 7.37, 111.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HE21 GLN 16 OK 100 100 - 100 Peak 726 from nnoeabs.peaks (6.71, 7.37, 111.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HE21 GLN 16 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 729 from nnoeabs.peaks (2.08, 6.71, 111.63 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 16 + HE22 GLN 16 OK 100 100 100 100 4.2-4.9 4.5=100 HB3 GLN 16 + HE22 GLN 16 OK 100 100 100 100 4.0-5.4 4.5=100 HB2 GLU 15 - HE22 GLN 16 far 0 99 0 - 6.5-8.9 HG LEU 21 - HE22 GLN 16 far 0 100 0 - 6.8-13.1 HB2 LEU 114 - HE22 GLN 16 far 0 100 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 730 from nnoeabs.peaks (2.08, 6.71, 111.63 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 16 + HE22 GLN 16 OK 100 100 100 100 4.0-5.4 4.5=100 HB2 GLN 16 + HE22 GLN 16 OK 100 100 100 100 4.2-4.9 4.5=100 HB2 GLU 15 - HE22 GLN 16 far 0 99 0 - 6.5-8.9 HG LEU 21 - HE22 GLN 16 far 0 100 0 - 6.8-13.1 HB2 LEU 114 - HE22 GLN 16 far 0 100 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 731 from nnoeabs.peaks (2.30, 6.71, 111.63 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HE22 GLN 16 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 1 structures by 0.00 A. Peak 732 from nnoeabs.peaks (2.40, 6.71, 111.63 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + HE22 GLN 16 OK 100 100 100 100 3.4-3.9 3.5=100 HG2 MET 11 - HE22 GLN 16 far 0 85 0 - 5.8-13.7 HG2 GLU 15 - HE22 GLN 16 far 0 60 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 733 from nnoeabs.peaks (7.37, 6.71, 111.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HE22 GLN 16 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 734 from nnoeabs.peaks (6.71, 6.71, 111.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HE22 GLN 16 OK 100 100 - 100 Peak 736 from nnoeabs.peaks (3.21, 6.76, 108.88 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HE21 GLN 42 OK 100 100 100 100 3.1-5.0 2844/3.5=81, 2852/3.5=80...(8) Violated in 0 structures by 0.00 A. Peak 737 from nnoeabs.peaks (0.92, 6.76, 108.88 ppm; 4.81 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 42 + HE21 GLN 42 OK 100 100 100 100 1.9-4.7 4.4=100 QD1 LEU 41 - HE21 GLN 42 far 0 92 0 - 7.4-9.4 QD2 LEU 41 - HE21 GLN 42 far 0 63 0 - 7.5-9.8 QD2 LEU 27 - HE21 GLN 42 far 0 99 0 - 9.5-11.6 QD1 LEU 27 - HE21 GLN 42 far 0 98 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 738 from nnoeabs.peaks (1.64, 6.76, 108.88 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HE21 GLN 42 OK 100 100 100 100 1.9-5.4 4.4=100 HG LEU 101 + HE21 GLN 42 OK 74 89 85 99 3.6-7.1 2.1/7722=89, ~7723=56...(5) HB3 LEU 41 - HE21 GLN 42 far 0 83 0 - 6.8-9.5 HG LEU 51 - HE21 GLN 42 far 0 100 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 739 from nnoeabs.peaks (1.76, 6.76, 108.88 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 42 + HE21 GLN 42 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 LEU 45 - HE21 GLN 42 far 5 99 5 - 4.2-6.9 HB3 LYS 46 - HE21 GLN 42 far 5 99 5 - 4.3-6.7 HB2 PRO 37 - HE21 GLN 42 far 0 65 0 - 9.6-14.1 HD2 LYS 109 - HE21 GLN 42 far 0 100 0 - 9.6-12.6 HD3 LYS 109 - HE21 GLN 42 far 0 99 0 - 9.7-12.7 Violated in 1 structures by 0.01 A. Peak 740 from nnoeabs.peaks (1.69, 6.76, 108.88 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HE21 GLN 42 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 LEU 41 - HE21 GLN 42 far 0 60 0 - 6.8-9.5 Violated in 1 structures by 0.00 A. Peak 741 from nnoeabs.peaks (6.76, 6.76, 108.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 42 + HE21 GLN 42 OK 100 100 - 100 Peak 742 from nnoeabs.peaks (6.62, 6.76, 108.88 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 42 + HE21 GLN 42 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 747 from nnoeabs.peaks (1.76, 6.62, 108.88 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 42 + HE22 GLN 42 OK 100 100 100 100 2.4-4.1 3.5=100 HB3 LYS 46 - HE22 GLN 42 far 10 99 10 - 3.7-7.6 HB2 LEU 45 - HE22 GLN 42 far 5 99 5 - 4.9-8.0 HD2 LYS 109 - HE22 GLN 42 far 0 100 0 - 8.5-12.9 HD3 LYS 109 - HE22 GLN 42 far 0 99 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 748 from nnoeabs.peaks (1.69, 6.62, 108.88 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HE22 GLN 42 OK 100 100 100 100 2.1-4.1 3.5=100 HB3 LEU 41 - HE22 GLN 42 far 0 60 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 749 from nnoeabs.peaks (6.76, 6.62, 108.88 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HE22 GLN 42 OK 100 100 100 100 1.7-1.7 1.7=100 H VAL 110 - HE22 GLN 42 far 0 71 0 - 5.9-10.3 HZ PHE 107 - HE22 GLN 42 far 0 97 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 750 from nnoeabs.peaks (6.62, 6.62, 108.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 42 + HE22 GLN 42 OK 100 100 - 100 Peak 752 from nnoeabs.peaks (4.27, 7.71, 111.47 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HE21 GLN 103 OK 100 100 100 100 4.2-4.8 4722=92, 4721/756=83...(6) Violated in 0 structures by 0.00 A. Peak 753 from nnoeabs.peaks (2.37, 7.71, 111.47 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HE21 GLN 103 OK 100 100 100 100 4.0-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 754 from nnoeabs.peaks (1.98, 7.71, 111.47 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HE21 GLN 103 OK 100 100 100 100 4.6-4.6 4.6=100 HB2 LYS 46 - HE21 GLN 103 far 0 92 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 755 from nnoeabs.peaks (2.64, 7.71, 111.47 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HE21 GLN 103 OK 100 100 100 100 2.8-3.1 3.5=100 HE2 LYS 46 - HE21 GLN 103 far 0 96 0 - 5.6-10.2 Violated in 0 structures by 0.00 A. Peak 756 from nnoeabs.peaks (2.52, 7.71, 111.47 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.97: * HG3 GLN 103 + HE21 GLN 103 OK 97 100 100 97 2.2-2.3 3.5=93, 7762/7763=32...(5) HE3 LYS 46 - HE21 GLN 103 far 0 83 0 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 757 from nnoeabs.peaks (7.71, 7.71, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HE21 GLN 103 OK 100 100 - 100 Peak 758 from nnoeabs.peaks (6.90, 7.71, 111.47 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 103 + HE21 GLN 103 OK 100 100 100 100 1.7-1.7 1.7=100 QE TYR 102 - HE21 GLN 103 far 0 65 0 - 3.7-4.4 Violated in 0 structures by 0.00 A. Peak 761 from nnoeabs.peaks (2.37, 6.90, 111.47 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HE22 GLN 103 OK 100 100 100 100 4.2-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 763 from nnoeabs.peaks (2.64, 6.90, 111.47 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HE22 GLN 103 OK 100 100 100 100 3.7-3.8 3.5=100 HE2 LYS 46 - HE22 GLN 103 far 0 96 0 - 6.8-11.6 Violated in 0 structures by 0.00 A. Peak 764 from nnoeabs.peaks (2.52, 6.90, 111.47 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HE22 GLN 103 OK 100 100 100 100 3.5-3.5 3.5=100 HE3 LYS 46 - HE22 GLN 103 far 0 83 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 765 from nnoeabs.peaks (7.71, 6.90, 111.47 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HE22 GLN 103 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 766 from nnoeabs.peaks (6.90, 6.90, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 103 + HE22 GLN 103 OK 100 100 - 100 Peak 768 from nnoeabs.peaks (4.38, 7.43, 111.76 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.95: * HA GLN 105 + HE21 GLN 105 OK 95 100 100 95 2.3-5.0 3.0/769=54, 5.9=49...(6) HA ASP 100 - HE21 GLN 105 poor 16 63 25 - 4.7-6.3 HA CYS 76 - H SER 72 far 7 67 10 - 5.1-7.4 Violated in 4 structures by 0.04 A. Peak 769 from nnoeabs.peaks (2.08, 7.43, 111.76 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.99: * HB2 GLN 105 + HE21 GLN 105 OK 98 100 100 98 2.1-4.3 4.5=75, 3.0/768=51...(6) HB3 PRO 70 + H SER 72 OK 36 55 70 94 3.9-5.8 3.9/1474=59, 1.8/7269=50...(7) HG3 GLU 69 - H SER 72 far 0 82 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 770 from nnoeabs.peaks (1.82, 7.43, 111.76 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLN 105 + HE21 GLN 105 OK 96 100 100 96 3.0-4.6 4.5=61, 1.8/769=49...(6) HG2 GLU 75 + H SER 72 OK 83 91 100 92 2.2-4.2 8415/1474=48...(8) HG3 GLU 73 - H SER 72 far 0 69 0 - 5.9-8.6 HG2 GLU 73 - H SER 72 far 0 71 0 - 5.9-8.2 HB2 GLU 69 - H SER 72 far 0 80 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 771 from nnoeabs.peaks (2.28, 7.43, 111.76 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + HE21 GLN 105 OK 96 100 100 96 2.1-3.6 3.5=88, 3.0/769=30...(5) HG3 GLN 105 + HE21 GLN 105 OK 96 100 100 96 2.2-3.6 3.5=88, 3.0/769=30...(5) Violated in 0 structures by 0.00 A. Peak 772 from nnoeabs.peaks (2.28, 7.43, 111.76 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HE21 GLN 105 OK 96 100 100 96 2.2-3.6 3.5=88, 3.0/769=30...(5) HG2 GLN 105 + HE21 GLN 105 OK 96 100 100 96 2.1-3.6 3.5=88, 3.0/769=30...(5) Violated in 0 structures by 0.00 A. Peak 773 from nnoeabs.peaks (7.43, 7.43, 111.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 H SER 72 + H SER 72 OK 89 89 - 100 Peak 774 from nnoeabs.peaks (6.85, 7.43, 111.76 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 QE TYR 102 - H SER 72 far 0 69 0 - 5.7-8.3 QE TYR 102 - HE21 GLN 105 far 0 81 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 779 from nnoeabs.peaks (2.28, 6.85, 111.76 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 780 from nnoeabs.peaks (2.28, 6.85, 111.76 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 HG2 GLN 105 + HE22 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 781 from nnoeabs.peaks (7.43, 6.85, 111.76 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 782 from nnoeabs.peaks (6.85, 6.85, 111.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 783 from nnoeabs.peaks (8.49, 8.49, 110.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 2 + H GLY 2 OK 100 100 - 100 Peak 784 from nnoeabs.peaks (3.90, 8.49, 110.01 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-2.9 3.0=100 HA3 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 785 from nnoeabs.peaks (8.21, 8.21, 121.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H MET 11 + H MET 11 OK 100 100 - 100 H ASP 100 + H ASP 100 OK 86 86 - 100 Peak 786 from nnoeabs.peaks (4.37, 8.21, 121.29 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 100 + H ASP 100 OK 83 83 100 100 2.8-2.9 2.9=100 HA GLN 105 - H ASP 100 far 0 86 0 - 6.9-7.5 HA SER 35 - H MET 11 far 0 97 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 787 from nnoeabs.peaks (1.98, 8.21, 121.29 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + H MET 11 OK 100 100 100 100 2.2-3.9 4.1=100 HB3 GLN 103 + H ASP 100 OK 39 94 70 59 5.2-5.9 7678/4.6=47, ~6188=15, ~8321=8 HB2 LYS 46 - H ASP 100 far 0 87 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 788 from nnoeabs.peaks (1.92, 8.21, 121.29 ppm; 4.58 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 100 100 100 100 2.5-3.9 4.1=100 HB2 LYS 109 - H ASP 100 far 0 72 0 - 6.9-7.9 HB ILE 80 - H ASP 100 far 0 93 0 - 7.4-8.4 HG LEU 84 - H ASP 100 far 0 55 0 - 8.9-9.9 HB2 ARG 81 - H ASP 100 far 0 91 0 - 9.4-11.0 HB2 GLU 38 - H MET 11 far 0 71 0 - 9.6-15.2 HB2 LEU 84 - H ASP 100 far 0 86 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 789 from nnoeabs.peaks (2.38, 8.21, 121.29 ppm; 5.64 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + H MET 11 OK 100 100 100 100 2.1-4.6 5.1=100 HG2 GLU 15 - H MET 11 poor 19 97 20 - 5.1-10.6 HG3 GLN 16 - H MET 11 far 4 85 5 - 5.9-13.5 HB2 GLN 103 - H ASP 100 far 0 93 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 790 from nnoeabs.peaks (2.43, 8.21, 121.29 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + H MET 11 OK 100 100 100 100 2.1-5.2 5.1=100 Violated in 0 structures by 0.00 A. Peak 791 from nnoeabs.peaks (8.67, 8.67, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + H ASN 12 OK 100 100 - 100 Peak 792 from nnoeabs.peaks (4.75, 8.67, 120.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + H ASN 12 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 793 from nnoeabs.peaks (2.98, 8.67, 120.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + H ASN 12 OK 100 100 100 100 2.1-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 794 from nnoeabs.peaks (2.88, 8.67, 120.34 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + H ASN 12 OK 100 100 100 100 2.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 797 from nnoeabs.peaks (8.50, 8.50, 116.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 13 + H SER 13 OK 100 100 - 100 Peak 798 from nnoeabs.peaks (4.21, 8.50, 116.08 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + H SER 13 OK 100 100 100 100 2.9-2.9 2.9=100 HA THR 17 - H SER 13 far 0 85 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 799 from nnoeabs.peaks (3.87, 8.50, 116.08 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 13 + H SER 13 OK 100 100 100 100 2.7-3.6 4.0=100 HA GLU 15 - H SER 13 far 0 81 0 - 6.3-7.1 HB2 SER 112 - H SER 13 far 0 78 0 - 8.1-10.3 HB3 SER 112 - H SER 13 far 0 83 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 800 from nnoeabs.peaks (3.76, 8.50, 116.08 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 13 + H SER 13 OK 100 100 100 100 2.1-3.6 4.0=100 HA GLU 38 - H SER 13 far 0 99 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 801 from nnoeabs.peaks (8.84, 8.84, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 14 + H ALA 14 OK 100 100 - 100 Peak 802 from nnoeabs.peaks (4.02, 8.84, 126.92 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 14 + H ALA 14 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 37 - H ALA 14 far 0 78 0 - 5.3-6.4 HA GLN 16 - H ALA 14 far 0 97 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 803 from nnoeabs.peaks (1.47, 8.84, 126.92 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 14 + H ALA 14 OK 100 100 100 100 2.0-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 804 from nnoeabs.peaks (8.77, 8.77, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + H GLU 15 OK 100 100 - 100 Peak 805 from nnoeabs.peaks (3.85, 8.77, 119.55 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 15 + H GLU 15 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 SER 13 - H GLU 15 far 0 81 0 - 4.9-6.0 HA THR 33 - H GLU 15 far 0 97 0 - 9.1-12.0 HA THR 19 - H GLU 15 far 0 99 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 806 from nnoeabs.peaks (2.09, 8.77, 119.55 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + H GLU 15 OK 100 100 100 100 2.3-2.6 1910=75, 1.8/807=69...(13) HB3 GLN 16 - H GLU 15 far 0 99 0 - 4.8-6.6 HB2 GLN 16 - H GLU 15 far 0 99 0 - 5.3-6.6 HB3 GLU 38 - H GLU 15 far 0 65 0 - 6.2-8.8 HB2 LEU 114 - H GLU 15 far 0 100 0 - 8.4-8.8 HG LEU 21 - H GLU 15 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 807 from nnoeabs.peaks (2.14, 8.77, 119.55 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 15 + H GLU 15 OK 99 100 100 99 3.6-3.6 1.8/806=73, 1916=73...(11) HB VAL 115 - H GLU 15 far 0 100 0 - 9.0-10.4 Violated in 20 structures by 0.16 A. Peak 808 from nnoeabs.peaks (2.37, 8.77, 119.55 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + H GLU 15 OK 100 100 100 100 2.9-3.5 1922=88, 1.8/809=67...(13) HG3 GLN 16 - H GLU 15 far 9 60 15 - 4.4-6.7 HG2 MET 11 - H GLU 15 far 0 97 0 - 4.8-10.4 HB VAL 18 - H GLU 15 far 0 97 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 809 from nnoeabs.peaks (2.25, 8.77, 119.55 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + H GLU 15 OK 100 100 100 100 2.1-2.8 1928=91, 1.8/808=80...(15) HG3 GLU 38 - H GLU 15 far 15 97 15 - 4.6-7.0 HG2 GLU 38 - H GLU 15 far 0 97 0 - 5.3-8.0 Violated in 0 structures by 0.00 A. Peak 810 from nnoeabs.peaks (8.45, 8.45, 118.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + H GLN 16 OK 100 100 - 100 Peak 811 from nnoeabs.peaks (4.03, 8.45, 118.13 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 16 + H GLN 16 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 14 + H GLN 16 OK 67 97 75 92 4.0-4.8 3.6/1430=49, 5951/34=42...(8) HD3 PRO 37 - H GLN 16 far 0 97 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 812 from nnoeabs.peaks (2.08, 8.45, 118.13 ppm; 3.20 A): 3 out of 7 assignments used, quality = 1.00: HB3 GLN 16 + H GLN 16 OK 96 100 100 96 2.2-3.6 4.0=49, 3.0/815=40...(12) * HB2 GLN 16 + H GLN 16 OK 96 100 100 96 2.6-3.6 4.0=49, 3.0/815=40...(13) HB2 GLU 15 + H GLN 16 OK 92 99 100 93 2.3-2.7 1.8/31=51, 5445=48...(8) HG3 PRO 37 - H GLN 16 far 0 60 0 - 4.9-6.2 HB2 LEU 114 - H GLN 16 far 0 100 0 - 7.9-8.5 HG LEU 21 - H GLN 16 far 0 100 0 - 8.5-9.0 HB3 GLU 38 - H GLN 16 far 0 85 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 813 from nnoeabs.peaks (2.08, 8.45, 118.13 ppm; 3.20 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLN 16 + H GLN 16 OK 96 100 100 96 2.2-3.6 4.0=49, 3.0/815=40...(12) HB2 GLN 16 + H GLN 16 OK 96 100 100 96 2.6-3.6 4.0=49, 3.0/815=40...(13) HB2 GLU 15 + H GLN 16 OK 92 99 100 93 2.3-2.7 1.8/31=51, 5445=48...(7) HB2 LEU 114 - H GLN 16 far 0 100 0 - 7.9-8.5 HG LEU 21 - H GLN 16 far 0 100 0 - 8.5-9.0 HB3 GLU 38 - H GLN 16 far 0 83 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 814 from nnoeabs.peaks (2.30, 8.45, 118.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + H GLN 16 OK 100 100 100 100 2.2-4.4 1958=100, 1.8/815=85...(10) Violated in 3 structures by 0.03 A. Peak 815 from nnoeabs.peaks (2.40, 8.45, 118.13 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + H GLN 16 OK 100 100 100 100 2.3-4.0 1966=89, 1.8/1958=69...(12) HG2 GLU 15 - H GLN 16 poor 15 60 25 - 4.4-4.9 HG2 MET 11 - H GLN 16 far 0 85 0 - 5.2-11.4 Violated in 5 structures by 0.04 A. Peak 818 from nnoeabs.peaks (7.99, 7.99, 118.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 17 + H THR 17 OK 100 100 - 100 H THR 116 + H THR 116 OK 46 46 - 100 Peak 819 from nnoeabs.peaks (4.23, 7.99, 118.31 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 17 + H THR 17 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 13 - H THR 17 far 4 85 5 - 4.4-4.8 HB THR 19 - H THR 17 far 0 93 0 - 6.0-6.4 HA THR 17 - H THR 116 far 0 72 0 - 7.9-8.9 HA SER 13 - H THR 116 far 0 55 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 820 from nnoeabs.peaks (4.33, 7.99, 118.31 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 17 + H THR 17 OK 98 100 100 98 2.4-3.0 1978=68, 2.1/821=54...(8) HB THR 17 - H THR 116 far 0 72 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 821 from nnoeabs.peaks (1.33, 7.99, 118.31 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 17 + H THR 17 OK 100 100 100 100 3.6-3.8 2.1/820=78, 4.0=78...(9) HG3 LYS 119 - H THR 116 far 0 68 0 - 4.9-7.5 QG2 THR 17 - H THR 116 far 0 72 0 - 5.7-6.9 QG2 THR 23 - H THR 17 far 0 96 0 - 8.0-8.3 HG CYS 87 - H THR 116 far 0 59 0 - 8.7-10.8 HG3 LYS 119 - H THR 17 far 0 98 0 - 8.9-11.9 Violated in 19 structures by 0.06 A. Peak 822 from nnoeabs.peaks (8.59, 8.59, 122.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + H VAL 18 OK 100 100 - 100 Peak 823 from nnoeabs.peaks (3.48, 8.59, 122.52 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H VAL 18 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 44 - H VAL 18 far 0 87 0 - 8.8-10.2 HB2 SER 44 - H VAL 18 far 0 76 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 824 from nnoeabs.peaks (2.36, 8.59, 122.52 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 18 + H VAL 18 OK 99 100 100 99 2.4-2.7 1991=80, 2.1/825=66...(7) HG2 GLU 15 - H VAL 18 far 0 97 0 - 5.9-7.3 HB3 ASN 118 - H VAL 18 far 0 100 0 - 8.3-10.4 HG2 MET 11 - H VAL 18 far 0 83 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 825 from nnoeabs.peaks (1.21, 8.59, 122.52 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 18 + H VAL 18 OK 100 100 100 100 2.0-2.4 1996=92, 2.1/824=61...(14) HB3 LEU 111 - H VAL 18 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 826 from nnoeabs.peaks (0.98, 8.59, 122.52 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + H VAL 18 OK 100 100 100 100 3.8-3.8 4.0=86, 2.1/825=84...(8) HB3 LEU 27 - H VAL 18 far 0 78 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 827 from nnoeabs.peaks (8.02, 8.02, 113.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 19 + H THR 19 OK 100 100 - 100 Peak 828 from nnoeabs.peaks (3.84, 8.02, 113.87 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 19 + H THR 19 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLU 15 - H THR 19 far 0 99 0 - 4.5-5.1 HA THR 33 - H THR 19 far 0 87 0 - 7.6-10.9 HB3 SER 29 - H THR 19 far 0 57 0 - 8.6-10.2 HB2 SER 13 - H THR 19 far 0 63 0 - 9.5-10.5 HB THR 33 - H THR 19 far 0 85 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 829 from nnoeabs.peaks (4.25, 8.02, 113.87 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 19 + H THR 19 OK 98 100 100 98 2.2-2.9 2010=78, 2.1/830=53...(8) HA THR 17 - H THR 19 far 0 93 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 830 from nnoeabs.peaks (1.26, 8.02, 113.87 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 19 + H THR 19 OK 100 100 100 100 2.6-3.8 2014=95, 2.1/829=79...(6) Violated in 16 structures by 0.02 A. Peak 831 from nnoeabs.peaks (8.28, 8.28, 125.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 20 + H TRP 20 OK 100 100 - 100 Peak 832 from nnoeabs.peaks (4.60, 8.28, 125.58 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H TRP 20 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 833 from nnoeabs.peaks (3.70, 8.28, 125.58 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: * HB2 TRP 20 + H TRP 20 OK 98 100 100 98 2.3-2.8 1.8/834=72, 2028=64...(10) HD3 PRO 30 - H TRP 20 far 0 92 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 834 from nnoeabs.peaks (3.22, 8.28, 125.58 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.98: * HB3 TRP 20 + H TRP 20 OK 98 100 100 98 2.3-2.8 1.8/833=69, 2038=67...(10) Violated in 0 structures by 0.00 A. Peak 835 from nnoeabs.peaks (7.29, 8.28, 125.58 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 20 + H TRP 20 OK 100 100 100 100 4.9-5.0 4532/3.0=90, 4632=84...(9) HZ PHE 40 - H TRP 20 far 0 100 0 - 9.0-11.1 Violated in 20 structures by 0.20 A. Peak 836 from nnoeabs.peaks (7.55, 8.28, 125.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.98: * HE3 TRP 20 + H TRP 20 OK 98 99 100 98 4.5-4.7 4.2/834=60, 4.2/833=60...(7) Violated in 20 structures by 0.28 A. Peak 841 from nnoeabs.peaks (8.21, 8.21, 116.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + H LEU 21 OK 100 100 - 100 Peak 842 from nnoeabs.peaks (3.38, 8.21, 116.61 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + H LEU 21 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 PHE 40 - H LEU 21 far 0 63 0 - 8.8-12.0 HA VAL 50 - H LEU 21 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 843 from nnoeabs.peaks (1.93, 8.21, 116.61 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + H LEU 21 OK 100 100 100 100 2.2-3.6 3.8=83, 3.0/845=59...(13) HB ILE 22 - H LEU 21 far 0 89 0 - 4.8-5.1 HG LEU 58 - H LEU 21 far 0 99 0 - 9.6-10.0 HB2 GLU 28 - H LEU 21 far 0 78 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 844 from nnoeabs.peaks (1.05, 8.21, 116.61 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 21 + H LEU 21 OK 100 100 100 100 2.3-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 845 from nnoeabs.peaks (2.08, 8.21, 116.61 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 21 + H LEU 21 OK 100 100 100 100 2.4-2.8 2119=59, 2.1/2126=56...(17) HB2 GLN 16 - H LEU 21 far 0 100 0 - 6.9-8.6 HB2 LEU 114 - H LEU 21 far 0 100 0 - 7.4-8.1 HB3 GLN 16 - H LEU 21 far 0 100 0 - 7.6-8.9 HB2 ARG 57 - H LEU 21 far 0 97 0 - 8.8-9.3 HB2 GLU 15 - H LEU 21 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 846 from nnoeabs.peaks (0.65, 8.21, 116.61 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + H LEU 21 OK 100 100 100 100 3.2-3.7 2126=100, 2.1/845=77...(16) QG2 VAL 26 + H LEU 21 OK 26 60 50 86 4.5-5.0 8230=27, 2103/3.0=23...(11) QD2 LEU 24 - H LEU 21 far 0 98 0 - 6.1-6.4 QD1 LEU 45 - H LEU 21 far 0 98 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 847 from nnoeabs.peaks (0.23, 8.21, 116.61 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + H LEU 21 OK 100 100 100 100 3.6-3.8 2133=100, 2.1/845=79...(14) QD1 LEU 54 - H LEU 21 far 8 85 10 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 848 from nnoeabs.peaks (8.30, 8.30, 119.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 22 + H ILE 22 OK 100 100 - 100 Peak 849 from nnoeabs.peaks (4.21, 8.30, 119.46 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + H ILE 22 OK 100 100 100 100 2.7-2.8 3.0=100 HA THR 17 - H ILE 22 far 0 85 0 - 6.6-6.9 HA VAL 26 - H ILE 22 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 850 from nnoeabs.peaks (1.91, 8.30, 119.46 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 22 + H ILE 22 OK 100 100 100 100 2.7-2.8 2147=71, 2.1/2154=50...(16) HB2 LEU 21 + H ILE 22 OK 86 89 100 97 2.5-3.8 1.8/68=40, 3.8/65=32...(16) HB2 GLU 28 - H ILE 22 far 0 100 0 - 8.0-8.8 HB VAL 50 - H ILE 22 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 851 from nnoeabs.peaks (0.92, 8.30, 119.46 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 22 + H ILE 22 OK 100 100 100 100 3.7-3.8 2154=77, 2.1/2147=62...(15) QD2 LEU 27 + H ILE 22 OK 98 100 100 98 3.8-4.1 6524/852=36, 6402/3.6=32...(18) QD1 LEU 27 - H ILE 22 far 0 100 0 - 5.8-6.2 QD1 LEU 41 - H ILE 22 far 0 99 0 - 6.0-8.6 QD1 LEU 126 - H ILE 22 far 0 90 0 - 9.8-12.4 Violated in 20 structures by 0.05 A. Peak 852 from nnoeabs.peaks (1.85, 8.30, 119.46 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + H ILE 22 OK 100 100 100 100 1.8-1.9 1.8/853=67, 2.1/854=62...(16) HB3 GLU 28 - H ILE 22 far 0 81 0 - 8.3-8.8 HG LEU 41 - H ILE 22 far 0 92 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 853 from nnoeabs.peaks (0.84, 8.30, 119.46 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 22 + H ILE 22 OK 100 100 100 100 2.7-3.0 1.8/852=77, 2.1/2175=64...(16) QD2 LEU 114 - H ILE 22 far 0 93 0 - 9.0-9.4 HB2 ASN 118 - H ILE 22 far 0 90 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 854 from nnoeabs.peaks (0.80, 8.30, 119.46 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 22 + H ILE 22 OK 100 100 100 100 3.5-3.6 2175=87, 2.1/852=70...(15) QD1 LEU 111 - H ILE 22 far 0 100 0 - 9.4-10.3 HB2 ASN 118 - H ILE 22 far 0 81 0 - 9.6-11.6 Violated in 20 structures by 0.09 A. Peak 855 from nnoeabs.peaks (8.74, 8.74, 120.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + H THR 23 OK 100 100 - 100 Peak 856 from nnoeabs.peaks (3.94, 8.74, 120.32 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 23 + H THR 23 OK 100 100 100 100 2.8-2.8 3.0=100 HA2 GLY 25 - H THR 23 far 0 100 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 857 from nnoeabs.peaks (4.51, 8.74, 120.32 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 23 + H THR 23 OK 98 100 100 98 2.6-2.8 2186=78, 2.1/858=62...(6) HA LEU 27 - H THR 23 far 0 81 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 858 from nnoeabs.peaks (1.32, 8.74, 120.32 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 23 + H THR 23 OK 100 100 100 100 1.9-2.1 2190=95, 2.1/857=69...(9) QG2 THR 17 - H THR 23 far 0 96 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 859 from nnoeabs.peaks (8.09, 8.09, 119.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H LEU 24 OK 100 100 - 100 Peak 860 from nnoeabs.peaks (4.10, 8.09, 119.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 24 + H LEU 24 OK 100 100 100 100 2.8-2.8 3.0=100 HA3 GLY 25 - H LEU 24 far 0 90 0 - 4.9-5.2 HA ARG 57 - H LEU 24 far 0 90 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 861 from nnoeabs.peaks (1.51, 8.09, 119.66 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + H LEU 24 OK 100 100 100 100 2.1-2.4 1.8/862=61, 3.9=59...(16) HB3 LEU 114 - H LEU 24 far 0 99 0 - 9.9-10.6 HB3 LEU 58 - H LEU 24 far 0 85 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 862 from nnoeabs.peaks (1.22, 8.09, 119.66 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + H LEU 24 OK 100 100 100 100 3.4-3.6 1.8/861=82, 3.9=79...(14) QG2 VAL 18 - H LEU 24 far 0 95 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 863 from nnoeabs.peaks (1.45, 8.09, 119.66 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 24 + H LEU 24 OK 99 100 100 99 2.5-3.2 2215=66, 2.1/864=50...(12) HG3 ARG 57 - H LEU 24 far 0 89 0 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 864 from nnoeabs.peaks (0.66, 8.09, 119.66 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + H LEU 24 OK 100 100 100 100 3.2-3.9 2222=84, 2.1/863=81...(12) QD1 LEU 21 - H LEU 24 far 0 98 0 - 6.5-6.7 QD1 LEU 45 - H LEU 24 far 0 87 0 - 9.6-11.6 Violated in 14 structures by 0.09 A. Peak 865 from nnoeabs.peaks (0.06, 8.09, 119.66 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + H LEU 24 OK 100 100 100 100 3.8-4.0 2.1/863=85, 2.1/864=74...(16) Violated in 9 structures by 0.02 A. Peak 866 from nnoeabs.peaks (7.82, 7.82, 105.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + H GLY 25 OK 100 100 - 100 Peak 867 from nnoeabs.peaks (3.94, 7.82, 105.62 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 25 + H GLY 25 OK 100 100 100 100 2.3-2.9 3.0=100 HA THR 23 + H GLY 25 OK 81 100 95 86 3.5-4.1 3.6/1439=36, 6445=30...(7) Violated in 0 structures by 0.00 A. Peak 868 from nnoeabs.peaks (4.11, 7.82, 105.62 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 25 + H GLY 25 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 24 + H GLY 25 OK 88 90 100 98 3.4-3.5 3.6=69, 3.0/1439=45...(13) HA ARG 57 - H GLY 25 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 869 from nnoeabs.peaks (7.25, 7.25, 109.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 26 + H VAL 26 OK 100 100 - 100 Peak 870 from nnoeabs.peaks (4.22, 7.25, 109.76 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 26 + H VAL 26 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 22 + H VAL 26 OK 95 100 100 95 3.5-4.2 6423/93=45, 6489/1440=43...(11) Violated in 0 structures by 0.00 A. Peak 871 from nnoeabs.peaks (2.19, 7.25, 109.76 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + H VAL 26 OK 100 100 100 100 3.7-3.8 3.9=100 HB VAL 49 - H VAL 26 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 872 from nnoeabs.peaks (0.63, 7.25, 109.76 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 26 + H VAL 26 OK 97 100 100 97 2.0-2.2 2252=63, 5497/93=31...(23) QG1 VAL 26 + H VAL 26 OK 88 95 100 94 2.5-2.9 2.1/2252=48, 4.0=36...(19) QD1 LEU 21 - H VAL 26 far 0 60 0 - 5.6-6.2 QD1 LEU 45 - H VAL 26 far 0 83 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 873 from nnoeabs.peaks (0.61, 7.25, 109.76 ppm; 2.82 A): 2 out of 2 assignments used, quality = 0.99: * QG1 VAL 26 + H VAL 26 OK 94 100 100 94 2.5-2.9 2.1/2252=48, 4.0=36...(19) QG2 VAL 26 + H VAL 26 OK 91 95 100 97 2.0-2.2 2252=60, 5497/93=29...(23) Violated in 0 structures by 0.00 A. Peak 874 from nnoeabs.peaks (6.76, 6.76, 120.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + H LEU 27 OK 100 100 - 100 Peak 875 from nnoeabs.peaks (4.54, 6.76, 120.67 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + H LEU 27 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 23 - H LEU 27 far 0 81 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 876 from nnoeabs.peaks (1.40, 6.76, 120.67 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 27 + H LEU 27 OK 100 100 100 100 2.5-2.8 1.8/877=69, 4.0=63...(16) Violated in 0 structures by 0.00 A. Peak 877 from nnoeabs.peaks (1.01, 6.76, 120.67 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 27 + H LEU 27 OK 100 100 100 100 3.0-3.4 1.8/876=75, 4.0=69...(18) QG1 VAL 18 - H LEU 27 far 0 78 0 - 6.6-7.2 QD2 LEU 58 - H LEU 27 far 0 95 0 - 8.7-9.7 QD1 LEU 58 - H LEU 27 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 878 from nnoeabs.peaks (1.65, 6.76, 120.67 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + H LEU 27 OK 100 100 100 100 4.2-4.5 2283=81, 3.0/876=81...(13) HB3 LEU 41 - H LEU 27 far 0 100 0 - 9.8-12.2 HG LEU 51 - H LEU 27 far 0 87 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 879 from nnoeabs.peaks (0.93, 6.76, 120.67 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.99: * QD1 LEU 27 + H LEU 27 OK 95 100 95 100 4.3-4.5 2291/3.0=59, 3.1/876=55...(12) QD2 LEU 27 + H LEU 27 OK 85 100 85 100 4.3-4.6 3.1/876=55, 3.1/877=54...(19) QG2 ILE 22 - H LEU 27 far 0 100 0 - 4.7-5.1 QD1 LEU 41 - H LEU 27 far 0 99 0 - 7.4-10.4 QG2 VAL 49 - H LEU 27 far 0 99 0 - 9.2-10.2 Violated in 20 structures by 0.33 A. Peak 880 from nnoeabs.peaks (0.92, 6.76, 120.67 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 27 + H LEU 27 OK 95 100 95 100 4.3-4.5 2291/3.0=59, 3.1/876=55...(12) * QD2 LEU 27 + H LEU 27 OK 85 100 85 100 4.3-4.6 3.1/876=55, 3.1/877=54...(19) QG2 ILE 22 - H LEU 27 far 0 100 0 - 4.7-5.1 QD1 LEU 41 - H LEU 27 far 0 98 0 - 7.4-10.4 QG2 VAL 49 - H LEU 27 far 0 100 0 - 9.2-10.2 Violated in 20 structures by 0.33 A. Peak 881 from nnoeabs.peaks (8.50, 8.50, 124.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H GLU 28 OK 100 100 - 100 Peak 882 from nnoeabs.peaks (4.16, 8.50, 124.97 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + H GLU 28 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 883 from nnoeabs.peaks (1.90, 8.50, 124.97 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.98: * HB2 GLU 28 + H GLU 28 OK 98 100 100 98 3.2-3.6 2310=67, 1.8/2316=50...(12) HB2 LEU 21 - H GLU 28 far 0 78 0 - 5.6-7.1 HB VAL 50 - H GLU 28 far 0 85 0 - 6.5-7.8 HB ILE 22 - H GLU 28 far 0 100 0 - 7.6-8.0 Violated in 20 structures by 0.38 A. Peak 884 from nnoeabs.peaks (1.87, 8.50, 124.97 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.95: * HB3 GLU 28 + H GLU 28 OK 95 100 100 95 2.1-2.4 2316=58, 1.8/2310=54...(10) HB VAL 50 - H GLU 28 far 0 92 0 - 6.5-7.8 HG12 ILE 22 - H GLU 28 far 0 81 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 885 from nnoeabs.peaks (2.23, 8.50, 124.97 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLU 28 + H GLU 28 OK 99 100 100 99 3.7-4.0 3.0/884=59, 3.0/883=58...(12) ! HG2 GLU 28 - H GLU 28 far 10 100 10 - 2.5-4.3 Violated in 20 structures by 0.50 A. Peak 886 from nnoeabs.peaks (2.23, 8.50, 124.97 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 28 + H GLU 28 OK 99 100 100 99 3.7-4.0 3.0/884=59, 3.0/883=58...(12) HG2 GLU 28 - H GLU 28 far 10 100 10 - 2.5-4.3 Violated in 20 structures by 0.50 A. Peak 887 from nnoeabs.peaks (8.61, 8.61, 118.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H SER 29 OK 100 100 - 100 Peak 888 from nnoeabs.peaks (4.43, 8.61, 118.55 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + H SER 29 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 889 from nnoeabs.peaks (3.81, 8.61, 118.55 ppm; 2.75 A): 2 out of 2 assignments used, quality = 0.92: HB3 SER 29 + H SER 29 OK 89 100 100 89 2.6-2.9 2338=66, 6579/106=36...(7) * HB2 SER 29 + H SER 29 OK 30 100 40 75 3.3-3.9 1.8/2342=46, 3.9=35...(6) Violated in 9 structures by 0.03 A. Peak 890 from nnoeabs.peaks (3.81, 8.61, 118.55 ppm; 2.75 A): 2 out of 3 assignments used, quality = 0.92: * HB3 SER 29 + H SER 29 OK 89 100 100 89 2.6-2.9 2342=66, 6579/106=36...(7) HB2 SER 29 + H SER 29 OK 30 100 40 75 3.3-3.9 1.8/2342=46, 3.9=35...(6) HA THR 19 - H SER 29 far 0 57 0 - 7.9-9.2 Violated in 9 structures by 0.03 A. Peak 891 from nnoeabs.peaks (8.49, 8.49, 119.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + H LYS 31 OK 100 100 - 100 Peak 892 from nnoeabs.peaks (4.08, 8.49, 119.53 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + H LYS 31 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 893 from nnoeabs.peaks (1.73, 8.49, 119.53 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + H LYS 31 OK 100 100 100 100 2.4-3.6 4.0=83, 120/118=50...(16) Violated in 0 structures by 0.00 A. Peak 894 from nnoeabs.peaks (1.88, 8.49, 119.53 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + H LYS 31 OK 100 100 100 100 2.6-4.1 4.0=100 HB2 GLU 28 - H LYS 31 far 0 85 0 - 6.6-8.5 HB ILE 22 - H LYS 31 far 0 73 0 - 7.2-11.4 HB3 GLU 28 - H LYS 31 far 0 92 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 895 from nnoeabs.peaks (1.37, 8.49, 119.53 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + H LYS 31 OK 100 100 100 100 3.0-4.6 4.7=83, 2399/2.9=81...(15) HB2 LEU 27 - H LYS 31 far 0 68 0 - 9.5-12.4 Violated in 4 structures by 0.04 A. Peak 896 from nnoeabs.peaks (1.46, 8.49, 119.53 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + H LYS 31 OK 100 100 100 100 3.0-4.5 2435=77, 2400/2.9=75...(15) Violated in 4 structures by 0.03 A. Peak 897 from nnoeabs.peaks (1.62, 8.49, 119.53 ppm; 4.45 A): 3 out of 7 assignments used, quality = 0.99: HG2 PRO 30 + H LYS 31 OK 94 99 100 95 2.4-5.0 3.8/111=67, 1.8/115=60...(5) * HD2 LYS 31 + H LYS 31 OK 70 100 70 100 4.6-6.1 3.4/893=68, 3.0/896=67...(18) HD3 LYS 31 + H LYS 31 OK 65 100 65 100 4.6-5.7 3.4/893=68, 3.0/896=67...(18) HB3 LYS 32 - H LYS 31 far 9 87 10 - 5.1-6.5 HD3 LYS 32 - H LYS 31 far 5 97 5 - 4.3-7.7 HD2 LYS 32 - H LYS 31 far 0 97 0 - 5.4-7.7 HB ILE 34 - H LYS 31 far 0 68 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 898 from nnoeabs.peaks (1.62, 8.49, 119.53 ppm; 4.45 A): 3 out of 7 assignments used, quality = 0.99: HG2 PRO 30 + H LYS 31 OK 94 99 100 95 2.4-5.0 3.8/111=67, 1.8/115=60...(5) HD2 LYS 31 + H LYS 31 OK 70 100 70 100 4.6-6.1 3.4/893=68, 3.0/896=67...(18) * HD3 LYS 31 + H LYS 31 OK 65 100 65 100 4.6-5.7 3.4/893=68, 3.0/896=67...(18) HB3 LYS 32 - H LYS 31 far 9 87 10 - 5.1-6.5 HD3 LYS 32 - H LYS 31 far 5 97 5 - 4.3-7.7 HD2 LYS 32 - H LYS 31 far 0 97 0 - 5.4-7.7 HB ILE 34 - H LYS 31 far 0 68 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 901 from nnoeabs.peaks (7.41, 7.41, 116.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + H LYS 32 OK 100 100 - 100 Peak 902 from nnoeabs.peaks (4.42, 7.41, 116.61 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + H LYS 32 OK 100 100 100 100 2.9-2.9 2.9=100 HA SER 29 - H LYS 32 far 0 97 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 903 from nnoeabs.peaks (1.79, 7.41, 116.61 ppm; 3.43 A): 2 out of 3 assignments used, quality = 0.99: * HB2 LYS 32 + H LYS 32 OK 99 100 100 99 2.5-3.9 2495=67, 1.8/2505=63...(16) HG3 PRO 30 + H LYS 32 OK 21 76 30 94 3.6-5.6 2.3/6610=61, 2.3/6611=52...(6) HB2 PRO 37 - H LYS 32 far 0 100 0 - 9.4-12.4 Violated in 6 structures by 0.01 A. Peak 904 from nnoeabs.peaks (1.64, 7.41, 116.61 ppm; 3.24 A): 2 out of 8 assignments used, quality = 0.99: * HB3 LYS 32 + H LYS 32 OK 98 100 100 98 3.4-3.9 2505=65, 1.8/903=53...(13) HG2 PRO 30 + H LYS 32 OK 27 68 45 87 2.5-4.9 2.3/6610=55, 2.3/6611=46...(6) HD3 LYS 32 - H LYS 32 far 3 60 5 - 3.6-5.4 HD2 LYS 32 - H LYS 32 far 0 60 0 - 4.7-5.6 HB ILE 34 - H LYS 32 far 0 99 0 - 5.8-8.3 HD3 LYS 31 - H LYS 32 far 0 87 0 - 5.9-6.9 HD2 LYS 31 - H LYS 32 far 0 87 0 - 6.0-6.8 HG LEU 27 - H LYS 32 far 0 95 0 - 9.6-11.0 Violated in 16 structures by 0.21 A. Peak 905 from nnoeabs.peaks (1.22, 7.41, 116.61 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + H LYS 32 OK 100 100 100 100 2.6-3.8 1.8/906=76, 3.0/2505=58...(15) QG2 VAL 18 - H LYS 32 far 0 97 0 - 7.9-9.4 Violated in 10 structures by 0.02 A. Peak 906 from nnoeabs.peaks (1.26, 7.41, 116.61 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + H LYS 32 OK 100 100 100 100 2.2-3.8 1.8/905=72, 2525=59...(16) QG2 THR 19 - H LYS 32 far 0 100 0 - 7.3-10.9 Violated in 1 structures by 0.00 A. Peak 907 from nnoeabs.peaks (1.61, 7.41, 116.61 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.86: HG2 PRO 30 + H LYS 32 OK 65 100 70 93 2.5-4.9 2.3/6610=64, 2.3/6611=55...(5) HB3 LYS 32 + H LYS 32 OK 60 60 100 99 3.4-3.9 4.0=68, 1.8/2495=62...(13) HD3 LYS 32 - H LYS 32 far 5 100 5 - 3.6-5.4 ! HD2 LYS 32 - H LYS 32 far 0 100 0 - 4.7-5.6 HD3 LYS 31 - H LYS 32 far 0 97 0 - 5.9-6.9 HD2 LYS 31 - H LYS 32 far 0 97 0 - 6.0-6.8 Violated in 7 structures by 0.02 A. Peak 908 from nnoeabs.peaks (1.61, 7.41, 116.61 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.86: HG2 PRO 30 + H LYS 32 OK 65 100 70 93 2.5-4.9 2.3/6610=64, 2.3/6611=55...(5) HB3 LYS 32 + H LYS 32 OK 60 60 100 99 3.4-3.9 4.0=68, 1.8/2495=62...(13) ! HD3 LYS 32 - H LYS 32 far 5 100 5 - 3.6-5.4 HD2 LYS 32 - H LYS 32 far 0 100 0 - 4.7-5.6 HD3 LYS 31 - H LYS 32 far 0 97 0 - 5.9-6.9 HD2 LYS 31 - H LYS 32 far 0 97 0 - 6.0-6.8 Violated in 7 structures by 0.02 A. Peak 911 from nnoeabs.peaks (8.10, 8.10, 116.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H THR 33 OK 100 100 - 100 Peak 912 from nnoeabs.peaks (3.86, 8.10, 116.36 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 33 + H THR 33 OK 99 100 100 99 2.8-2.9 2.9=96, 3.0/2579=41...(11) HB THR 33 + H THR 33 OK 96 100 100 96 2.2-2.6 2579=78, 2.1/914=43...(9) HB2 SER 35 - H THR 33 far 0 100 0 - 6.7-9.5 HA GLU 15 - H THR 33 far 0 97 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 913 from nnoeabs.peaks (3.86, 8.10, 116.36 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: HA THR 33 + H THR 33 OK 99 100 100 99 2.8-2.9 2.9=96, 3.0/2579=41...(11) * HB THR 33 + H THR 33 OK 96 100 100 96 2.2-2.6 2579=78, 2.1/914=43...(9) HB2 SER 35 - H THR 33 far 0 100 0 - 6.7-9.5 HA GLU 15 - H THR 33 far 0 96 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 914 from nnoeabs.peaks (1.05, 8.10, 116.36 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 33 + H THR 33 OK 99 100 100 99 2.2-3.4 2583=84, 2.1/2579=78...(6) HG13 ILE 34 - H THR 33 far 14 97 15 - 4.1-5.4 Violated in 0 structures by 0.00 A. Peak 915 from nnoeabs.peaks (8.59, 8.59, 127.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 34 + H ILE 34 OK 100 100 - 100 Peak 916 from nnoeabs.peaks (3.90, 8.59, 127.47 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 34 + H ILE 34 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 917 from nnoeabs.peaks (1.65, 8.59, 127.47 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 34 + H ILE 34 OK 100 100 100 100 2.8-3.5 2594=92, 2.1/918=52...(14) HB3 LYS 32 - H ILE 34 far 15 99 15 - 2.4-6.3 Violated in 3 structures by 0.04 A. Peak 918 from nnoeabs.peaks (0.50, 8.59, 127.47 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + H ILE 34 OK 100 100 100 100 3.9-4.0 2601=86, 2.1/917=80...(12) Violated in 20 structures by 0.28 A. Peak 919 from nnoeabs.peaks (0.55, 8.59, 127.47 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + H ILE 34 OK 100 100 100 100 3.8-3.9 2608=82, 1.8/2615=71...(12) Violated in 20 structures by 0.12 A. Peak 920 from nnoeabs.peaks (1.06, 8.59, 127.47 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + H ILE 34 OK 99 100 100 99 2.6-2.9 2615=51, 1.8/919=50...(12) QG2 THR 33 + H ILE 34 OK 93 97 100 96 2.4-3.0 5537=72, 2.1/5536=59...(6) Violated in 0 structures by 0.00 A. Peak 921 from nnoeabs.peaks (0.18, 8.59, 127.47 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + H ILE 34 OK 100 100 100 100 4.1-4.3 2622=100, 2.1/919=80...(12) Violated in 19 structures by 0.11 A. Peak 922 from nnoeabs.peaks (7.88, 7.88, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + H ASP 36 OK 100 100 - 100 Peak 923 from nnoeabs.peaks (5.10, 7.88, 119.17 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + H ASP 36 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 924 from nnoeabs.peaks (2.84, 7.88, 119.17 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 36 + H ASP 36 OK 100 100 100 100 2.6-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 925 from nnoeabs.peaks (2.55, 7.88, 119.17 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + H ASP 36 OK 100 100 100 100 2.6-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 926 from nnoeabs.peaks (8.52, 8.52, 118.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 38 + H GLU 38 OK 100 100 - 100 Peak 927 from nnoeabs.peaks (3.76, 8.52, 118.38 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + H GLU 38 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 SER 13 - H GLU 38 far 0 99 0 - 7.0-10.7 HB3 SER 35 - H GLU 38 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 928 from nnoeabs.peaks (1.94, 8.52, 118.38 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 38 + H GLU 38 OK 100 100 100 100 2.1-3.1 2705=100, 1.8/2711=69...(11) HB3 MET 11 - H GLU 38 far 0 71 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 929 from nnoeabs.peaks (2.06, 8.52, 118.38 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 38 + H GLU 38 OK 98 100 100 98 2.1-3.6 1.8/2705=68, 2711=67...(11) HG3 PRO 37 + H GLU 38 OK 76 97 80 98 3.7-4.4 1.8/5546=47, 2.3/146=46...(11) HB2 GLU 15 - H GLU 38 far 0 65 0 - 7.1-8.6 HB3 GLN 16 - H GLU 38 far 0 83 0 - 9.8-12.5 Violated in 18 structures by 0.09 A. Peak 930 from nnoeabs.peaks (2.24, 8.52, 118.38 ppm; 3.21 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLU 38 + H GLU 38 OK 97 100 100 97 2.0-3.9 3.0/2705=49, 3.0/2711=42...(13) * HG2 GLU 38 + H GLU 38 OK 87 100 90 97 2.8-4.6 3.0/2705=49, 3.0/2711=42...(13) HB3 PRO 37 + H GLU 38 OK 24 71 35 98 3.1-4.4 3.9=54, 1.8/146=50...(11) HG3 GLU 15 - H GLU 38 far 0 97 0 - 4.9-6.8 Violated in 1 structures by 0.00 A. Peak 931 from nnoeabs.peaks (2.24, 8.52, 118.38 ppm; 3.21 A): 3 out of 4 assignments used, quality = 1.00: * HG3 GLU 38 + H GLU 38 OK 97 100 100 97 2.0-3.9 3.0/2705=49, 3.0/2711=42...(13) HG2 GLU 38 + H GLU 38 OK 87 100 90 97 2.8-4.6 3.0/2705=49, 3.0/2711=42...(13) HB3 PRO 37 + H GLU 38 OK 23 68 35 98 3.1-4.4 3.9=54, 1.8/146=50...(11) HG3 GLU 15 - H GLU 38 far 0 97 0 - 4.9-6.8 Violated in 1 structures by 0.00 A. Peak 932 from nnoeabs.peaks (8.09, 8.09, 108.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 HD22 ASN 79 + HD22 ASN 79 OK 57 57 - 100 Peak 933 from nnoeabs.peaks (3.60, 8.09, 108.32 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HA2 GLY 39 + H GLY 39 OK 100 100 100 100 2.3-2.9 2.9=100 HD2 PRO 70 + HD22 ASN 79 OK 44 61 75 97 3.3-4.9 2.3/7272=50, ~7273=30...(14) HA2 GLY 48 - HD22 ASN 79 poor 19 42 50 90 3.6-6.5 6882/3.5=24, 7373/3.5=22...(15) HA GLU 75 - HD22 ASN 79 far 0 47 0 - 4.4-5.8 HA LEU 111 - H GLY 39 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 934 from nnoeabs.peaks (3.81, 8.09, 108.32 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 39 + H GLY 39 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 SER 74 - HD22 ASN 79 far 0 36 0 - 8.5-10.7 HB3 SER 74 - HD22 ASN 79 far 0 34 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 935 from nnoeabs.peaks (8.49, 8.49, 123.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 40 OK 100 100 - 100 Peak 936 from nnoeabs.peaks (4.34, 8.49, 123.07 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H PHE 40 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 17 - H PHE 40 far 0 97 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 937 from nnoeabs.peaks (2.90, 8.49, 123.07 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.99: * HB2 PHE 40 + H PHE 40 OK 99 100 100 99 2.3-2.9 1.8/938=73, 2742=71...(8) HB3 ASN 12 - H PHE 40 far 0 97 0 - 8.6-12.0 HE2 LYS 32 - H PHE 40 far 0 65 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 938 from nnoeabs.peaks (3.35, 8.49, 123.07 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 40 + H PHE 40 OK 99 100 100 99 2.3-2.9 2749=74, 1.8/937=69...(8) Violated in 0 structures by 0.00 A. Peak 941 from nnoeabs.peaks (7.12, 8.49, 123.07 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + H PHE 40 OK 100 100 100 100 4.1-4.2 2.5/938=80, 2.5/937=79...(14) Violated in 20 structures by 0.14 A. Peak 942 from nnoeabs.peaks (8.54, 8.54, 122.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 41 + H LEU 41 OK 100 100 - 100 Peak 943 from nnoeabs.peaks (3.64, 8.54, 122.77 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H LEU 41 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 46 - H LEU 41 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 944 from nnoeabs.peaks (1.98, 8.54, 122.77 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + H LEU 41 OK 100 100 100 100 2.2-3.6 1.8/945=69, 2784=68...(17) HG LEU 45 - H LEU 41 far 0 97 0 - 5.7-8.2 HB2 LYS 46 - H LEU 41 far 0 92 0 - 8.6-10.1 HG LEU 114 - H LEU 41 far 0 100 0 - 8.6-9.4 Violated in 8 structures by 0.04 A. Peak 945 from nnoeabs.peaks (1.66, 8.54, 122.77 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + H LEU 41 OK 100 100 100 100 2.4-3.6 1.8/944=75, 4.1=66...(16) HG3 GLN 42 - H LEU 41 far 0 60 0 - 4.5-7.3 HB3 GLN 42 - H LEU 41 far 0 83 0 - 4.6-6.3 HB ILE 34 - H LEU 41 far 0 98 0 - 7.2-8.3 HG LEU 27 - H LEU 41 far 0 100 0 - 8.2-9.1 HG LEU 51 - H LEU 41 far 0 78 0 - 9.8-10.7 Violated in 11 structures by 0.02 A. Peak 946 from nnoeabs.peaks (1.83, 8.54, 122.77 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + H LEU 41 OK 100 100 100 100 2.0-4.0 2.1/2812=75, 2.1/947=69...(15) HG12 ILE 22 - H LEU 41 far 0 92 0 - 9.4-10.7 Violated in 1 structures by 0.01 A. Peak 947 from nnoeabs.peaks (0.89, 8.54, 122.77 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 41 + H LEU 41 OK 100 100 100 100 2.1-3.9 2805=94, 2.1/2812=75...(16) HB2 GLN 42 - H LEU 41 far 6 63 10 - 4.5-6.6 Violated in 2 structures by 0.01 A. Peak 948 from nnoeabs.peaks (0.93, 8.54, 122.77 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + H LEU 41 OK 100 100 100 100 3.1-3.8 2812=100, 2.1/947=68...(15) HB2 GLN 42 - H LEU 41 far 9 92 10 - 4.5-6.6 QD2 LEU 27 - H LEU 41 far 0 98 0 - 5.1-5.8 QD1 LEU 27 - H LEU 41 far 0 99 0 - 6.0-7.1 QG2 VAL 115 - H LEU 41 far 0 99 0 - 8.6-9.7 Violated in 9 structures by 0.02 A. Peak 949 from nnoeabs.peaks (8.05, 8.05, 119.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + H GLN 42 OK 100 100 - 100 Peak 950 from nnoeabs.peaks (3.21, 8.05, 119.04 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H GLN 42 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 951 from nnoeabs.peaks (0.92, 8.05, 119.04 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 42 + H GLN 42 OK 100 100 100 100 2.2-3.6 2827=72, 1.8/2835=59...(18) QD1 LEU 41 - H GLN 42 far 9 92 10 - 3.8-4.7 QD2 LEU 41 - H GLN 42 far 0 63 0 - 4.2-4.5 QD2 LEU 27 - H GLN 42 far 0 99 0 - 6.3-6.9 QD1 LEU 27 - H GLN 42 far 0 98 0 - 6.9-7.8 QG2 VAL 115 - H GLN 42 far 0 99 0 - 8.7-9.9 Violated in 4 structures by 0.07 A. Peak 952 from nnoeabs.peaks (1.64, 8.05, 119.04 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 42 + H GLN 42 OK 100 100 100 100 2.2-3.6 2835=74, 1.8/951=71...(18) HB3 LEU 41 + H GLN 42 OK 81 83 100 98 2.0-3.9 4.2=46, 1.8/170=40...(14) HG LEU 101 - H GLN 42 far 0 89 0 - 7.1-8.6 HG LEU 51 - H GLN 42 far 0 100 0 - 8.3-9.3 HG LEU 27 - H GLN 42 far 0 90 0 - 9.6-10.6 HB ILE 34 - H GLN 42 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 953 from nnoeabs.peaks (1.76, 8.05, 119.04 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + H GLN 42 OK 100 100 100 100 2.5-4.6 2843=77, 3.0/951=69...(12) HB2 LEU 45 + H GLN 42 OK 61 99 65 95 4.3-5.1 6032/3.0=72, ~6033=27...(10) HB2 PRO 37 - H GLN 42 far 0 65 0 - 6.2-7.8 HB3 LYS 46 - H GLN 42 far 0 99 0 - 6.5-8.5 Violated in 15 structures by 0.09 A. Peak 954 from nnoeabs.peaks (1.69, 8.05, 119.04 ppm; 3.39 A): 2 out of 2 assignments used, quality = 0.73: HB3 LEU 41 + H GLN 42 OK 59 60 100 98 2.0-3.9 4.2=53, 1.8/170=45...(13) * HG3 GLN 42 + H GLN 42 OK 35 100 35 100 2.3-4.4 3.0/951=55, 2851=54...(12) Violated in 7 structures by 0.04 A. Peak 955 from nnoeabs.peaks (6.76, 8.05, 119.04 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.98: HZ PHE 107 + H GLN 42 OK 97 97 100 100 3.0-3.9 4769=95, 2.2/4767=75...(19) * HE21 GLN 42 + H GLN 42 OK 35 100 35 99 4.3-6.8 4.4/951=59, 3.5/2851=59...(9) H VAL 110 - H GLN 42 far 0 71 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 957 from nnoeabs.peaks (7.50, 7.50, 118.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 958 from nnoeabs.peaks (3.92, 7.50, 118.06 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 959 from nnoeabs.peaks (1.34, 7.50, 118.06 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.1 2862=98, 185/183=34...(12) HG3 LYS 46 - H ALA 43 far 0 100 0 - 6.6-7.3 HG2 LYS 46 - H ALA 43 far 0 100 0 - 7.6-8.1 QG2 THR 17 - H ALA 43 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 960 from nnoeabs.peaks (7.95, 7.95, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 44 + H SER 44 OK 100 100 - 100 Peak 961 from nnoeabs.peaks (4.07, 7.95, 112.45 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + H SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 HA TYR 102 - H SER 44 far 0 81 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 962 from nnoeabs.peaks (3.46, 7.95, 112.45 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.89: * HB2 SER 44 + H SER 44 OK 89 100 100 89 2.6-3.6 4.0=66, 188/1453=38...(4) HA VAL 18 - H SER 44 far 0 76 0 - 8.2-9.2 Violated in 8 structures by 0.02 A. Peak 963 from nnoeabs.peaks (3.50, 7.95, 112.45 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.91: * HB3 SER 44 + H SER 44 OK 91 100 100 91 2.1-2.6 4.0=63, 189/1453=38...(5) HA VAL 18 - H SER 44 far 0 87 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 964 from nnoeabs.peaks (7.78, 7.78, 117.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 965 from nnoeabs.peaks (4.59, 7.78, 117.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 47 - H LEU 45 far 0 93 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 966 from nnoeabs.peaks (1.75, 7.78, 117.28 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 45 + H LEU 45 OK 100 100 100 100 2.2-2.7 4.0=69, 1.8/967=63...(15) HB3 LYS 46 + H LEU 45 OK 23 100 25 92 4.2-5.4 2939/190=54, 6856=27...(12) HG2 GLN 42 - H LEU 45 far 0 99 0 - 4.7-6.9 Violated in 0 structures by 0.00 A. Peak 967 from nnoeabs.peaks (1.45, 7.78, 117.28 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + H LEU 45 OK 100 100 100 100 3.5-3.7 4.0=90, 1.8/966=67...(13) HD2 LYS 46 - H LEU 45 far 0 99 0 - 6.6-7.7 HB3 LEU 101 - H LEU 45 far 0 97 0 - 7.6-8.7 QB ALA 14 - H LEU 45 far 0 92 0 - 8.1-9.3 QB ALA 98 - H LEU 45 far 0 65 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 968 from nnoeabs.peaks (1.97, 7.78, 117.28 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.96: * HG LEU 45 + H LEU 45 OK 94 100 95 99 2.0-4.4 2.1/970=58, 2.1/969=58...(12) HB2 LYS 46 + H LEU 45 OK 22 68 35 91 4.0-5.4 194/190=58, 1.8/6856=25...(12) HB2 LEU 41 - H LEU 45 far 0 97 0 - 5.0-5.8 HG LEU 114 - H LEU 45 far 0 99 0 - 8.3-9.3 Violated in 3 structures by 0.04 A. Peak 969 from nnoeabs.peaks (0.55, 7.78, 117.28 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + H LEU 45 OK 100 100 100 100 3.3-4.1 2.1/970=70, 2.1/968=63...(12) QG1 VAL 50 - H LEU 45 far 0 96 0 - 4.8-6.1 QD2 LEU 77 - H LEU 45 far 0 87 0 - 8.8-10.6 Violated in 7 structures by 0.05 A. Peak 970 from nnoeabs.peaks (0.65, 7.78, 117.28 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + H LEU 45 OK 100 100 100 100 2.2-3.9 2912=89, 2.1/969=69...(11) QD1 LEU 21 - H LEU 45 far 0 98 0 - 5.0-6.1 QD1 LEU 51 - H LEU 45 far 0 76 0 - 5.2-5.9 QG2 VAL 26 - H LEU 45 far 0 83 0 - 7.5-8.4 Violated in 1 structures by 0.00 A. Peak 971 from nnoeabs.peaks (6.90, 6.90, 121.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 46 + H LYS 46 OK 100 100 - 100 Peak 972 from nnoeabs.peaks (3.64, 6.90, 121.36 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 46 + H LYS 46 OK 100 100 100 100 2.7-2.8 2.9=100 HA LEU 41 - H LYS 46 far 0 99 0 - 6.1-6.9 HA ILE 80 - H LYS 46 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 973 from nnoeabs.peaks (2.00, 6.90, 121.36 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + H LYS 46 OK 100 100 100 100 2.1-3.0 2929=77, 1.8/2939=60...(23) HG LEU 45 - H LYS 46 far 0 68 0 - 4.2-5.2 HB2 LEU 41 - H LYS 46 far 0 92 0 - 6.7-7.7 HG LEU 114 - H LYS 46 far 0 87 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 974 from nnoeabs.peaks (1.75, 6.90, 121.36 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + H LYS 46 OK 100 100 100 100 2.2-3.1 2939=77, 1.8/194=71...(23) HB2 LEU 45 + H LYS 46 OK 96 100 100 96 2.7-3.1 1.8/193=48, 4.3=41...(11) HG2 GLN 42 - H LYS 46 far 10 99 10 - 3.6-6.8 Violated in 0 structures by 0.00 A. Peak 975 from nnoeabs.peaks (1.33, 6.90, 121.36 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.84: * HG2 LYS 46 + H LYS 46 OK 65 100 65 100 4.4-4.6 2.9/194=65, 2.9/2939=59...(20) HG3 LYS 46 + H LYS 46 OK 55 100 55 100 3.9-4.6 2.9/194=65, 2.9/2939=59...(20) QB ALA 43 - H LYS 46 poor 20 100 20 - 4.4-4.9 QG2 THR 17 - H LYS 46 far 0 100 0 - 8.8-9.4 Violated in 20 structures by 0.30 A. Peak 976 from nnoeabs.peaks (1.33, 6.90, 121.36 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.84: HG2 LYS 46 + H LYS 46 OK 65 100 65 100 4.4-4.6 2.9/194=65, 2.9/2939=59...(20) * HG3 LYS 46 + H LYS 46 OK 55 100 55 100 3.9-4.6 2.9/194=65, 2.9/2939=59...(20) QB ALA 43 - H LYS 46 poor 20 100 20 - 4.4-4.9 QG2 THR 17 - H LYS 46 far 0 100 0 - 8.8-9.4 Violated in 20 structures by 0.30 A. Peak 977 from nnoeabs.peaks (1.46, 6.90, 121.36 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 45 + H LYS 46 OK 98 99 100 100 3.3-4.1 4.3=78, 967/190=55...(10) ! HD2 LYS 46 - H LYS 46 far 0 100 0 - 4.9-5.4 HB3 LEU 101 - H LYS 46 far 0 85 0 - 6.3-7.1 QB ALA 14 - H LYS 46 far 0 99 0 - 9.6-10.9 Violated in 8 structures by 0.05 A. Peak 978 from nnoeabs.peaks (1.53, 6.90, 121.36 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + H LYS 46 OK 100 100 100 100 4.4-4.6 3.5/194=79, 3.5/2939=74...(16) Violated in 18 structures by 0.06 A. Peak 981 from nnoeabs.peaks (7.92, 7.92, 110.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 47 + H ASP 47 OK 100 100 - 100 Peak 982 from nnoeabs.peaks (4.58, 7.92, 110.25 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HA ASP 47 + H ASP 47 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 45 + H ASP 47 OK 56 93 85 71 3.7-4.7 3.6/197=46, 3.0/203=17...(6) HA GLU 69 - H ASP 47 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 983 from nnoeabs.peaks (3.54, 7.92, 110.25 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 47 + H ASP 47 OK 98 100 100 98 2.1-3.6 1.8/984=79, 4.0=76...(5) HA LEU 51 - H ASP 47 far 0 85 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 984 from nnoeabs.peaks (2.59, 7.92, 110.25 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.92: * HB3 ASP 47 + H ASP 47 OK 92 100 100 92 2.7-3.6 1.8/983=66, 4.0=64, 4.2/207=35 Violated in 12 structures by 0.05 A. Peak 985 from nnoeabs.peaks (7.77, 7.77, 103.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 48 + H GLY 48 OK 100 100 - 100 Peak 986 from nnoeabs.peaks (3.58, 7.77, 103.67 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + H GLY 48 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 51 - H GLY 48 far 0 78 0 - 5.9-6.4 HD2 PRO 70 - H GLY 48 far 0 60 0 - 7.2-8.3 HA GLU 75 - H GLY 48 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 987 from nnoeabs.peaks (4.25, 7.77, 103.67 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 48 + H GLY 48 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 52 - H GLY 48 far 0 68 0 - 8.3-8.8 HA VAL 26 - H GLY 48 far 0 65 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 988 from nnoeabs.peaks (8.25, 8.25, 122.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 49 + H VAL 49 OK 100 100 - 100 Peak 989 from nnoeabs.peaks (3.26, 8.25, 122.68 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + H VAL 49 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 990 from nnoeabs.peaks (2.19, 8.25, 122.68 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + H VAL 49 OK 100 100 100 100 2.4-2.7 3032=77, 2.1/992=77...(9) HG12 ILE 80 - H VAL 49 far 0 73 0 - 5.1-6.7 HB VAL 26 - H VAL 49 far 0 99 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 991 from nnoeabs.peaks (0.88, 8.25, 122.68 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.99: * QG1 VAL 49 + H VAL 49 OK 99 100 100 99 3.7-3.8 2.1/3042=63, 3037=62...(11) HG13 ILE 80 - H VAL 49 far 0 95 0 - 5.5-7.4 QD2 LEU 41 - H VAL 49 far 0 99 0 - 10.0-12.0 Violated in 20 structures by 0.46 A. Peak 992 from nnoeabs.peaks (0.92, 8.25, 122.68 ppm; 3.04 A): 1 out of 5 assignments used, quality = 0.99: * QG2 VAL 49 + H VAL 49 OK 99 100 100 99 1.9-2.4 3042=73, 2.1/990=51...(12) QD1 LEU 27 - H VAL 49 far 0 99 0 - 7.1-8.2 QD1 ILE 63 - H VAL 49 far 0 81 0 - 8.4-9.3 QD2 LEU 27 - H VAL 49 far 0 100 0 - 8.6-9.6 QD1 LEU 41 - H VAL 49 far 0 96 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 993 from nnoeabs.peaks (8.85, 8.85, 119.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H VAL 50 OK 100 100 - 100 Peak 994 from nnoeabs.peaks (3.39, 8.85, 119.41 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H VAL 50 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 21 - H VAL 50 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 995 from nnoeabs.peaks (1.88, 8.85, 119.41 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 50 + H VAL 50 OK 100 100 100 100 2.6-2.7 4.0=89, 2.1/997=81...(5) HB3 GLU 28 - H VAL 50 far 0 92 0 - 8.7-10.0 HG3 PRO 68 - H VAL 50 far 0 92 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 996 from nnoeabs.peaks (0.57, 8.85, 119.41 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 50 + H VAL 50 OK 100 100 100 100 3.7-3.8 4.0=82, 2.1/997=80...(5) QD2 LEU 45 - H VAL 50 far 14 96 15 - 4.5-7.3 QD2 LEU 77 - H VAL 50 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 997 from nnoeabs.peaks (1.13, 8.85, 119.41 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + H VAL 50 OK 100 100 100 100 1.9-2.3 3062=99, 3063/3.0=55...(8) HB3 LEU 54 - H VAL 50 far 0 81 0 - 6.7-8.2 QD2 LEU 117 - H VAL 50 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 998 from nnoeabs.peaks (8.42, 8.42, 117.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + H LEU 51 OK 100 100 - 100 Peak 999 from nnoeabs.peaks (3.56, 8.42, 117.45 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H LEU 51 OK 100 100 100 100 2.7-2.9 2.9=100 HA2 GLY 48 + H LEU 51 OK 58 78 90 82 3.3-4.8 3.6/1609=33...(8) HB2 ASP 47 - H LEU 51 far 0 85 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 1000 from nnoeabs.peaks (1.42, 8.42, 117.45 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + H LEU 51 OK 100 100 100 100 2.1-2.2 3.9=100 HB2 LEU 27 - H LEU 51 far 0 76 0 - 8.0-8.9 QB ALA 98 - H LEU 51 far 0 100 0 - 8.7-9.5 HB3 LEU 101 - H LEU 51 far 0 85 0 - 9.0-9.8 HB VAL 110 - H LEU 51 far 0 68 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1001 from nnoeabs.peaks (0.45, 8.42, 117.45 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + H LEU 51 OK 100 100 100 100 3.4-3.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 1002 from nnoeabs.peaks (1.63, 8.42, 117.45 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.99: * HG LEU 51 + H LEU 51 OK 99 100 100 99 2.8-3.2 3088=74, 2.1/1004=68...(9) HG2 ARG 53 - H LEU 51 far 7 73 10 - 4.3-7.8 HG LEU 101 - H LEU 51 far 0 92 0 - 7.9-8.3 HB3 LEU 41 - H LEU 51 far 0 78 0 - 8.4-11.2 HG LEU 27 - H LEU 51 far 0 87 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1003 from nnoeabs.peaks (0.16, 8.42, 117.45 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + H LEU 51 OK 100 100 100 100 3.9-4.0 3095=90, 3096/2.9=76...(6) QG1 VAL 110 - H LEU 51 far 0 83 0 - 6.4-7.4 QD2 LEU 84 - H LEU 51 far 0 83 0 - 8.3-9.2 Violated in 14 structures by 0.01 A. Peak 1004 from nnoeabs.peaks (0.62, 8.42, 117.45 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 51 + H LEU 51 OK 99 100 100 99 3.7-3.9 2.1/1002=69, 2.1/1003=65...(10) QD1 LEU 45 - H LEU 51 far 11 76 15 - 4.4-6.7 QG2 VAL 26 - H LEU 51 far 0 100 0 - 5.4-6.2 QG1 VAL 26 - H LEU 51 far 0 97 0 - 6.0-6.9 Violated in 19 structures by 0.04 A. Peak 1005 from nnoeabs.peaks (7.57, 7.57, 116.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 52 + H CYS 52 OK 100 100 - 100 Peak 1006 from nnoeabs.peaks (4.22, 7.57, 116.46 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 52 + H CYS 52 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 48 + H CYS 52 OK 27 68 75 54 4.2-5.7 1.8/225=20, 6891/230=18...(5) HA VAL 66 - H CYS 52 far 0 99 0 - 4.9-7.9 HA VAL 26 - H CYS 52 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1007 from nnoeabs.peaks (2.45, 7.57, 116.46 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + H CYS 52 OK 100 100 100 100 2.2-3.6 4.0=88, 1.8/1008=81...(10) HB3 CYS 87 - H CYS 52 far 0 90 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1008 from nnoeabs.peaks (3.12, 7.57, 116.46 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: * HB3 CYS 52 + H CYS 52 OK 99 100 100 99 2.1-3.0 4.0=71, 1.8/1007=66...(12) HD3 ARG 53 - H CYS 52 poor 16 81 20 - 4.0-7.1 HB3 CYS 76 - H CYS 52 far 0 100 0 - 8.7-11.4 HD3 ARG 57 - H CYS 52 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1009 from nnoeabs.peaks (8.54, 8.54, 120.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + H ARG 53 OK 100 100 - 100 Peak 1010 from nnoeabs.peaks (3.89, 8.54, 120.08 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 53 + H ARG 53 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 ASN 79 - H ARG 53 far 0 100 0 - 6.4-7.6 HD3 PRO 68 - H ARG 53 far 0 65 0 - 8.1-9.9 HB THR 62 - H ARG 53 far 0 65 0 - 9.4-10.5 HD2 PRO 68 - H ARG 53 far 0 71 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1011 from nnoeabs.peaks (1.74, 8.54, 120.08 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 53 + H ARG 53 OK 100 100 100 100 2.3-3.6 3129=82, 1.8/1012=77...(13) HB VAL 66 - H ARG 53 far 5 99 5 - 3.6-7.1 HB3 LEU 55 - H ARG 53 far 0 73 0 - 6.4-7.1 HB2 LEU 45 - H ARG 53 far 0 96 0 - 9.9-11.1 HG LEU 117 - H ARG 53 far 0 81 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1012 from nnoeabs.peaks (2.02, 8.54, 120.08 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + H ARG 53 OK 100 100 100 100 2.5-3.5 4.0=71, 1.8/1011=69...(14) HB2 GLU 56 - H ARG 53 far 8 85 10 - 4.4-6.6 HB2 LEU 55 - H ARG 53 far 0 78 0 - 4.9-5.7 HG3 PRO 70 - H ARG 53 far 0 83 0 - 9.6-12.3 Violated in 4 structures by 0.00 A. Peak 1013 from nnoeabs.peaks (1.61, 8.54, 120.08 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + H ARG 53 OK 100 100 100 100 1.9-4.0 3145=95, 1.8/1014=82...(19) HG12 ILE 63 - H ARG 53 far 0 99 0 - 4.8-7.4 HG LEU 51 - H ARG 53 far 0 73 0 - 6.3-7.0 HB2 LEU 59 - H ARG 53 far 0 93 0 - 9.7-10.5 Violated in 2 structures by 0.01 A. Peak 1014 from nnoeabs.peaks (1.83, 8.54, 120.08 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + H ARG 53 OK 100 100 100 100 1.9-3.8 3153=84, 1.8/1013=65...(18) HG13 ILE 63 - H ARG 53 far 0 99 0 - 4.8-7.1 HB3 ARG 57 - H ARG 53 far 0 92 0 - 6.5-9.3 HB2 PRO 60 - H ARG 53 far 0 73 0 - 9.5-11.6 Violated in 2 structures by 0.02 A. Peak 1015 from nnoeabs.peaks (3.18, 8.54, 120.08 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + H ARG 53 OK 100 100 100 100 1.9-4.9 3161=100, 3.0/1014=82...(16) Violated in 4 structures by 0.02 A. Peak 1016 from nnoeabs.peaks (3.10, 8.54, 120.08 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + H ARG 53 OK 100 100 100 100 2.0-4.7 3.0/1014=63, 3169=60...(20) HB3 CYS 52 + H ARG 53 OK 80 81 100 99 2.5-4.0 4.4=69, 1.8/233=65...(13) HD3 ARG 57 - H ARG 53 far 0 60 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 1017 from nnoeabs.peaks (8.94, 8.94, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H LEU 54 OK 100 100 - 100 Peak 1018 from nnoeabs.peaks (3.75, 8.94, 121.12 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 54 + H LEU 54 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1019 from nnoeabs.peaks (2.33, 8.94, 121.12 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 54 + H LEU 54 OK 100 100 100 100 2.1-2.3 1.8/1020=73, 4.0=68...(16) HG3 GLU 56 - H LEU 54 far 0 92 0 - 5.9-7.1 HB3 GLU 82 - H LEU 54 far 0 98 0 - 8.3-10.1 HB2 GLU 82 - H LEU 54 far 0 98 0 - 8.6-11.7 HB3 PRO 60 - H LEU 54 far 0 97 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1020 from nnoeabs.peaks (1.15, 8.94, 121.12 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + H LEU 54 OK 100 100 100 100 2.7-3.0 1.8/1019=72, 4.0=68...(15) QD2 LEU 117 - H LEU 54 far 0 81 0 - 5.0-5.5 QG2 VAL 50 - H LEU 54 far 0 81 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 1021 from nnoeabs.peaks (1.28, 8.94, 121.12 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + H LEU 54 OK 100 100 100 100 4.0-4.4 2.1/1023=79, 2.1/3205=75...(9) QG2 ILE 80 - H LEU 54 far 0 92 0 - 8.7-9.4 QD1 ILE 80 - H LEU 54 far 0 93 0 - 9.7-10.4 Violated in 7 structures by 0.01 A. Peak 1022 from nnoeabs.peaks (0.21, 8.94, 121.12 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + H LEU 54 OK 100 100 100 100 4.1-4.3 3205=92, 3206/3.0=76...(12) QD2 LEU 21 + H LEU 54 OK 81 85 100 96 4.1-4.6 8424/1625=44...(11) Violated in 0 structures by 0.00 A. Peak 1023 from nnoeabs.peaks (0.71, 8.94, 121.12 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + H LEU 54 OK 100 100 100 100 4.1-4.2 3212=79, 2.1/3205=67...(11) QG1 VAL 66 - H LEU 54 far 0 97 0 - 6.5-7.5 QD1 LEU 114 - H LEU 54 far 0 89 0 - 7.0-7.9 Violated in 20 structures by 0.11 A. Peak 1024 from nnoeabs.peaks (8.12, 8.12, 118.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H LEU 55 OK 100 100 - 100 Peak 1025 from nnoeabs.peaks (4.06, 8.12, 118.27 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + H LEU 55 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1026 from nnoeabs.peaks (2.00, 8.12, 118.27 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 55 + H LEU 55 OK 100 100 100 100 2.1-2.2 1.8/1027=72, 3226=69...(15) HB3 ARG 53 - H LEU 55 far 0 78 0 - 4.8-5.6 HG LEU 45 - H LEU 55 far 0 60 0 - 8.0-10.3 HG LEU 114 - H LEU 55 far 0 81 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1027 from nnoeabs.peaks (1.72, 8.12, 118.27 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + H LEU 55 OK 100 100 100 100 2.9-3.0 3233=72, 1.8/1026=72...(14) HB2 ARG 53 - H LEU 55 far 0 73 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 1028 from nnoeabs.peaks (1.88, 8.12, 118.27 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 55 + H LEU 55 OK 100 100 100 100 4.1-4.2 3.0/1026=69, 3.0/1027=68...(13) HB2 LEU 58 - H LEU 55 far 0 96 0 - 6.4-8.0 HB VAL 50 - H LEU 55 far 0 100 0 - 7.4-7.8 HG LEU 84 - H LEU 55 far 0 100 0 - 8.9-10.3 Violated in 20 structures by 0.12 A. Peak 1029 from nnoeabs.peaks (0.94, 8.12, 118.27 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 55 + H LEU 55 OK 100 100 100 100 4.2-4.3 2.1/1028=61, 2.1/1030=59...(12) QD1 ILE 63 + H LEU 55 OK 34 99 35 98 4.2-5.4 8309/1026=51...(9) QD1 LEU 117 - H LEU 55 poor 17 68 25 - 4.2-5.5 QD2 LEU 27 - H LEU 55 far 0 96 0 - 9.0-9.7 QG2 VAL 49 - H LEU 55 far 0 92 0 - 9.1-9.6 QD1 LEU 27 - H LEU 55 far 0 98 0 - 9.2-10.1 QD1 LEU 41 - H LEU 55 far 0 100 0 - 9.3-11.9 QD1 LEU 126 - H LEU 55 far 0 65 0 - 9.6-11.6 Violated in 20 structures by 0.25 A. Peak 1030 from nnoeabs.peaks (0.85, 8.12, 118.27 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 55 + H LEU 55 OK 100 100 100 100 4.1-4.2 2.1/1028=74, 4.6=73...(13) QD2 LEU 114 - H LEU 55 far 0 100 0 - 5.7-6.2 QD1 LEU 59 - H LEU 55 far 0 99 0 - 6.4-8.7 QD1 LEU 93 - H LEU 55 far 0 85 0 - 8.8-9.8 HB2 ASN 118 - H LEU 55 far 0 68 0 - 8.9-12.3 QD2 LEU 126 - H LEU 55 far 0 73 0 - 9.0-12.7 HG13 ILE 80 - H LEU 55 far 0 81 0 - 9.6-11.2 Violated in 10 structures by 0.01 A. Peak 1031 from nnoeabs.peaks (7.62, 7.62, 116.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 Peak 1032 from nnoeabs.peaks (4.17, 7.62, 116.71 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 100 100 2.8-2.9 2.9=100 HA PHE 83 - H GLU 56 far 0 81 0 - 5.7-7.1 HA3 GLY 61 - H GLU 56 far 0 71 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1033 from nnoeabs.peaks (2.04, 7.62, 116.71 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.98: * HB2 GLU 56 + H GLU 56 OK 98 100 100 98 2.1-3.5 3.7=75, 1.8/1034=45...(12) HB3 ARG 53 - H GLU 56 far 0 85 0 - 4.9-5.6 HB ILE 63 - H GLU 56 far 0 73 0 - 5.2-6.8 HG3 PRO 60 - H GLU 56 far 0 99 0 - 7.7-8.5 Violated in 15 structures by 0.05 A. Peak 1034 from nnoeabs.peaks (1.79, 7.62, 116.71 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 56 + H GLU 56 OK 99 100 100 99 2.1-3.4 3.7=83, 1.8/1033=75...(10) HG13 ILE 63 + H GLU 56 OK 48 63 85 91 3.5-4.6 1.8/7021=40, 3.2/7030=33...(13) HB3 ARG 57 - H GLU 56 far 8 83 10 - 4.3-6.3 HB2 PRO 60 - H GLU 56 far 0 97 0 - 6.1-8.0 HB2 LEU 117 - H GLU 56 far 0 85 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 1035 from nnoeabs.peaks (2.25, 7.62, 116.71 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + H GLU 56 OK 100 100 100 100 3.3-4.2 1.8/3285=77, 3.0/1033=75...(13) HB2 CYS 87 - H GLU 56 far 0 76 0 - 8.6-10.0 HB3 LEU 117 - H GLU 56 far 0 95 0 - 8.7-9.6 Violated in 1 structures by 0.00 A. Peak 1036 from nnoeabs.peaks (2.31, 7.62, 116.71 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 56 + H GLU 56 OK 100 100 100 100 3.3-4.4 3285=93, 1.8/1035=73...(12) HB2 LEU 54 + H GLU 56 OK 54 92 75 78 4.6-5.2 245/250=46, 3.0/6071=33...(4) HB3 PRO 60 - H GLU 56 far 0 100 0 - 6.2-8.3 HB3 GLU 82 - H GLU 56 far 0 73 0 - 7.3-9.7 HB2 GLU 82 - H GLU 56 far 0 73 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 1037 from nnoeabs.peaks (7.59, 7.59, 117.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 57 + H ARG 57 OK 100 100 - 100 Peak 1038 from nnoeabs.peaks (4.11, 7.59, 117.24 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 57 + H ARG 57 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 24 - H ARG 57 far 0 90 0 - 6.6-7.7 HA3 GLY 25 - H ARG 57 far 0 100 0 - 7.7-9.6 HA ILE 63 - H ARG 57 far 0 73 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1039 from nnoeabs.peaks (2.07, 7.59, 117.24 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.99: * HB2 ARG 57 + H ARG 57 OK 99 100 100 99 2.4-3.1 3299=72, 1.8/1040=41...(16) HG3 PRO 60 - H ARG 57 far 0 68 0 - 6.3-6.9 HB ILE 63 - H ARG 57 far 0 99 0 - 7.0-8.4 HG LEU 21 - H ARG 57 far 0 97 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1040 from nnoeabs.peaks (1.81, 7.59, 117.24 ppm; 3.16 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + H ARG 57 OK 99 100 100 99 2.1-3.6 1.8/1039=68, 3.7=60...(17) HB3 GLU 56 + H ARG 57 OK 75 83 100 91 2.9-3.5 1.8/259=61, 4.6=31...(11) HB2 PRO 60 - H ARG 57 far 0 98 0 - 5.2-7.2 HG13 ILE 63 - H ARG 57 far 0 99 0 - 5.5-6.6 HG3 ARG 53 - H ARG 57 far 0 92 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 1041 from nnoeabs.peaks (1.58, 7.59, 117.24 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 57 + H ARG 57 OK 100 100 100 100 1.9-4.6 3.0/1039=81, 1.8/1042=73...(19) HG12 ILE 63 - H ARG 57 far 0 78 0 - 6.0-6.7 Violated in 9 structures by 0.10 A. Peak 1042 from nnoeabs.peaks (1.47, 7.59, 117.24 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 57 + H ARG 57 OK 100 100 100 100 3.5-4.6 3.0/1039=85, 1.8/1041=82...(14) HB3 LEU 58 - H ARG 57 far 0 83 0 - 5.5-6.5 HG LEU 24 - H ARG 57 far 0 89 0 - 7.2-7.8 HG LEU 91 - H ARG 57 far 0 78 0 - 9.7-11.1 Violated in 9 structures by 0.03 A. Peak 1043 from nnoeabs.peaks (3.31, 7.59, 117.24 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + H ARG 57 OK 100 100 100 100 2.9-4.8 3332/3.0=91, 3331=90...(17) HD3 PRO 60 + H ARG 57 OK 51 76 100 66 4.9-5.4 4.8/7044=48, 3297/3.0=13...(6) Violated in 0 structures by 0.00 A. Peak 1044 from nnoeabs.peaks (3.12, 7.59, 117.24 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 57 + H ARG 57 OK 100 100 100 100 3.6-4.7 3339=97, 3298/3.0=84...(17) HD3 ARG 53 - H ARG 57 far 0 60 0 - 5.8-8.1 HB3 CYS 52 - H ARG 57 far 0 99 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1045 from nnoeabs.peaks (7.72, 7.72, 117.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 58 + H LEU 58 OK 100 100 - 100 Peak 1046 from nnoeabs.peaks (4.25, 7.72, 117.75 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 58 + H LEU 58 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 122 - H LEU 58 far 0 87 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1047 from nnoeabs.peaks (1.87, 7.72, 117.75 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 58 + H LEU 58 OK 99 100 100 99 2.7-3.6 1.8/1048=63, 3.9=62...(17) HG LEU 55 - H LEU 58 far 0 96 0 - 4.9-5.7 Violated in 1 structures by 0.01 A. Peak 1048 from nnoeabs.peaks (1.49, 7.72, 117.75 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 58 + H LEU 58 OK 100 100 100 100 2.9-3.7 1.8/1047=79, 3.9=78...(13) HG3 ARG 57 - H LEU 58 far 0 83 0 - 4.8-5.1 HB2 LEU 24 - H LEU 58 far 0 85 0 - 7.0-7.9 HG LEU 91 - H LEU 58 far 0 100 0 - 8.1-9.1 HB3 LEU 114 - H LEU 58 far 0 95 0 - 10.0-10.7 Violated in 19 structures by 0.08 A. Peak 1049 from nnoeabs.peaks (1.93, 7.72, 117.75 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 58 + H LEU 58 OK 100 100 100 100 1.9-2.2 3368=57, 2.1/3375=53...(14) Violated in 0 structures by 0.00 A. Peak 1050 from nnoeabs.peaks (0.99, 7.72, 117.75 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + H LEU 58 OK 100 100 100 100 2.6-3.5 3375=71, 2.1/1049=65...(18) QD1 LEU 58 + H LEU 58 OK 98 99 100 100 3.4-3.8 2.1/1049=65, 2.1/3375=55...(18) Violated in 0 structures by 0.00 A. Peak 1051 from nnoeabs.peaks (1.00, 7.72, 117.75 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + H LEU 58 OK 100 100 100 100 3.4-3.8 2.1/1049=65, 2.1/3375=55...(18) QD2 LEU 58 + H LEU 58 OK 98 99 100 100 2.6-3.5 3375=70, 2.1/1049=65...(18) QG1 VAL 120 - H LEU 58 far 0 60 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1052 from nnoeabs.peaks (8.67, 8.67, 119.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 59 + H LEU 59 OK 100 100 - 100 Peak 1053 from nnoeabs.peaks (4.67, 8.67, 119.71 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + H LEU 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1054 from nnoeabs.peaks (1.62, 8.67, 119.71 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 59 + H LEU 59 OK 100 100 100 100 2.4-2.9 3.7=89, 3.0/1056=53...(11) HG12 ILE 63 - H LEU 59 far 0 78 0 - 5.3-7.3 HG LEU 126 - H LEU 59 far 0 60 0 - 8.6-11.8 HB3 LEU 126 - H LEU 59 far 0 81 0 - 9.0-13.4 HG2 ARG 53 - H LEU 59 far 0 93 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1055 from nnoeabs.peaks (1.35, 8.67, 119.71 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 59 + H LEU 59 OK 100 100 100 100 3.6-3.8 3.7=100 QG2 THR 121 - H LEU 59 far 6 60 10 - 4.2-6.4 Violated in 18 structures by 0.10 A. Peak 1056 from nnoeabs.peaks (1.40, 8.67, 119.71 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 59 + H LEU 59 OK 100 100 100 100 2.4-4.5 2.1/1058=64, 2.1/1057=61...(14) QG2 THR 121 - H LEU 59 far 4 71 5 - 4.2-6.4 HB3 LEU 91 - H LEU 59 far 0 65 0 - 9.0-10.4 QB ALA 122 - H LEU 59 far 0 97 0 - 9.4-11.8 Violated in 2 structures by 0.08 A. Peak 1057 from nnoeabs.peaks (0.84, 8.67, 119.71 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 59 + H LEU 59 OK 100 100 100 100 3.9-4.1 3417=89, 2.1/1056=75...(12) QD2 LEU 55 - H LEU 59 far 0 99 0 - 5.1-5.9 QD2 LEU 91 - H LEU 59 far 0 68 0 - 5.2-6.5 HB2 ASN 118 - H LEU 59 far 0 83 0 - 9.2-12.5 QD2 LEU 114 - H LEU 59 far 0 97 0 - 9.5-10.1 QD1 LEU 93 - H LEU 59 far 0 95 0 - 9.7-10.8 Violated in 20 structures by 0.14 A. Peak 1058 from nnoeabs.peaks (0.88, 8.67, 119.71 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + H LEU 59 OK 100 100 100 100 2.6-3.7 2.1/1056=72, 3425/3.0=67...(11) QD1 LEU 117 - H LEU 59 poor 20 65 30 - 4.2-5.2 QD2 LEU 126 - H LEU 59 far 0 97 0 - 5.5-9.2 QD1 ILE 124 - H LEU 59 far 0 100 0 - 6.3-7.9 QD1 LEU 126 - H LEU 59 far 0 68 0 - 6.5-9.3 Violated in 1 structures by 0.00 A. Peak 1059 from nnoeabs.peaks (10.09, 10.09, 113.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + H GLY 61 OK 100 100 - 100 Peak 1060 from nnoeabs.peaks (3.79, 10.09, 113.12 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 61 + H GLY 61 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 SER 90 - H GLY 61 far 0 100 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 1061 from nnoeabs.peaks (4.19, 10.09, 113.12 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + H GLY 61 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 56 + H GLY 61 OK 51 71 90 80 3.8-4.9 7024/278=33, 8301=28...(7) HA CYS 52 - H GLY 61 far 0 63 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1062 from nnoeabs.peaks (8.33, 8.33, 116.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + H THR 62 OK 100 100 - 100 Peak 1063 from nnoeabs.peaks (3.99, 8.33, 116.84 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + H THR 62 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1064 from nnoeabs.peaks (3.92, 8.33, 116.84 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 62 + H THR 62 OK 99 100 100 99 2.5-2.5 3.9=72, 2.1/1065=63...(14) HA ARG 53 - H THR 62 far 0 65 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1065 from nnoeabs.peaks (1.11, 8.33, 116.84 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 62 + H THR 62 OK 99 100 100 99 3.8-3.8 4.0=76, 2.1/1064=71...(9) QD2 LEU 117 - H THR 62 far 0 68 0 - 8.8-9.9 Violated in 20 structures by 0.15 A. Peak 1066 from nnoeabs.peaks (8.44, 8.44, 121.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 63 + H ILE 63 OK 100 100 - 100 Peak 1067 from nnoeabs.peaks (4.14, 8.44, 121.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 63 + H ILE 63 OK 100 100 100 100 2.8-2.9 3.0=100 HA PHE 83 - H ILE 63 far 0 97 0 - 6.7-8.0 HA ARG 57 - H ILE 63 far 0 73 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 1068 from nnoeabs.peaks (2.06, 8.44, 121.79 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: * HB ILE 63 + H ILE 63 OK 99 100 100 99 2.4-2.6 3505=66, 2.1/1069=53...(12) HB2 GLU 56 - H ILE 63 far 0 73 0 - 5.2-6.5 HG2 GLU 64 - H ILE 63 far 0 99 0 - 6.1-8.5 HG3 PRO 60 - H ILE 63 far 0 87 0 - 7.4-8.8 HB2 ARG 57 - H ILE 63 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1069 from nnoeabs.peaks (0.76, 8.44, 121.79 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 63 + H ILE 63 OK 100 100 100 100 3.7-3.8 3512=87, 2.1/1068=78...(9) QG2 VAL 66 - H ILE 63 far 0 96 0 - 5.6-7.6 QD1 LEU 91 - H ILE 63 far 0 89 0 - 8.5-10.0 QD2 LEU 93 - H ILE 63 far 0 99 0 - 9.6-11.2 Violated in 20 structures by 0.10 A. Peak 1070 from nnoeabs.peaks (1.60, 8.44, 121.79 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 63 + H ILE 63 OK 100 100 100 100 2.0-3.7 1.8/1071=68, 3519=66...(11) HB2 LEU 59 - H ILE 63 far 4 78 5 - 4.5-6.4 HG2 ARG 53 - H ILE 63 far 0 99 0 - 8.6-11.3 HG2 ARG 57 - H ILE 63 far 0 78 0 - 9.3-11.7 Violated in 5 structures by 0.01 A. Peak 1071 from nnoeabs.peaks (1.82, 8.44, 121.79 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + H ILE 63 OK 100 100 100 100 2.1-3.9 1.8/1070=79, 3.0/1068=68...(11) HB3 GLU 56 - H ILE 63 far 0 63 0 - 5.3-6.3 HB2 PRO 60 - H ILE 63 far 0 89 0 - 6.1-7.4 HG3 ARG 53 - H ILE 63 far 0 99 0 - 8.4-11.3 HB3 ARG 57 - H ILE 63 far 0 99 0 - 9.7-11.2 Violated in 3 structures by 0.01 A. Peak 1072 from nnoeabs.peaks (0.94, 8.44, 121.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 63 + H ILE 63 OK 100 100 100 100 3.1-3.7 3533=99, 2.1/1070=76...(13) QD1 LEU 55 - H ILE 63 far 10 99 10 - 4.7-5.8 Violated in 0 structures by 0.00 A. Peak 1073 from nnoeabs.peaks (9.24, 9.24, 127.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H GLU 64 OK 100 100 - 100 Peak 1074 from nnoeabs.peaks (4.26, 9.24, 127.77 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 64 + H GLU 64 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1075 from nnoeabs.peaks (1.94, 9.24, 127.77 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 64 + H GLU 64 OK 99 100 100 99 2.1-3.1 4.0=62, 3.0/3564=43...(19) HB3 GLU 64 + H GLU 64 OK 99 100 100 99 2.2-3.7 4.0=62, 3.0/3564=43...(19) HB2 ARG 85 - H GLU 64 far 0 97 0 - 5.9-9.5 HB3 ARG 85 - H GLU 64 far 0 97 0 - 6.2-9.2 HB2 ARG 81 - H GLU 64 far 0 60 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 1076 from nnoeabs.peaks (1.93, 9.24, 127.77 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 64 + H GLU 64 OK 99 100 100 99 2.1-3.1 4.0=62, 3.0/3564=43...(19) * HB3 GLU 64 + H GLU 64 OK 99 100 100 99 2.2-3.7 4.0=62, 3.0/3564=43...(19) HB2 ARG 85 - H GLU 64 far 0 96 0 - 5.9-9.5 HB3 ARG 85 - H GLU 64 far 0 96 0 - 6.2-9.2 HB2 ARG 81 - H GLU 64 far 0 65 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 1077 from nnoeabs.peaks (2.07, 9.24, 127.77 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 64 + H GLU 64 OK 100 100 100 100 2.4-4.7 1.8/3564=74, 3559/2.9=69...(13) HB ILE 63 + H GLU 64 OK 98 99 100 100 3.9-4.3 2.1/295=76, 3.0/293=71...(8) HB3 ARG 81 - H GLU 64 far 0 83 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 1078 from nnoeabs.peaks (2.24, 9.24, 127.77 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 64 + H GLU 64 OK 100 100 100 100 2.4-4.1 3564=100, 3545/2.9=72...(13) HG2 GLU 56 - H GLU 64 far 0 98 0 - 6.4-6.9 Violated in 9 structures by 0.03 A. Peak 1079 from nnoeabs.peaks (7.21, 7.21, 119.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + H LYS 65 OK 100 100 - 100 Peak 1080 from nnoeabs.peaks (4.29, 7.21, 119.71 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H LYS 65 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 78 - H LYS 65 far 0 98 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 1081 from nnoeabs.peaks (1.54, 7.21, 119.71 ppm; 3.09 A): 2 out of 2 assignments used, quality = 0.97: HB3 LYS 65 + H LYS 65 OK 91 100 100 91 2.6-3.6 4.0=45, 1.8/3580=27...(16) * HB2 LYS 65 + H LYS 65 OK 64 100 70 91 2.4-4.1 4.0=45, 1.8/3580=27...(17) Violated in 5 structures by 0.01 A. Peak 1082 from nnoeabs.peaks (1.54, 7.21, 119.71 ppm; 3.09 A): 2 out of 2 assignments used, quality = 0.97: * HB3 LYS 65 + H LYS 65 OK 91 100 100 91 2.6-3.6 4.0=45, 1.8/3580=27...(16) HB2 LYS 65 + H LYS 65 OK 64 100 70 91 2.4-4.1 4.0=45, 1.8/3580=27...(17) Violated in 5 structures by 0.01 A. Peak 1083 from nnoeabs.peaks (0.98, 7.21, 119.71 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.93: HG3 LYS 65 + H LYS 65 OK 84 100 85 99 2.8-4.8 4.9=42, 3.0/1081=40...(20) * HG2 LYS 65 + H LYS 65 OK 54 100 55 99 3.8-5.0 4.9=42, 3.0/1082=40...(21) Violated in 12 structures by 0.12 A. Peak 1084 from nnoeabs.peaks (0.98, 7.21, 119.71 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.93: * HG3 LYS 65 + H LYS 65 OK 84 100 85 99 2.8-4.8 4.9=42, 3.0/1081=40...(20) HG2 LYS 65 + H LYS 65 OK 54 100 55 99 3.8-5.0 4.9=42, 3.0/1082=40...(21) Violated in 12 structures by 0.12 A. Peak 1085 from nnoeabs.peaks (1.44, 7.21, 119.71 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.92: HD3 LYS 65 + H LYS 65 OK 75 100 75 100 2.0-5.5 5.5=48, 2.9/1083=45...(17) * HD2 LYS 65 + H LYS 65 OK 70 100 70 100 2.2-5.5 5.5=48, 2.9/1083=45...(17) QB ALA 89 - H LYS 65 far 0 100 0 - 9.1-11.4 HB3 GLU 75 - H LYS 65 far 0 99 0 - 9.2-12.9 Violated in 16 structures by 0.08 A. Peak 1086 from nnoeabs.peaks (1.44, 7.21, 119.71 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.92: * HD3 LYS 65 + H LYS 65 OK 75 100 75 100 2.0-5.5 5.5=48, 2.9/1083=45...(17) HD2 LYS 65 + H LYS 65 OK 70 100 70 100 2.2-5.5 5.5=48, 2.9/1083=45...(17) QB ALA 89 - H LYS 65 far 0 100 0 - 9.1-11.4 HB3 GLU 75 - H LYS 65 far 0 99 0 - 9.2-12.9 Violated in 16 structures by 0.08 A. Peak 1089 from nnoeabs.peaks (7.96, 7.96, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + H VAL 66 OK 100 100 - 100 Peak 1090 from nnoeabs.peaks (4.21, 7.96, 123.25 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 66 + H VAL 66 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 68 - H VAL 66 far 0 63 0 - 6.5-8.0 HA CYS 52 - H VAL 66 far 0 99 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 1091 from nnoeabs.peaks (1.75, 7.96, 123.25 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.98: * HB VAL 66 + H VAL 66 OK 98 100 100 98 2.5-3.6 3665=77, 2.1/1092=66...(5) HB2 ARG 53 - H VAL 66 far 0 99 0 - 8.4-11.1 HB2 GLU 75 - H VAL 66 far 0 63 0 - 9.4-11.7 Violated in 1 structures by 0.01 A. Peak 1092 from nnoeabs.peaks (0.70, 7.96, 123.25 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + H VAL 66 OK 100 100 100 100 2.5-3.5 3670=94, 2.1/1091=64...(6) HG3 GLU 75 - H VAL 66 far 0 99 0 - 8.8-11.1 Violated in 7 structures by 0.03 A. Peak 1093 from nnoeabs.peaks (0.77, 7.96, 123.25 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + H VAL 66 OK 99 100 100 99 1.9-3.9 3675=84, 2.1/1092=68...(8) QG2 ILE 63 + H VAL 66 OK 58 96 70 86 3.5-4.7 7138/1091=39, 7123=37...(7) Violated in 11 structures by 0.10 A. Peak 1094 from nnoeabs.peaks (9.60, 9.60, 127.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + H TYR 67 OK 100 100 - 100 Peak 1095 from nnoeabs.peaks (4.82, 9.60, 127.29 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 67 + H TYR 67 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1096 from nnoeabs.peaks (2.84, 9.60, 127.29 ppm; 3.64 A): 3 out of 5 assignments used, quality = 1.00: * HB2 TYR 67 + H TYR 67 OK 99 100 100 99 2.4-3.4 3.8=87, 2.6/4829=65...(12) HB3 TYR 67 + H TYR 67 OK 98 100 100 98 3.6-4.0 3.8=87, 2.6/4829=65...(11) HB2 ASN 79 + H TYR 67 OK 61 100 75 81 3.8-6.2 3.5/7207=43, 3.5/7206=36...(7) HG CYS 52 - H TYR 67 far 5 95 5 - 4.4-7.8 HB2 CYS 76 - H TYR 67 far 0 83 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 1097 from nnoeabs.peaks (2.84, 9.60, 127.29 ppm; 3.64 A): 3 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + H TYR 67 OK 99 100 100 99 2.4-3.4 3.8=87, 2.6/4829=65...(12) * HB3 TYR 67 + H TYR 67 OK 98 100 100 98 3.6-4.0 3.8=87, 2.6/4829=65...(11) HB2 ASN 79 + H TYR 67 OK 61 100 75 81 3.8-6.2 3.5/7207=43, 3.5/7206=36...(7) HG CYS 52 - H TYR 67 far 5 95 5 - 4.4-7.8 HB2 CYS 76 - H TYR 67 far 0 83 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 1099 from nnoeabs.peaks (7.20, 9.60, 127.29 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 67 + H TYR 67 OK 100 100 100 100 2.4-3.5 4829=100, 4577/3.0=66...(11) H LYS 65 - H TYR 67 far 0 97 0 - 5.1-7.2 HE ARG 81 - H TYR 67 far 0 81 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 1100 from nnoeabs.peaks (8.26, 8.26, 117.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 69 + H GLU 69 OK 100 100 - 100 Peak 1101 from nnoeabs.peaks (4.58, 8.26, 117.58 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + H GLU 69 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 47 - H GLU 69 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1102 from nnoeabs.peaks (1.83, 8.26, 117.58 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLU 69 + H GLU 69 OK 99 100 100 99 2.4-3.6 1.8/1103=72, 3.6=69...(10) HG2 GLU 75 - H GLU 69 far 0 83 0 - 8.4-9.5 HG3 ARG 53 - H GLU 69 far 0 99 0 - 9.1-11.5 Violated in 12 structures by 0.23 A. Peak 1103 from nnoeabs.peaks (1.94, 8.26, 117.58 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLU 69 + H GLU 69 OK 99 100 100 99 2.4-3.6 1.8/1102=66, 3.6=64...(10) Violated in 9 structures by 0.17 A. Peak 1104 from nnoeabs.peaks (2.15, 8.26, 117.58 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + H GLU 69 OK 100 100 100 100 1.9-4.5 3777=100, 1.8/1105=82...(9) Violated in 19 structures by 0.22 A. Peak 1105 from nnoeabs.peaks (2.09, 8.26, 117.58 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 69 + H GLU 69 OK 100 100 100 100 2.7-4.3 3783=69, 1.8/3777=65...(9) HB3 PRO 70 - H GLU 69 far 0 95 0 - 5.3-6.4 Violated in 1 structures by 0.03 A. Peak 1106 from nnoeabs.peaks (9.10, 9.10, 121.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + H ARG 71 OK 100 100 - 100 Peak 1107 from nnoeabs.peaks (4.48, 9.10, 121.85 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 71 + H ARG 71 OK 98 100 100 98 2.3-2.9 3.0=87, 3.6/1474=31...(13) HA PRO 70 + H ARG 71 OK 85 100 100 85 2.3-3.5 3.5=50, 2.3/329=33...(12) Violated in 0 structures by 0.00 A. Peak 1108 from nnoeabs.peaks (1.97, 9.10, 121.85 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 71 + H ARG 71 OK 100 100 100 100 2.4-4.0 3846=84, 1.8/3854=73...(15) HB3 PRO 68 - H ARG 71 far 0 98 0 - 8.5-9.9 HG2 PRO 68 - H ARG 71 far 0 99 0 - 8.5-10.6 HB2 LYS 46 - H ARG 71 far 0 73 0 - 9.3-14.0 Violated in 12 structures by 0.05 A. Peak 1109 from nnoeabs.peaks (1.73, 9.10, 121.85 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ARG 71 + H ARG 71 OK 97 100 100 97 2.5-3.8 3854=54, 1.8/1108=49...(14) HG2 ARG 71 + H ARG 71 OK 67 92 75 98 2.3-4.7 3.0/1108=38, 3.0/3854=38...(19) HG3 ARG 71 - H ARG 71 poor 13 63 20 - 2.4-4.5 HB3 LYS 46 - H ARG 71 far 0 76 0 - 7.6-14.0 HB3 LEU 77 - H ARG 71 far 0 87 0 - 9.3-10.5 Violated in 2 structures by 0.03 A. Peak 1110 from nnoeabs.peaks (1.74, 9.10, 121.85 ppm; 3.07 A): 2 out of 4 assignments used, quality = 0.97: HB3 ARG 71 + H ARG 71 OK 89 92 100 97 2.5-3.8 3854=49, 1.8/1108=49...(14) * HG2 ARG 71 + H ARG 71 OK 73 100 75 98 2.3-4.7 3.0/1108=38, 3.0/3854=38...(19) HG3 ARG 71 - H ARG 71 poor 19 95 20 - 2.4-4.5 HB3 LYS 46 - H ARG 71 far 0 99 0 - 7.6-14.0 Violated in 2 structures by 0.03 A. Peak 1111 from nnoeabs.peaks (1.76, 9.10, 121.85 ppm; 3.14 A): 4 out of 5 assignments used, quality = 0.97: HG2 ARG 71 + H ARG 71 OK 70 95 75 98 2.3-4.7 3.0/1108=40, 3.0/3854=40...(19) HB2 GLU 75 + H ARG 71 OK 67 85 90 88 2.3-4.2 1.8/7279=36, 3.0/8415=34...(10) HB3 ARG 71 + H ARG 71 OK 61 63 100 97 2.5-3.8 1.8/1108=52, 4.0=48...(14) * HG3 ARG 71 + H ARG 71 OK 29 100 30 98 2.4-4.5 3.0/1108=40, 3.0/3854=40...(18) HB3 LYS 46 - H ARG 71 far 0 100 0 - 7.6-14.0 Violated in 0 structures by 0.00 A. Peak 1114 from nnoeabs.peaks (7.42, 7.42, 111.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 72 + H SER 72 OK 100 100 - 100 HE21 GLN 105 + HE21 GLN 105 OK 89 89 - 100 Peak 1115 from nnoeabs.peaks (4.72, 7.42, 111.59 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + H SER 72 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1116 from nnoeabs.peaks (3.77, 7.42, 111.59 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 72 + H SER 72 OK 100 100 100 100 2.2-3.3 3.9=100 HB3 SER 74 - H SER 72 far 5 100 5 - 4.8-7.9 HB2 SER 74 - H SER 72 far 5 99 5 - 4.9-7.5 Violated in 0 structures by 0.00 A. Peak 1117 from nnoeabs.peaks (4.14, 7.42, 111.59 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 72 + H SER 72 OK 100 100 100 100 2.7-3.8 3.9=100 HB3 SER 78 - H SER 72 far 0 96 0 - 7.8-10.1 HA SER 78 - H SER 72 far 0 60 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1118 from nnoeabs.peaks (9.17, 9.17, 123.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + H GLU 73 OK 100 100 - 100 Peak 1119 from nnoeabs.peaks (3.74, 9.17, 123.84 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + H GLU 73 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1120 from nnoeabs.peaks (2.19, 9.17, 123.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 73 + H GLU 73 OK 100 100 100 100 2.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1121 from nnoeabs.peaks (1.91, 9.17, 123.84 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 73 + H GLU 73 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1122 from nnoeabs.peaks (1.84, 9.17, 123.84 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 73 + H GLU 73 OK 98 100 100 98 2.0-4.5 5.1=81, 4.9/346=48...(6) HG3 GLU 73 + H GLU 73 OK 98 100 100 98 2.0-4.6 5.1=81, 4.9/346=48...(6) HG2 GLU 75 - H GLU 73 poor 15 71 70 31 4.7-6.5 770/4.6=18, 350/346=13 Violated in 0 structures by 0.00 A. Peak 1123 from nnoeabs.peaks (1.84, 9.17, 123.84 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 73 + H GLU 73 OK 98 100 100 98 2.0-4.6 5.1=81, 4.9/346=48...(6) HG2 GLU 73 + H GLU 73 OK 98 100 100 98 2.0-4.5 5.1=81, 4.9/346=48...(6) HG2 GLU 75 - H GLU 73 poor 14 68 70 30 4.7-6.5 770/4.6=17, 350/346=13 Violated in 0 structures by 0.00 A. Peak 1124 from nnoeabs.peaks (8.35, 8.35, 111.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 74 + H SER 74 OK 100 100 - 100 H GLY 125 + H GLY 125 OK 47 47 - 100 Peak 1125 from nnoeabs.peaks (3.95, 8.35, 111.98 ppm; 3.28 A): 3 out of 3 assignments used, quality = 1.00: * HA SER 74 + H SER 74 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 125 + H GLY 125 OK 68 68 100 100 2.3-2.5 3.0=100 HA3 GLY 125 + H GLY 125 OK 68 68 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1126 from nnoeabs.peaks (3.78, 8.35, 111.98 ppm; 3.01 A): 3 out of 3 assignments used, quality = 0.99: * HB2 SER 74 + H SER 74 OK 88 100 100 88 2.2-3.6 4.0=43, 1.8/3944=28...(12) HB3 SER 74 + H SER 74 OK 87 100 100 87 2.2-3.6 4.0=43, 1.8/3940=28...(10) HB2 SER 72 + H SER 74 OK 29 99 50 59 2.6-4.5 1.8/7281=30, 7282=23...(4) Violated in 0 structures by 0.00 A. Peak 1127 from nnoeabs.peaks (3.78, 8.35, 111.98 ppm; 3.01 A): 3 out of 3 assignments used, quality = 0.99: HB2 SER 74 + H SER 74 OK 88 100 100 88 2.2-3.6 4.0=43, 1.8/3944=28...(12) * HB3 SER 74 + H SER 74 OK 87 100 100 87 2.2-3.6 4.0=43, 1.8/3940=28...(10) HB2 SER 72 + H SER 74 OK 30 100 50 59 2.6-4.5 1.8/7281=30, 7282=23...(4) Violated in 0 structures by 0.00 A. Peak 1128 from nnoeabs.peaks (7.40, 7.40, 122.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 Peak 1129 from nnoeabs.peaks (3.58, 7.40, 122.83 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 70 - H GLU 75 far 0 68 0 - 7.7-8.5 HA2 GLY 48 - H GLU 75 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1130 from nnoeabs.peaks (1.78, 7.40, 122.83 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.98: * HB2 GLU 75 + H GLU 75 OK 98 100 100 98 2.2-3.6 4.0=65, 1.8/1131=60...(11) HG3 ARG 71 - H GLU 75 far 0 85 0 - 6.8-9.3 Violated in 1 structures by 0.01 A. Peak 1131 from nnoeabs.peaks (1.45, 7.40, 122.83 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + H GLU 75 OK 100 100 100 100 2.7-3.6 4.0=94, 1.8/1130=86...(8) QB ALA 98 - H GLU 75 far 0 65 0 - 7.5-8.7 HD2 LYS 65 - H GLU 75 far 0 99 0 - 8.3-13.1 HD3 LYS 65 - H GLU 75 far 0 99 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 1132 from nnoeabs.peaks (1.81, 7.40, 122.83 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.94: * HG2 GLU 75 + H GLU 75 OK 94 100 100 94 2.1-3.0 1.8/1133=59, 3.0/1131=43...(9) HG2 GLU 73 - H GLU 75 far 4 71 5 - 4.2-6.7 HG3 GLU 73 - H GLU 75 far 0 68 0 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 1133 from nnoeabs.peaks (0.70, 7.40, 122.83 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.99: * HG3 GLU 75 + H GLU 75 OK 99 100 100 99 3.0-4.0 1.8/1132=84, 3.0/1130=62...(8) QD1 LEU 77 - H GLU 75 far 14 93 15 - 4.4-5.4 QG1 VAL 66 - H GLU 75 far 0 99 0 - 8.8-10.4 Violated in 6 structures by 0.03 A. Peak 1134 from nnoeabs.peaks (7.56, 7.56, 117.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H CYS 76 + H CYS 76 OK 100 100 - 100 H SER 113 + H SER 113 OK 80 80 - 100 Peak 1135 from nnoeabs.peaks (4.36, 7.56, 117.77 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 76 + H CYS 76 OK 100 100 100 100 2.8-2.9 2.9=100 HB THR 116 - H SER 113 far 0 81 0 - 5.3-6.1 HB THR 17 - H SER 113 far 0 50 0 - 8.6-9.1 HA LEU 93 - H SER 113 far 0 59 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1136 from nnoeabs.peaks (2.82, 7.56, 117.77 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.98: * HB2 CYS 76 + H CYS 76 OK 98 100 100 98 2.2-2.7 4.0=72, 1.8/1137=67...(9) HB2 TYR 67 - H CYS 76 far 0 83 0 - 5.1-6.2 HB3 TYR 67 - H CYS 76 far 0 83 0 - 5.5-7.4 HB2 ASN 79 - H CYS 76 far 0 73 0 - 7.3-8.2 HB2 ASN 108 - H SER 113 far 0 59 0 - 8.0-8.9 HB3 PHE 107 - H SER 113 far 0 59 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1137 from nnoeabs.peaks (3.11, 7.56, 117.77 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: * HB3 CYS 76 + H CYS 76 OK 99 100 100 99 2.4-3.6 3986=90, 1.8/1136=80...(4) HD3 ARG 81 - H CYS 76 far 0 90 0 - 8.4-11.3 HB3 ASP 100 - H SER 113 far 0 91 0 - 8.8-10.6 HB2 PHE 107 - H SER 113 far 0 91 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1138 from nnoeabs.peaks (8.51, 8.51, 117.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + H LEU 77 OK 100 100 - 100 Peak 1139 from nnoeabs.peaks (3.84, 8.51, 117.70 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + H LEU 77 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1140 from nnoeabs.peaks (1.19, 8.51, 117.70 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + H LEU 77 OK 100 100 100 100 3.6-3.6 1.8/1141=69, 4.0=61...(10) Violated in 20 structures by 0.15 A. Peak 1141 from nnoeabs.peaks (1.71, 8.51, 117.70 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + H LEU 77 OK 100 100 100 100 2.5-2.7 1.8/1140=74, 4.0=65...(10) HB3 ARG 71 - H LEU 77 far 0 87 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1142 from nnoeabs.peaks (1.23, 8.51, 117.70 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + H LEU 77 OK 100 100 100 100 1.9-2.2 4011=61, 2.1/1144=54...(13) Violated in 0 structures by 0.00 A. Peak 1143 from nnoeabs.peaks (0.57, 8.51, 117.70 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 77 + H LEU 77 OK 100 100 100 100 3.1-3.5 4018=100, 2.1/1142=82...(13) QD2 LEU 45 - H LEU 77 far 0 87 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1144 from nnoeabs.peaks (0.69, 8.51, 117.70 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + H LEU 77 OK 100 100 100 100 3.2-3.4 2.1/1142=79, 4025=70...(16) HG3 GLU 75 - H LEU 77 far 0 93 0 - 6.2-7.6 QG1 VAL 66 - H LEU 77 far 0 99 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 1145 from nnoeabs.peaks (8.07, 8.07, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + H SER 78 OK 100 100 - 100 Peak 1146 from nnoeabs.peaks (4.17, 8.07, 113.93 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 78 + H SER 78 OK 100 100 100 100 2.8-2.8 2.9=100 HB3 SER 72 - H SER 78 far 0 60 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 1147 from nnoeabs.peaks (4.30, 8.07, 113.93 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 78 + H SER 78 OK 100 100 100 100 2.2-3.6 4036=86, 1.8/1148=79...(8) Violated in 3 structures by 0.00 A. Peak 1148 from nnoeabs.peaks (4.13, 8.07, 113.93 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 78 + H SER 78 OK 99 100 100 99 2.3-3.6 4040=79, 4035/2.9=68...(7) HB3 SER 72 - H SER 78 far 0 96 0 - 6.7-9.1 HA ALA 98 - H SER 78 far 0 97 0 - 7.7-8.6 Violated in 6 structures by 0.06 A. Peak 1149 from nnoeabs.peaks (7.84, 7.84, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 79 + H ASN 79 OK 100 100 - 100 Peak 1150 from nnoeabs.peaks (4.55, 7.84, 119.43 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 79 + H ASN 79 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 82 - H ASN 79 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 1151 from nnoeabs.peaks (2.84, 7.84, 119.43 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + H ASN 79 OK 100 100 100 100 3.5-3.6 4050=99, 1.8/1152=76...(10) HB2 TYR 67 - H ASN 79 poor 20 100 20 - 4.1-5.6 HG CYS 52 - H ASN 79 far 0 98 0 - 5.4-9.4 HB2 CYS 76 - H ASN 79 far 0 73 0 - 5.5-6.3 HB3 TYR 67 - H ASN 79 far 0 100 0 - 5.7-7.2 Violated in 1 structures by 0.00 A. Peak 1152 from nnoeabs.peaks (3.88, 7.84, 119.43 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 79 + H ASN 79 OK 99 100 100 99 2.5-2.9 3.9=69, 1.8/1151=69...(8) HD2 PRO 68 - H ASN 79 far 0 60 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1153 from nnoeabs.peaks (7.41, 7.84, 119.43 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + H ASN 79 OK 100 100 100 100 2.6-4.0 1.7/1154=92, 3.5/1152=68...(11) H GLU 75 - H ASN 79 far 0 97 0 - 6.2-6.9 H SER 72 - H ASN 79 far 0 95 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1154 from nnoeabs.peaks (8.11, 7.84, 119.43 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: * HD22 ASN 79 + H ASN 79 OK 97 100 100 97 3.1-3.8 1.7/1153=55, 3.5/1152=51...(10) Violated in 10 structures by 0.02 A. Peak 1155 from nnoeabs.peaks (8.37, 8.37, 119.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H ILE 80 OK 100 100 - 100 Peak 1156 from nnoeabs.peaks (3.64, 8.37, 119.47 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 80 + H ILE 80 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 46 - H ILE 80 far 0 100 0 - 7.2-8.2 HD2 PRO 70 - H ILE 80 far 0 71 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1157 from nnoeabs.peaks (1.92, 8.37, 119.47 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 80 + H ILE 80 OK 100 100 100 100 2.5-2.7 3.9=67, 3.0/1159=51...(17) HB2 ARG 81 - H ILE 80 far 9 93 10 - 4.3-6.5 HB2 LEU 84 - H ILE 80 far 0 85 0 - 7.6-9.2 HB3 ARG 85 - H ILE 80 far 0 71 0 - 8.6-11.2 HB3 GLU 73 - H ILE 80 far 0 97 0 - 8.7-11.7 HB2 ARG 85 - H ILE 80 far 0 71 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1158 from nnoeabs.peaks (1.27, 8.37, 119.47 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H ILE 80 OK 100 100 100 100 2.8-3.6 4097=71, 2.1/1159=60...(13) * QG2 ILE 80 + H ILE 80 OK 100 100 100 100 3.8-3.8 2.1/1157=63, 4.0=61...(18) Violated in 0 structures by 0.00 A. Peak 1159 from nnoeabs.peaks (2.16, 8.37, 119.47 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + H ILE 80 OK 100 100 100 100 1.9-3.2 1.8/1160=66, 2.1/4097=63...(15) HB VAL 49 - H ILE 80 far 0 73 0 - 8.2-9.4 HB2 GLU 73 - H ILE 80 far 0 65 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1160 from nnoeabs.peaks (0.87, 8.37, 119.47 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 80 + H ILE 80 OK 100 100 100 100 1.9-3.8 1.8/1159=80, 2.1/4097=70...(13) QG1 VAL 49 - H ILE 80 far 0 95 0 - 7.4-8.5 QD2 LEU 55 - H ILE 80 far 0 81 0 - 7.8-9.2 QD2 LEU 114 - H ILE 80 far 0 89 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1161 from nnoeabs.peaks (1.27, 8.37, 119.47 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + H ILE 80 OK 100 100 100 100 2.8-3.6 4097=71, 2.1/1159=60...(13) QG2 ILE 80 + H ILE 80 OK 100 100 100 100 3.8-3.8 2.1/1157=63, 4.0=61...(18) Violated in 0 structures by 0.00 A. Peak 1162 from nnoeabs.peaks (9.06, 9.06, 117.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H ARG 81 OK 100 100 - 100 Peak 1163 from nnoeabs.peaks (3.99, 9.06, 117.40 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + H ARG 81 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1164 from nnoeabs.peaks (1.91, 9.06, 117.40 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 81 + H ARG 81 OK 99 100 100 99 2.1-3.6 4112=67, 1.8/1165=58...(15) HB ILE 80 + H ARG 81 OK 90 93 100 96 2.3-3.0 5740=49, 3.9/1483=35...(13) HG LEU 84 - H ARG 81 far 0 83 0 - 4.5-5.4 HB2 LEU 84 - H ARG 81 far 0 100 0 - 5.3-7.4 HB3 GLU 64 - H ARG 81 far 0 65 0 - 8.9-12.4 HB2 GLU 64 - H ARG 81 far 0 60 0 - 9.3-12.7 HB3 GLU 73 - H ARG 81 far 0 100 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1165 from nnoeabs.peaks (2.05, 9.06, 117.40 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 81 + H ARG 81 OK 100 100 100 100 2.5-3.5 4.0=84, 1.8/4112=74...(12) HG3 PRO 70 - H ARG 81 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1166 from nnoeabs.peaks (1.58, 9.06, 117.40 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 81 + H ARG 81 OK 100 100 100 100 2.2-4.6 2.9/1165=74, 2.9/4112=74...(12) HG3 ARG 81 + H ARG 81 OK 100 100 100 100 2.6-4.5 2.9/1165=74, 2.9/4112=74...(12) HG12 ILE 63 - H ARG 81 far 0 78 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 1167 from nnoeabs.peaks (1.58, 9.06, 117.40 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 81 + H ARG 81 OK 100 100 100 100 2.2-4.6 2.9/1165=74, 2.9/4112=74...(12) * HG3 ARG 81 + H ARG 81 OK 100 100 100 100 2.6-4.5 2.9/1165=74, 2.9/4112=74...(12) HG12 ILE 63 - H ARG 81 far 0 78 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 1168 from nnoeabs.peaks (3.20, 9.06, 117.40 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 81 + H ARG 81 OK 100 100 100 100 3.7-4.8 4144=100, 1.8/4152=83...(12) HB3 PHE 83 - H ARG 81 far 0 99 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 1169 from nnoeabs.peaks (3.13, 9.06, 117.40 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 81 + H ARG 81 OK 100 100 100 100 3.9-5.0 4152=100, 1.8/4144=87...(9) HB3 CYS 52 - H ARG 81 far 0 93 0 - 6.7-8.6 HB3 CYS 76 - H ARG 81 far 0 90 0 - 7.3-9.2 Violated in 2 structures by 0.00 A. Peak 1170 from nnoeabs.peaks (8.45, 8.45, 124.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 82 + H GLU 82 OK 100 100 - 100 Peak 1171 from nnoeabs.peaks (4.54, 8.45, 124.13 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 82 + H GLU 82 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASN 79 + H GLU 82 OK 94 100 100 94 3.3-3.9 6119=55, 3.5/1669=42...(11) Violated in 0 structures by 0.00 A. Peak 1172 from nnoeabs.peaks (2.34, 8.45, 124.13 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: * HB2 GLU 82 + H GLU 82 OK 92 100 100 92 2.1-3.0 3.7=63, 3.0/1175=36...(8) HB3 GLU 82 + H GLU 82 OK 92 100 100 92 2.2-3.6 3.7=63, 3.0/1175=36...(7) HG3 GLU 56 - H GLU 82 far 0 73 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1173 from nnoeabs.peaks (2.34, 8.45, 124.13 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLU 82 + H GLU 82 OK 92 100 100 92 2.1-3.0 3.7=63, 3.0/1175=36...(8) * HB3 GLU 82 + H GLU 82 OK 92 100 100 92 2.2-3.6 3.7=63, 3.0/1175=36...(7) HG3 GLU 56 - H GLU 82 far 0 73 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1174 from nnoeabs.peaks (2.52, 8.45, 124.13 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLU 82 + H GLU 82 OK 99 100 100 99 3.6-4.6 1.8/1175=78, 4178=58...(9) Violated in 17 structures by 0.11 A. Peak 1175 from nnoeabs.peaks (2.95, 8.45, 124.13 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.98: * HG3 GLU 82 + H GLU 82 OK 98 100 100 98 2.1-4.4 1.8/1174=74, 4184=65...(10) Violated in 9 structures by 0.04 A. Peak 1176 from nnoeabs.peaks (7.84, 7.84, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 83 + H PHE 83 OK 100 100 - 100 Peak 1177 from nnoeabs.peaks (4.15, 7.84, 121.12 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 83 + H PHE 83 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 63 - H PHE 83 far 0 97 0 - 6.4-7.5 HA SER 78 - H PHE 83 far 0 83 0 - 6.5-7.3 HB3 SER 78 - H PHE 83 far 0 81 0 - 7.3-9.2 HA ALA 98 - H PHE 83 far 0 97 0 - 7.9-8.6 HA GLU 56 - H PHE 83 far 0 81 0 - 9.0-10.4 HB2 SER 113 - H PHE 83 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1178 from nnoeabs.peaks (3.52, 7.84, 121.12 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.98: * HB2 PHE 83 + H PHE 83 OK 98 100 100 98 2.2-2.6 1.8/1179=68, 4197=59...(9) HA LEU 84 - H PHE 83 far 0 90 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 1179 from nnoeabs.peaks (3.21, 7.84, 121.12 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.99: * HB3 PHE 83 + H PHE 83 OK 99 100 100 99 2.5-2.9 1.8/1178=75, 4204=67...(9) HD2 ARG 81 - H PHE 83 far 0 99 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 1182 from nnoeabs.peaks (7.11, 7.84, 121.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + H PHE 83 OK 100 100 100 100 3.9-4.2 2.5/1178=84, 2.5/1179=83...(11) HE ARG 53 - H PHE 83 far 0 76 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1183 from nnoeabs.peaks (8.49, 8.49, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 1184 from nnoeabs.peaks (3.50, 8.49, 120.20 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + H LEU 84 OK 100 100 100 100 2.9-2.9 2.9=100 HB2 PHE 83 + H LEU 84 OK 88 90 100 97 2.8-3.2 1.8/407=50, 2.5/410=45...(12) HB2 PHE 96 - H LEU 84 far 0 92 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1185 from nnoeabs.peaks (1.90, 8.49, 120.20 ppm; 3.17 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + H LEU 84 OK 98 100 100 98 2.5-3.6 1.8/1186=50, 4.0=49...(12) HG LEU 84 + H LEU 84 OK 90 92 100 98 2.0-2.5 2.1/1189=50, 2.1/1188=48...(13) HB2 ARG 81 - H LEU 84 far 0 100 0 - 5.2-6.1 HB ILE 80 - H LEU 84 far 0 85 0 - 5.7-6.5 HG LEU 55 - H LEU 84 far 0 85 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 1186 from nnoeabs.peaks (1.31, 8.49, 120.20 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 84 + H LEU 84 OK 100 100 100 100 2.4-3.6 4.0=87, 3.1/1189=58...(11) HG CYS 87 - H LEU 84 far 0 100 0 - 4.7-6.8 HG LEU 54 - H LEU 84 far 0 60 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1187 from nnoeabs.peaks (1.89, 8.49, 120.20 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 84 + H LEU 84 OK 98 100 100 98 2.0-2.5 2.1/1189=50, 2.1/1188=48...(13) HB2 LEU 84 + H LEU 84 OK 90 92 100 98 2.5-3.6 1.8/1186=50, 4.0=49...(12) HB2 ARG 81 - H LEU 84 far 0 83 0 - 5.2-6.1 HG LEU 55 - H LEU 84 far 0 100 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 1188 from nnoeabs.peaks (0.14, 8.49, 120.20 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + H LEU 84 OK 100 100 100 100 3.2-3.8 4260=78, 2.1/1189=72...(16) QD2 LEU 51 - H LEU 84 far 0 83 0 - 5.2-6.3 QG1 VAL 110 - H LEU 84 far 0 100 0 - 7.6-8.8 Violated in 1 structures by 0.00 A. Peak 1189 from nnoeabs.peaks (0.75, 8.49, 120.20 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + H LEU 84 OK 100 100 100 100 3.1-3.7 4267=84, 2.1/1188=67...(16) QG2 VAL 66 - H LEU 84 far 0 71 0 - 6.7-9.3 QG2 ILE 63 - H LEU 84 far 0 95 0 - 6.8-7.7 QD2 LEU 93 - H LEU 84 far 0 99 0 - 6.9-7.6 QD1 LEU 91 - H LEU 84 far 0 100 0 - 7.9-8.4 QD1 LEU 114 - H LEU 84 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1190 from nnoeabs.peaks (8.75, 8.75, 122.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H ARG 85 OK 100 100 - 100 Peak 1191 from nnoeabs.peaks (3.93, 8.75, 122.77 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + H ARG 85 OK 100 100 100 100 2.7-2.9 3.0=100 HB THR 62 - H ARG 85 far 0 89 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1192 from nnoeabs.peaks (1.95, 8.75, 122.77 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.99: HB3 ARG 85 + H ARG 85 OK 92 100 100 92 2.3-3.6 4.0=45, 3.0/1195=30...(12) * HB2 ARG 85 + H ARG 85 OK 91 100 100 91 2.3-2.8 4.0=45, 3.0/1195=30...(11) HB ILE 80 - H ARG 85 far 0 71 0 - 7.4-8.3 HB3 GLU 64 - H ARG 85 far 0 96 0 - 8.1-12.2 HB2 GLU 64 - H ARG 85 far 0 97 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1193 from nnoeabs.peaks (1.95, 8.75, 122.77 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.99: * HB3 ARG 85 + H ARG 85 OK 92 100 100 92 2.3-3.6 4.0=45, 3.0/1195=30...(12) HB2 ARG 85 + H ARG 85 OK 91 100 100 91 2.3-2.8 4.0=45, 3.0/1195=30...(11) HB ILE 80 - H ARG 85 far 0 71 0 - 7.4-8.3 HB3 GLU 64 - H ARG 85 far 0 96 0 - 8.1-12.2 HB2 GLU 64 - H ARG 85 far 0 97 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1194 from nnoeabs.peaks (1.50, 8.75, 122.77 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 85 + H ARG 85 OK 100 100 100 100 2.5-4.6 1.8/1195=85, 5.0=80...(12) HG LEU 93 - H ARG 85 far 0 99 0 - 8.4-9.7 HG LEU 91 - H ARG 85 far 0 98 0 - 9.0-10.0 Violated in 2 structures by 0.00 A. Peak 1195 from nnoeabs.peaks (1.65, 8.75, 122.77 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 85 + H ARG 85 OK 100 100 100 100 2.3-4.4 4279/3.0=75, 1.8/1194=71...(11) Violated in 9 structures by 0.02 A. Peak 1198 from nnoeabs.peaks (8.56, 8.56, 108.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 86 + H GLY 86 OK 100 100 - 100 Peak 1199 from nnoeabs.peaks (3.40, 8.56, 108.05 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + H GLY 86 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1200 from nnoeabs.peaks (3.72, 8.56, 108.05 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 86 + H GLY 86 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 SER 90 - H GLY 86 far 0 96 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1201 from nnoeabs.peaks (8.30, 8.30, 120.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + H CYS 87 OK 100 100 - 100 Peak 1202 from nnoeabs.peaks (3.76, 8.30, 120.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 87 + H CYS 87 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 90 - H CYS 87 far 0 73 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 1203 from nnoeabs.peaks (2.27, 8.30, 120.51 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 87 + H CYS 87 OK 100 100 100 100 3.4-3.6 3.6=100 HG2 GLU 56 - H CYS 87 far 0 76 0 - 7.8-9.7 HG3 GLU 94 - H CYS 87 far 0 100 0 - 9.9-12.1 HB VAL 120 - H CYS 87 far 0 60 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1204 from nnoeabs.peaks (2.46, 8.30, 120.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: * HB3 CYS 87 + H CYS 87 OK 98 100 100 98 2.1-2.6 3.6=82, 3.4/7525=46...(10) HB2 CYS 52 - H CYS 87 far 0 90 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 1205 from nnoeabs.peaks (7.86, 7.86, 106.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 88 + H GLY 88 OK 100 100 - 100 Peak 1206 from nnoeabs.peaks (3.81, 7.86, 106.36 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 88 + H GLY 88 OK 99 100 100 99 2.8-2.9 3.0=99 HA3 GLY 88 + H GLY 88 OK 99 100 100 99 2.3-2.3 3.0=99 HB2 SER 90 - H GLY 88 far 0 96 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 1207 from nnoeabs.peaks (3.81, 7.86, 106.36 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 88 + H GLY 88 OK 99 100 100 99 2.3-2.3 3.0=99 HA2 GLY 88 + H GLY 88 OK 99 100 100 99 2.8-2.9 3.0=99 HB2 SER 90 - H GLY 88 far 0 90 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 1208 from nnoeabs.peaks (7.96, 7.96, 121.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 89 + H ALA 89 OK 100 100 - 100 H LEU 114 + H LEU 114 OK 78 78 - 100 Peak 1209 from nnoeabs.peaks (4.24, 7.96, 121.48 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 89 + H ALA 89 OK 100 100 100 100 2.9-2.9 2.9=100 HA THR 17 - H LEU 114 far 0 87 0 - 7.2-7.8 HA SER 13 - H LEU 114 far 0 53 0 - 8.5-9.5 HA GLU 94 - H ALA 89 far 0 60 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1210 from nnoeabs.peaks (1.44, 7.96, 121.48 ppm; 2.84 A): 1 out of 9 assignments used, quality = 0.98: * QB ALA 89 + H ALA 89 OK 98 100 100 98 2.1-2.3 2.9=91, 7550/1491=25...(11) HB3 LEU 91 - H ALA 89 far 0 97 0 - 6.4-6.7 QB ALA 14 - H LEU 114 far 0 58 0 - 7.1-7.6 HB3 LEU 45 - H LEU 114 far 0 85 0 - 7.9-8.9 HB2 LEU 93 - H ALA 89 far 0 71 0 - 8.4-9.1 HB2 LEU 93 - H LEU 114 far 0 58 0 - 8.4-9.5 HG2 LYS 119 - H LEU 114 far 0 69 0 - 8.7-10.8 HB2 LEU 51 - H LEU 114 far 0 69 0 - 9.7-10.7 HB3 LEU 101 - H LEU 114 far 0 90 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1211 from nnoeabs.peaks (7.72, 7.72, 110.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 90 + H SER 90 OK 100 100 - 100 Peak 1212 from nnoeabs.peaks (4.46, 7.72, 110.55 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 90 + H SER 90 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 60 - H SER 90 far 0 100 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1213 from nnoeabs.peaks (3.80, 7.72, 110.55 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.96: * HB2 SER 90 + H SER 90 OK 96 100 100 96 2.3-2.4 3.8=69, 1.8/4368=41...(11) HA2 GLY 88 - H SER 90 far 0 96 0 - 4.5-4.7 HA3 GLY 88 - H SER 90 far 0 90 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 1214 from nnoeabs.peaks (3.73, 7.72, 110.55 ppm; 3.27 A): 2 out of 3 assignments used, quality = 0.97: * HB3 SER 90 + H SER 90 OK 92 100 100 92 3.0-3.1 3.8=64, 1.8/4364=38...(9) HA CYS 87 + H SER 90 OK 57 73 95 82 3.5-4.2 3.6/1718=30, 6165=21...(15) HA3 GLY 86 - H SER 90 far 0 96 0 - 4.4-5.2 Violated in 0 structures by 0.00 A. Peak 1215 from nnoeabs.peaks (7.75, 7.75, 120.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 91 + H LEU 91 OK 100 100 - 100 Peak 1216 from nnoeabs.peaks (4.51, 7.75, 120.20 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + H LEU 91 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1217 from nnoeabs.peaks (1.74, 7.75, 120.20 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + H LEU 91 OK 100 100 100 100 2.5-2.8 1.8/1218=75, 4.0=64...(15) HB3 LEU 55 - H LEU 91 far 0 89 0 - 7.7-8.5 HG LEU 117 - H LEU 91 far 0 63 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1218 from nnoeabs.peaks (1.43, 7.75, 120.20 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 91 + H LEU 91 OK 99 100 100 99 3.6-3.6 1.8/1217=67, 4.0=58...(15) QB ALA 89 - H LEU 91 far 14 97 15 - 4.2-4.5 HG LEU 59 - H LEU 91 far 3 65 5 - 4.2-6.7 Violated in 20 structures by 0.28 A. Peak 1219 from nnoeabs.peaks (1.49, 7.75, 120.20 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.99: * HG LEU 91 + H LEU 91 OK 99 100 100 99 2.0-2.4 4396/1218=57...(18) HG2 ARG 92 - H LEU 91 far 0 81 0 - 5.1-6.8 HG3 ARG 92 - H LEU 91 far 0 85 0 - 5.3-6.9 HG LEU 93 - H LEU 91 far 0 100 0 - 5.9-7.0 HB2 LEU 93 - H LEU 91 far 0 73 0 - 7.2-7.4 HB3 LEU 58 - H LEU 91 far 0 100 0 - 8.2-9.6 HG2 ARG 85 - H LEU 91 far 0 98 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1220 from nnoeabs.peaks (0.82, 7.75, 120.20 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + H LEU 91 OK 100 100 100 100 2.6-3.0 2.1/1219=76, 4401/3.0=72...(16) QD1 LEU 59 + H LEU 91 OK 40 68 90 65 2.9-5.3 7579/4.4=20, 7572/440=19...(11) QD1 LEU 93 - H LEU 91 far 0 95 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 1221 from nnoeabs.peaks (0.74, 7.75, 120.20 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + H LEU 91 OK 100 100 100 100 3.6-3.9 2.1/1219=80, 4407=69...(16) QD2 LEU 93 + H LEU 91 OK 89 97 100 92 3.8-4.0 7604/1217=48...(10) Violated in 0 structures by 0.00 A. Peak 1222 from nnoeabs.peaks (7.96, 7.96, 116.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 92 + H ARG 92 OK 100 100 - 100 Peak 1223 from nnoeabs.peaks (4.18, 7.96, 116.66 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 92 + H ARG 92 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1224 from nnoeabs.peaks (1.88, 7.96, 116.66 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 92 + H ARG 92 OK 100 100 100 100 3.2-3.2 3.6=100 HB2 LEU 84 - H ARG 92 far 0 65 0 - 9.1-10.4 HG LEU 55 - H ARG 92 far 0 99 0 - 9.3-10.4 HB2 LEU 58 - H ARG 92 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1225 from nnoeabs.peaks (1.81, 7.96, 116.66 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 92 + H ARG 92 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 20 structures by 0.08 A. Peak 1226 from nnoeabs.peaks (1.51, 7.96, 116.66 ppm; 3.62 A): 3 out of 5 assignments used, quality = 0.94: HG LEU 91 + H ARG 92 OK 76 81 100 95 3.7-4.2 2.1/5792=56, 4376/3.6=40...(10) * HG2 ARG 92 + H ARG 92 OK 65 100 70 92 3.3-4.9 4.9=40, 4418/3.0=31...(12) HG3 ARG 92 + H ARG 92 OK 28 100 30 92 3.4-4.9 4.9=40, 4419/3.0=31...(12) HG LEU 93 - H ARG 92 far 0 87 0 - 5.0-6.0 HG2 ARG 85 - H ARG 92 far 0 96 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1227 from nnoeabs.peaks (1.51, 7.96, 116.66 ppm; 3.62 A): 3 out of 5 assignments used, quality = 0.95: HG LEU 91 + H ARG 92 OK 81 85 100 95 3.7-4.2 2.1/5792=56, 4376/3.6=42...(10) HG2 ARG 92 + H ARG 92 OK 65 100 70 92 3.3-4.9 4.9=40, 4418/3.0=31...(12) * HG3 ARG 92 + H ARG 92 OK 28 100 30 92 3.4-4.9 4.9=40, 4419/3.0=31...(12) HG LEU 93 - H ARG 92 far 0 90 0 - 5.0-6.0 HG2 ARG 85 - H ARG 92 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1228 from nnoeabs.peaks (3.15, 7.96, 116.66 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 92 + H ARG 92 OK 100 100 100 100 3.2-5.5 6.1=51, 1.8/4454=48...(14) * HD2 ARG 92 + H ARG 92 OK 100 100 100 100 3.2-5.4 4454=53, 1.8/4454=43...(14) Violated in 0 structures by 0.00 A. Peak 1229 from nnoeabs.peaks (3.15, 7.96, 116.66 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 92 + H ARG 92 OK 100 100 100 100 3.2-5.5 6.1=51, 1.8/4454=48...(14) HD2 ARG 92 + H ARG 92 OK 100 100 100 100 3.2-5.4 4454=53, 1.8/4454=43...(14) Violated in 0 structures by 0.00 A. Peak 1230 from nnoeabs.peaks (7.09, 7.09, 119.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 1231 from nnoeabs.peaks (4.38, 7.09, 119.22 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 116 - H LEU 93 far 0 97 0 - 6.2-7.0 HA THR 121 - H LEU 93 far 0 60 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1232 from nnoeabs.peaks (1.47, 7.09, 119.22 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.99: * HB2 LEU 93 + H LEU 93 OK 98 100 100 98 3.6-3.6 1.8/1233=64, 3.8=55...(14) HG LEU 93 + H LEU 93 OK 63 65 100 97 2.9-3.7 3.0/1233=47, 2.1/4498=46...(14) HG LEU 91 - H LEU 93 far 0 73 0 - 4.5-4.8 QB ALA 89 - H LEU 93 far 0 71 0 - 6.5-6.9 Violated in 6 structures by 0.01 A. Peak 1233 from nnoeabs.peaks (1.38, 7.09, 119.22 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 93 + H LEU 93 OK 99 100 100 99 2.3-2.4 3.8=64, 3.0/455=51...(15) QG2 THR 121 - H LEU 93 far 0 99 0 - 7.0-8.2 HG LEU 59 - H LEU 93 far 0 85 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 1234 from nnoeabs.peaks (1.49, 7.09, 119.22 ppm; 3.10 A): 2 out of 5 assignments used, quality = 0.99: * HG LEU 93 + H LEU 93 OK 98 100 100 98 2.9-3.7 3.0/1233=46, 2.1/4498=45...(14) HB2 LEU 93 + H LEU 93 OK 64 65 100 98 3.6-3.6 1.8/1233=63, 3.8=53...(14) HG LEU 91 - H LEU 93 far 0 100 0 - 4.5-4.8 HG3 ARG 92 - H LEU 93 far 0 90 0 - 5.0-5.9 HG2 ARG 92 - H LEU 93 far 0 87 0 - 5.0-5.8 Violated in 7 structures by 0.03 A. Peak 1235 from nnoeabs.peaks (0.76, 7.09, 119.22 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + H LEU 93 OK 100 100 100 100 1.9-2.6 4498=83, 2.1/454=74...(22) QD1 LEU 91 + H LEU 93 OK 95 97 100 98 4.0-4.1 3.1/7594=44, 2.1/7589=39...(13) QD1 LEU 84 - H LEU 93 far 0 99 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1236 from nnoeabs.peaks (0.83, 7.09, 119.22 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + H LEU 93 OK 100 100 100 100 4.0-4.2 4505=85, 2.1/454=83...(17) QD2 LEU 91 + H LEU 93 OK 38 95 40 99 4.8-4.9 3.1/7594=52, 5792/450=48...(11) QD1 LEU 59 - H LEU 93 far 0 95 0 - 5.9-8.5 QD2 LEU 55 - H LEU 93 far 0 85 0 - 7.2-8.4 QD2 LEU 114 - H LEU 93 far 0 76 0 - 9.9-10.2 Violated in 2 structures by 0.00 A. Peak 1237 from nnoeabs.peaks (8.54, 8.54, 123.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + H GLU 94 OK 100 100 - 100 Peak 1238 from nnoeabs.peaks (4.27, 8.54, 123.99 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 94 + H GLU 94 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 113 - H GLU 94 far 0 63 0 - 6.9-9.0 HA LEU 114 - H GLU 94 far 0 73 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1239 from nnoeabs.peaks (2.00, 8.54, 123.99 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: * HB2 GLU 94 + H GLU 94 OK 98 100 100 98 3.2-3.6 1.8/1240=74, 4518=63...(11) Violated in 19 structures by 0.09 A. Peak 1240 from nnoeabs.peaks (1.95, 8.54, 123.99 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.98: * HB3 GLU 94 + H GLU 94 OK 98 100 100 98 2.1-2.5 4524=70, 1.8/1239=62...(14) HB2 LYS 109 - H GLU 94 far 0 90 0 - 8.6-9.6 HB3 LYS 119 - H GLU 94 far 0 97 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1241 from nnoeabs.peaks (2.24, 8.54, 123.99 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 94 + H GLU 94 OK 100 100 100 100 3.6-4.5 3.0/1240=74, 3.0/1239=71...(13) HG3 GLU 94 + H GLU 94 OK 57 57 100 100 2.4-3.9 3.0/1240=74, 3.0/1239=71...(14) HB2 CYS 87 - H GLU 94 far 0 57 0 - 6.0-7.2 HB3 LEU 117 - H GLU 94 far 0 99 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 1242 from nnoeabs.peaks (2.27, 8.54, 123.99 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 94 + H GLU 94 OK 100 100 100 100 2.4-3.9 3.0/1240=66, 3.0/1239=63...(15) HG2 GLU 94 + H GLU 94 OK 57 57 100 99 3.6-4.5 3.0/1240=66, 3.0/1239=63...(13) HB2 CYS 87 - H GLU 94 far 0 100 0 - 6.0-7.2 HB VAL 120 - H GLU 94 far 0 60 0 - 7.4-8.8 Violated in 5 structures by 0.01 A. Peak 1243 from nnoeabs.peaks (8.40, 8.40, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + H THR 95 OK 100 100 - 100 Peak 1244 from nnoeabs.peaks (4.55, 8.40, 115.99 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 95 + H THR 95 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1245 from nnoeabs.peaks (3.89, 8.40, 115.99 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 95 + H THR 95 OK 100 100 100 100 3.9-4.0 4.1=100 HB2 SER 112 - H THR 95 far 0 100 0 - 6.9-9.5 HB3 SER 112 - H THR 95 far 0 100 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 1246 from nnoeabs.peaks (0.97, 8.40, 115.99 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 95 + H THR 95 OK 99 100 100 99 2.9-3.5 4550=89, 4545/3.0=61...(7) Violated in 1 structures by 0.00 A. Peak 1247 from nnoeabs.peaks (7.39, 7.39, 117.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + H PHE 96 OK 100 100 - 100 Peak 1248 from nnoeabs.peaks (4.81, 7.39, 117.52 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + H PHE 96 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1249 from nnoeabs.peaks (3.52, 7.39, 117.52 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 96 + H PHE 96 OK 100 100 100 100 3.8-4.0 3.6=100 HA LEU 84 + H PHE 96 OK 48 90 55 97 4.7-5.4 4237/7631=67...(7) HB2 PHE 83 - H PHE 96 far 0 100 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 1250 from nnoeabs.peaks (2.93, 7.39, 117.52 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 96 + H PHE 96 OK 100 100 100 100 2.9-3.4 3.6=100 HB2 ASN 106 - H PHE 96 far 0 63 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1253 from nnoeabs.peaks (7.27, 7.39, 117.52 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + H PHE 96 OK 99 100 100 99 1.9-2.8 4560/2.9=55, 4.5=52...(11) QE PHE 96 + H PHE 96 OK 63 76 100 83 3.9-4.2 ~4560=29, 7478/7631=24...(9) Violated in 0 structures by 0.00 A. Peak 1254 from nnoeabs.peaks (9.21, 9.21, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 97 + H ASP 97 OK 100 100 - 100 Peak 1255 from nnoeabs.peaks (4.84, 9.21, 119.92 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + H ASP 97 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1256 from nnoeabs.peaks (2.79, 9.21, 119.92 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.94: * HB2 ASP 97 + H ASP 97 OK 94 100 100 94 2.5-3.6 1.8/4604=72, 3.9=61...(5) HB2 ASN 108 - H ASP 97 far 0 100 0 - 9.0-10.3 Violated in 10 structures by 0.03 A. Peak 1257 from nnoeabs.peaks (2.60, 9.21, 119.92 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + H ASP 97 OK 100 100 100 100 2.2-2.9 4604=100, 1.8/1256=70...(7) Violated in 0 structures by 0.00 A. Peak 1258 from nnoeabs.peaks (9.21, 9.21, 128.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 98 + H ALA 98 OK 100 100 - 100 Peak 1259 from nnoeabs.peaks (4.13, 9.21, 128.57 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 98 + H ALA 98 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 SER 113 - H ALA 98 far 0 90 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1260 from nnoeabs.peaks (1.42, 9.21, 128.57 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 98 + H ALA 98 OK 100 100 100 100 2.1-2.2 2.9=100 HB3 LEU 101 - H ALA 98 far 0 90 0 - 5.2-5.8 HB VAL 110 - H ALA 98 far 0 60 0 - 9.6-10.5 HB3 LEU 45 - H ALA 98 far 0 65 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1261 from nnoeabs.peaks (8.79, 8.79, 113.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + H ASN 99 OK 100 100 - 100 Peak 1262 from nnoeabs.peaks (4.56, 8.79, 113.48 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + H ASN 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1263 from nnoeabs.peaks (2.84, 8.79, 113.48 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 99 + H ASN 99 OK 97 100 100 97 2.7-2.8 4620=65, 1.8/1264=61...(9) HB2 CYS 76 - H ASN 99 far 0 78 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1264 from nnoeabs.peaks (2.72, 8.79, 113.48 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 99 + H ASN 99 OK 99 100 100 99 3.6-3.6 4626=80, 1.8/1263=78...(8) HB3 ASN 106 - H ASN 99 far 0 100 0 - 7.5-8.0 Violated in 20 structures by 0.17 A. Peak 1265 from nnoeabs.peaks (7.83, 8.79, 113.48 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 99 + H ASN 99 OK 100 100 100 100 2.1-4.2 671=93, 3.5/1263=72...(7) HD21 ASN 106 - H ASN 99 far 0 89 0 - 8.3-10.8 Violated in 2 structures by 0.00 A. Peak 1266 from nnoeabs.peaks (6.76, 8.79, 113.48 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 99 + H ASN 99 OK 100 100 100 100 2.9-4.1 677=91, 1.7/1265=87...(7) HE21 GLN 42 - H ASN 99 far 0 100 0 - 9.0-11.9 H VAL 110 - H ASN 99 far 0 65 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1267 from nnoeabs.peaks (8.22, 8.22, 121.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 100 + H ASP 100 OK 100 100 - 100 H MET 11 + H MET 11 OK 86 86 - 100 Peak 1268 from nnoeabs.peaks (4.35, 8.22, 121.30 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 100 + H ASP 100 OK 100 100 100 100 2.8-2.9 2.9=100 HA MET 11 + H MET 11 OK 83 83 100 100 2.8-2.9 2.9=100 HA GLN 105 - H ASP 100 far 0 63 0 - 6.9-7.5 HA SER 35 - H MET 11 far 0 62 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 1269 from nnoeabs.peaks (2.89, 8.22, 121.30 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 100 + H ASP 100 OK 100 100 100 100 3.4-3.6 3.8=100 HB3 ASN 12 - H MET 11 lone 0 90 30 0 3.7-6.9 HB2 ASN 106 - H ASP 100 far 0 99 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 1270 from nnoeabs.peaks (3.12, 8.22, 121.30 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 100 + H ASP 100 OK 100 100 100 100 2.1-2.7 3.8=100 HD3 ARG 81 - H ASP 100 far 0 93 0 - 8.1-13.5 HB2 PHE 107 - H ASP 100 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1271 from nnoeabs.peaks (6.97, 6.97, 115.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 101 + H LEU 101 OK 100 100 - 100 Peak 1272 from nnoeabs.peaks (4.49, 6.97, 115.79 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + H LEU 101 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1273 from nnoeabs.peaks (2.10, 6.97, 115.79 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + H LEU 101 OK 100 100 100 100 2.9-3.1 4.0=72, 1.8/1274=61...(15) HB2 GLN 105 - H LEU 101 far 0 76 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 1274 from nnoeabs.peaks (1.44, 6.97, 115.79 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 101 + H LEU 101 OK 100 100 100 100 2.2-2.3 1.8/1273=72, 4.0=70...(16) QB ALA 98 + H LEU 101 OK 22 90 25 96 4.3-4.7 2.1/1729=47, 7566=43...(10) HB3 LEU 45 - H LEU 101 far 0 97 0 - 7.2-8.1 HD2 LYS 46 - H LEU 101 far 0 85 0 - 7.5-10.8 HB2 LEU 51 - H LEU 101 far 0 85 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1275 from nnoeabs.peaks (1.62, 6.97, 115.79 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + H LEU 101 OK 100 100 100 100 4.1-4.3 2.1/1276=84, 2.1/1277=83...(11) HB3 GLN 42 - H LEU 101 far 0 89 0 - 6.5-10.1 HG LEU 51 - H LEU 101 far 0 92 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1276 from nnoeabs.peaks (0.99, 6.97, 115.79 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + H LEU 101 OK 100 100 100 100 4.2-4.2 4673/3.0=74, 2.1/1277=70...(13) QG2 THR 95 - H LEU 101 far 0 97 0 - 9.3-10.5 Violated in 20 structures by 0.24 A. Peak 1277 from nnoeabs.peaks (1.03, 6.97, 115.79 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + H LEU 101 OK 100 100 100 100 4.2-4.3 2.1/1276=72, 3.1/1273=64...(15) Violated in 20 structures by 0.26 A. Peak 1278 from nnoeabs.peaks (8.48, 8.48, 119.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + H TYR 102 OK 100 100 - 100 Peak 1279 from nnoeabs.peaks (4.05, 8.48, 119.10 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + H TYR 102 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1280 from nnoeabs.peaks (3.04, 8.48, 119.10 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 102 + H TYR 102 OK 100 100 100 100 2.2-2.5 1.8/1281=73, 4.0=72...(10) HE3 LYS 109 - H TYR 102 far 0 92 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1281 from nnoeabs.peaks (3.00, 8.48, 119.10 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 102 + H TYR 102 OK 100 100 100 100 2.6-2.9 1.8/1280=73, 4.0=72...(11) HA VAL 110 - H TYR 102 far 0 92 0 - 8.1-8.8 HE3 LYS 109 - H TYR 102 far 0 63 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1283 from nnoeabs.peaks (7.22, 8.48, 119.10 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * QD TYR 102 + H TYR 102 OK 100 100 100 100 3.9-4.2 4737=83, 2.5/1281=77...(14) QE PHE 96 + H TYR 102 OK 55 78 75 93 4.3-5.3 7727/505=47...(9) Violated in 0 structures by 0.00 A. Peak 1284 from nnoeabs.peaks (7.89, 7.89, 110.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H GLN 103 OK 100 100 - 100 Peak 1285 from nnoeabs.peaks (4.27, 7.89, 110.72 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + H GLN 103 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1286 from nnoeabs.peaks (2.37, 7.89, 110.72 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + H GLN 103 OK 100 100 100 100 3.6-3.7 4.0=83, 1.8/1287=83...(11) Violated in 0 structures by 0.00 A. Peak 1287 from nnoeabs.peaks (1.98, 7.89, 110.72 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLN 103 + H GLN 103 OK 99 100 100 99 2.6-2.7 4.0=63, 1.8/1286=63...(11) HB2 LYS 46 - H GLN 103 far 0 92 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 1288 from nnoeabs.peaks (2.64, 7.89, 110.72 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + H GLN 103 OK 100 100 100 100 2.6-3.0 4740=91, 1.8/1289=73...(10) HE2 LYS 46 - H GLN 103 far 0 96 0 - 5.3-9.0 Violated in 0 structures by 0.00 A. Peak 1289 from nnoeabs.peaks (2.52, 7.89, 110.72 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + H GLN 103 OK 100 100 100 100 2.5-2.7 4748=89, 1.8/1288=74...(12) HE3 LYS 46 - H GLN 103 far 0 83 0 - 5.2-8.5 Violated in 0 structures by 0.00 A. Peak 1292 from nnoeabs.peaks (7.47, 7.47, 107.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + H GLY 104 OK 100 100 - 100 Peak 1293 from nnoeabs.peaks (3.71, 7.47, 107.96 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + H GLY 104 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1294 from nnoeabs.peaks (3.86, 7.47, 107.96 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 104 + H GLY 104 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 77 - H GLY 104 far 0 87 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1295 from nnoeabs.peaks (8.09, 8.09, 117.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 1296 from nnoeabs.peaks (4.38, 8.09, 117.34 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 105 + H GLN 105 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 100 + H GLN 105 OK 53 63 100 85 2.2-2.8 7689=36, 3.0/7783=32...(8) Violated in 0 structures by 0.00 A. Peak 1297 from nnoeabs.peaks (2.08, 8.09, 117.34 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 105 + H GLN 105 OK 100 100 100 100 3.6-3.7 4770=88, 1.8/1298=82...(12) HB2 LEU 101 - H GLN 105 far 0 76 0 - 6.1-6.9 Violated in 1 structures by 0.00 A. Peak 1298 from nnoeabs.peaks (1.82, 8.09, 117.34 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 105 + H GLN 105 OK 99 100 100 99 2.4-2.6 4778=79, 1.8/1297=62...(12) Violated in 0 structures by 0.00 A. Peak 1299 from nnoeabs.peaks (2.28, 8.09, 117.34 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + H GLN 105 OK 97 100 100 97 2.3-2.9 3.0/1298=51, 3.0/1297=45...(12) HG3 GLN 105 + H GLN 105 OK 97 100 100 97 2.5-4.0 3.0/1298=51, 3.0/1297=45...(12) Violated in 0 structures by 0.00 A. Peak 1300 from nnoeabs.peaks (2.28, 8.09, 117.34 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + H GLN 105 OK 97 100 100 97 2.5-4.0 3.0/1298=51, 3.0/1297=45...(12) HG2 GLN 105 + H GLN 105 OK 97 100 100 97 2.3-2.9 3.0/1298=51, 3.0/1297=45...(12) Violated in 0 structures by 0.00 A. Peak 1303 from nnoeabs.peaks (8.63, 8.63, 115.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + H ASN 106 OK 100 100 - 100 Peak 1304 from nnoeabs.peaks (4.65, 8.63, 115.99 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + H ASN 106 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1305 from nnoeabs.peaks (2.90, 8.63, 115.99 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + H ASN 106 OK 98 100 100 98 3.7-3.8 3.9=95, 4.5/1509=39...(5) HB2 ASP 100 + H ASN 106 OK 95 99 100 96 2.2-2.8 3.0/7690=53, 7783/523=38...(11) HB3 PHE 96 - H ASN 106 far 0 63 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1306 from nnoeabs.peaks (2.72, 8.63, 115.99 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + H ASN 106 OK 100 100 100 100 2.6-3.0 3.9=100 HB3 ASN 99 - H ASN 106 far 0 100 0 - 7.1-7.6 HB3 ASN 108 - H ASN 106 far 0 100 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1309 from nnoeabs.peaks (8.95, 8.95, 121.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + H PHE 107 OK 100 100 - 100 Peak 1310 from nnoeabs.peaks (4.01, 8.95, 121.79 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 107 + H PHE 107 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1311 from nnoeabs.peaks (3.11, 8.95, 121.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + H PHE 107 OK 100 100 100 100 2.4-2.7 4827=98, 1.8/1312=73...(7) HB3 ASP 100 - H PHE 107 far 0 100 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 1312 from nnoeabs.peaks (2.84, 8.95, 121.79 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + H PHE 107 OK 100 100 100 100 2.4-2.6 4834=99, 1.8/1311=74...(7) HB2 ASN 99 - H PHE 107 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1315 from nnoeabs.peaks (7.19, 8.95, 121.79 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + H PHE 107 OK 100 100 100 100 4.2-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 1316 from nnoeabs.peaks (8.84, 8.84, 116.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H ASN 108 OK 100 100 - 100 Peak 1317 from nnoeabs.peaks (4.14, 8.84, 116.35 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + H ASN 108 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 SER 113 - H ASN 108 far 0 97 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1318 from nnoeabs.peaks (2.79, 8.84, 116.35 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 108 + H ASN 108 OK 97 100 100 97 2.2-2.2 4868=74, 1.8/1319=70...(5) HB2 ASP 97 - H ASN 108 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1319 from nnoeabs.peaks (2.73, 8.84, 116.35 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 108 + H ASN 108 OK 98 100 100 98 2.9-3.5 4874=80, 1.8/1318=73...(5) HB3 ASN 106 - H ASN 108 far 0 100 0 - 5.1-5.5 Violated in 18 structures by 0.09 A. Peak 1320 from nnoeabs.peaks (7.65, 8.84, 116.35 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + H ASN 108 OK 100 100 100 100 2.2-4.9 695=90, 3.5/1318=84...(4) Violated in 0 structures by 0.00 A. Peak 1321 from nnoeabs.peaks (6.97, 8.84, 116.35 ppm; 4.94 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 108 + H ASN 108 OK 100 100 100 100 3.8-5.4 3.5/1318=84, 3.5/1319=84...(5) QE PHE 107 - H ASN 108 far 5 93 5 - 5.8-6.2 H LEU 101 - H ASN 108 far 0 100 0 - 8.2-8.8 HD22 ASN 12 - H ASN 108 far 0 90 0 - 8.5-14.5 Violated in 12 structures by 0.14 A. Peak 1322 from nnoeabs.peaks (7.48, 7.48, 119.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + H LYS 109 OK 100 100 - 100 Peak 1323 from nnoeabs.peaks (4.05, 7.48, 119.90 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + H LYS 109 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 112 - H LYS 109 far 0 99 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 1324 from nnoeabs.peaks (1.94, 7.48, 119.90 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + H LYS 109 OK 100 100 100 100 3.6-3.6 4890=84, 1.8/1325=75...(14) HB2 GLU 38 - H LYS 109 far 0 100 0 - 9.9-11.6 Violated in 20 structures by 0.26 A. Peak 1325 from nnoeabs.peaks (1.86, 7.48, 119.90 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 109 + H LYS 109 OK 100 100 100 100 2.6-2.8 4900=73, 1.8/1324=65...(16) Violated in 0 structures by 0.00 A. Peak 1326 from nnoeabs.peaks (1.48, 7.48, 119.90 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + H LYS 109 OK 100 100 100 100 1.9-3.2 4910=88, 1.8/1327=79...(16) QB ALA 14 - H LYS 109 far 0 92 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1327 from nnoeabs.peaks (1.55, 7.48, 119.90 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + H LYS 109 OK 100 100 100 100 1.9-3.0 4920=77, 1.8/1326=67...(21) Violated in 0 structures by 0.00 A. Peak 1328 from nnoeabs.peaks (1.76, 7.48, 119.90 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 109 + H LYS 109 OK 100 100 100 100 4.0-4.5 3.0/1327=68, 3.0/1326=64...(22) HD3 LYS 109 + H LYS 109 OK 100 100 100 100 4.2-4.9 3.0/1327=68, 3.0/1326=64...(19) HG2 GLN 42 - H LYS 109 far 0 100 0 - 7.7-10.8 Violated in 5 structures by 0.01 A. Peak 1329 from nnoeabs.peaks (1.77, 7.48, 119.90 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 109 + H LYS 109 OK 100 100 100 100 4.2-4.9 3.0/1327=68, 3.0/1326=64...(19) HD2 LYS 109 + H LYS 109 OK 100 100 100 100 4.0-4.5 3.0/1327=68, 3.0/1326=64...(22) HG2 GLN 42 - H LYS 109 far 0 99 0 - 7.7-10.8 Violated in 5 structures by 0.01 A. Peak 1330 from nnoeabs.peaks (3.02, 7.48, 119.90 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.95: HE3 LYS 109 + H LYS 109 OK 95 100 95 100 4.8-5.6 3.5/1327=73, 3.5/1326=70...(17) ! HE2 LYS 109 - H LYS 109 poor 20 100 20 100 4.0-5.9 3.5/1327=73, 3.5/1326=70...(17) Violated in 20 structures by 0.34 A. Peak 1331 from nnoeabs.peaks (3.02, 7.48, 119.90 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.95: * HE3 LYS 109 + H LYS 109 OK 95 100 95 100 4.8-5.6 3.5/1327=73, 3.5/1326=70...(17) HE2 LYS 109 - H LYS 109 poor 20 100 20 100 4.0-5.9 3.5/1327=73, 3.5/1326=70...(17) Violated in 20 structures by 0.34 A. Peak 1332 from nnoeabs.peaks (6.79, 6.79, 121.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 110 + H VAL 110 OK 100 100 - 100 Peak 1333 from nnoeabs.peaks (2.98, 6.79, 121.06 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H VAL 110 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1334 from nnoeabs.peaks (1.39, 6.79, 121.06 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.99: * HB VAL 110 + H VAL 110 OK 99 100 100 99 2.6-2.7 4975=74, 2.1/1336=70...(7) HB2 LEU 111 - H VAL 110 far 0 100 0 - 4.9-5.4 QB ALA 98 - H VAL 110 far 0 60 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1335 from nnoeabs.peaks (0.14, 6.79, 121.06 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + H VAL 110 OK 100 100 100 100 3.8-3.8 4980=100, 2.1/1336=89...(8) QD2 LEU 84 - H VAL 110 far 0 100 0 - 6.3-7.1 QD2 LEU 51 - H VAL 110 far 0 83 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 1336 from nnoeabs.peaks (0.01, 6.79, 121.06 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.99: * QG2 VAL 110 + H VAL 110 OK 99 100 100 99 1.9-2.3 4985=70, 2.1/1334=58...(9) Violated in 0 structures by 0.00 A. Peak 1337 from nnoeabs.peaks (7.70, 7.70, 118.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + H LEU 111 OK 100 100 - 100 Peak 1338 from nnoeabs.peaks (3.61, 7.70, 118.61 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 111 + H LEU 111 OK 100 100 100 100 2.8-2.9 2.9=100 HA VAL 115 - H LEU 111 far 0 97 0 - 8.4-9.1 HA2 GLY 39 - H LEU 111 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1339 from nnoeabs.peaks (1.39, 7.70, 118.61 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 111 + H LEU 111 OK 100 100 100 100 2.5-3.1 4997=79, 1.8/1340=70...(14) HB VAL 110 + H LEU 111 OK 99 100 100 99 2.3-3.1 5877=72, 2.1/5878=53...(9) Violated in 0 structures by 0.00 A. Peak 1340 from nnoeabs.peaks (1.21, 7.70, 118.61 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + H LEU 111 OK 100 100 100 100 2.1-2.5 5004=85, 1.8/4997=64...(15) QG2 VAL 18 - H LEU 111 far 0 99 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1341 from nnoeabs.peaks (0.75, 7.70, 118.61 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 111 + H LEU 111 OK 100 100 100 100 4.4-4.6 3.0/1340=76, 2.1/1342=75...(14) QD2 LEU 111 + H LEU 111 OK 87 87 100 100 3.6-4.3 2.1/1342=75, 3.1/1340=73...(14) QD1 LEU 114 + H LEU 111 OK 41 65 65 96 4.6-5.3 7875/5878=42, ~8418=38...(11) QD1 LEU 84 - H LEU 111 far 0 100 0 - 8.9-9.9 QD2 LEU 93 - H LEU 111 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1342 from nnoeabs.peaks (0.80, 7.70, 118.61 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + H LEU 111 OK 100 100 100 100 3.1-4.1 5018=84, 5019/2.9=74...(15) Violated in 2 structures by 0.00 A. Peak 1343 from nnoeabs.peaks (0.73, 7.70, 118.61 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 111 + H LEU 111 OK 100 100 100 100 3.6-4.3 2.1/1342=78, 4.7=77...(14) HG LEU 111 + H LEU 111 OK 87 87 100 100 4.4-4.6 3.0/1340=78, 2.1/1342=77...(14) QD1 LEU 114 + H LEU 111 OK 82 98 85 99 4.6-5.3 7875/5878=66, ~8418=40...(12) QD2 LEU 54 - H LEU 111 far 0 68 0 - 8.0-8.6 QD1 LEU 84 - H LEU 111 far 0 92 0 - 8.9-9.9 QD2 LEU 93 - H LEU 111 far 0 78 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1344 from nnoeabs.peaks (8.03, 8.03, 112.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 112 + H SER 112 OK 100 100 - 100 Peak 1345 from nnoeabs.peaks (4.06, 8.03, 112.26 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 112 + H SER 112 OK 100 100 100 100 2.7-2.8 3.0=100 HA LYS 109 + H SER 112 OK 64 99 80 81 3.6-4.1 6208/3.9=31, 6205=29...(6) Violated in 0 structures by 0.00 A. Peak 1346 from nnoeabs.peaks (3.89, 8.03, 112.26 ppm; 2.91 A): 2 out of 3 assignments used, quality = 0.98: HB3 SER 112 + H SER 112 OK 89 100 100 89 2.1-3.6 3.9=41, 574/572=39...(11) * HB2 SER 112 + H SER 112 OK 84 100 100 84 2.4-3.6 3.9=41, 1.8/5040=29...(11) HB2 SER 13 - H SER 112 far 0 78 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 1347 from nnoeabs.peaks (3.89, 8.03, 112.26 ppm; 2.91 A): 2 out of 3 assignments used, quality = 0.98: * HB3 SER 112 + H SER 112 OK 89 100 100 89 2.1-3.6 3.9=41, 575/572=39...(11) HB2 SER 112 + H SER 112 OK 84 100 100 84 2.4-3.6 3.9=41, 1.8/5040=29...(11) HB2 SER 13 - H SER 112 far 0 83 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 1348 from nnoeabs.peaks (7.58, 7.58, 117.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 113 + H SER 113 OK 100 100 - 100 H CYS 76 + H CYS 76 OK 80 80 - 100 Peak 1349 from nnoeabs.peaks (4.44, 7.58, 117.75 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + H SER 113 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1350 from nnoeabs.peaks (4.15, 7.58, 117.75 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.98: * HB2 SER 113 + H SER 113 OK 98 100 100 98 2.1-3.0 1.8/1351=73, 5048=71...(12) HB3 SER 72 - H CYS 76 far 8 81 10 - 3.9-6.2 HB3 SER 78 - H CYS 76 far 0 57 0 - 4.8-6.6 HA ASN 108 - H SER 113 far 0 97 0 - 6.2-6.7 HA SER 78 - H CYS 76 far 0 80 0 - 6.4-6.8 HA ALA 98 - H CYS 76 far 0 78 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1351 from nnoeabs.peaks (4.30, 7.58, 117.75 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.96: * HB3 SER 113 + H SER 113 OK 96 100 100 96 2.2-3.2 1.8/1350=67, 5052=62...(10) HB2 SER 78 - H CYS 76 far 0 92 0 - 4.4-6.5 HA LEU 114 - H SER 113 far 0 100 0 - 5.1-5.3 HA GLU 94 - H SER 113 far 0 63 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 1352 from nnoeabs.peaks (7.97, 7.97, 121.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 114 + H LEU 114 OK 100 100 - 100 H ALA 89 + H ALA 89 OK 78 78 - 100 Peak 1353 from nnoeabs.peaks (4.29, 7.97, 121.40 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 114 + H LEU 114 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 113 + H LEU 114 OK 95 100 100 95 2.7-4.1 1.8/578=56, 1351/1516=52...(10) HA GLU 94 - H ALA 89 far 0 60 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1354 from nnoeabs.peaks (2.08, 7.97, 121.40 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 114 + H LEU 114 OK 100 100 100 100 2.8-2.8 1.8/1355=71, 4.0=61...(14) HG LEU 21 - H LEU 114 far 0 100 0 - 7.9-8.7 HB2 LEU 101 - H LEU 114 far 0 87 0 - 8.5-9.1 HG2 GLU 64 - H ALA 89 far 0 85 0 - 9.0-14.5 HB2 GLN 16 - H LEU 114 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1355 from nnoeabs.peaks (1.50, 7.97, 121.40 ppm; 3.42 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 114 + H LEU 114 OK 100 100 100 100 3.5-3.6 1.8/1354=72, 4.0=61...(12) HG LEU 91 - H ALA 89 far 0 84 0 - 4.3-5.5 HG2 ARG 92 - H ALA 89 far 0 85 0 - 4.8-7.2 HG3 ARG 92 - H ALA 89 far 0 87 0 - 5.0-7.2 HG2 ARG 85 - H ALA 89 far 0 90 0 - 6.0-8.7 HG LEU 93 - H ALA 89 far 0 87 0 - 6.2-7.8 HG LEU 93 - H LEU 114 far 0 99 0 - 8.1-8.9 HG2 LYS 109 - H LEU 114 far 0 83 0 - 9.4-9.9 Violated in 20 structures by 0.16 A. Peak 1356 from nnoeabs.peaks (1.98, 7.97, 121.40 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 114 + H LEU 114 OK 100 100 100 100 1.9-2.0 5077=65, 2.1/1357=54...(18) HG LEU 45 - H LEU 114 far 0 99 0 - 7.1-9.1 HB2 LEU 41 - H LEU 114 far 0 100 0 - 7.3-8.6 HB2 GLU 94 - H LEU 114 far 0 87 0 - 8.3-10.5 HB2 LEU 55 - H ALA 89 far 0 67 0 - 8.7-9.4 HB3 GLU 94 - H LEU 114 far 0 68 0 - 9.0-10.3 HB2 LEU 55 - H LEU 114 far 0 81 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1357 from nnoeabs.peaks (0.85, 7.97, 121.40 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 114 + H LEU 114 OK 100 100 100 100 2.3-2.7 5084=83, 2.1/1356=76...(15) QD1 LEU 59 - H ALA 89 far 4 85 5 - 4.5-7.2 QD2 LEU 55 - H ALA 89 far 0 89 0 - 4.8-5.6 QD1 LEU 93 - H LEU 114 far 0 76 0 - 5.2-5.7 QG1 VAL 115 - H LEU 114 far 0 78 0 - 5.6-5.9 QD1 LEU 93 - H ALA 89 far 0 62 0 - 6.9-7.8 QD2 LEU 55 - H LEU 114 far 0 100 0 - 8.7-9.8 QD1 LEU 59 - H LEU 114 far 0 97 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 1358 from nnoeabs.peaks (0.72, 7.97, 121.40 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 114 + H LEU 114 OK 100 100 100 100 3.6-3.6 2.1/1356=77, 2.1/1357=69...(16) QD2 LEU 54 - H LEU 114 far 0 89 0 - 4.7-5.3 QD1 LEU 91 - H ALA 89 far 0 69 0 - 5.1-6.1 HG LEU 111 - H LEU 114 far 0 65 0 - 5.2-6.5 QD2 LEU 111 - H LEU 114 far 0 98 0 - 5.6-6.4 QD1 LEU 91 - H LEU 114 far 0 83 0 - 6.9-7.8 QD1 LEU 84 - H ALA 89 far 0 60 0 - 8.6-9.3 QD1 LEU 84 - H LEU 114 far 0 73 0 - 8.7-9.7 Violated in 20 structures by 0.02 A. Peak 1359 from nnoeabs.peaks (8.37, 8.37, 121.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + H VAL 115 OK 100 100 - 100 Peak 1360 from nnoeabs.peaks (3.62, 8.37, 121.97 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 115 + H VAL 115 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 111 + H VAL 115 OK 87 97 90 99 3.6-4.7 1765/1517=44...(13) HA LEU 41 - H VAL 115 far 0 68 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1361 from nnoeabs.peaks (2.14, 8.37, 121.97 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + H VAL 115 OK 100 100 100 100 2.7-2.8 5103=84, 2.1/5113=70...(10) Violated in 0 structures by 0.00 A. Peak 1362 from nnoeabs.peaks (0.83, 8.37, 121.97 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 115 + H VAL 115 OK 100 100 100 100 3.7-3.8 2.1/5113=78, 5108=75...(10) QD2 LEU 114 + H VAL 115 OK 74 78 95 99 4.3-4.4 3.1/582=51, 2.1/584=45...(14) QD1 LEU 93 - H VAL 115 far 0 100 0 - 5.4-6.0 HB2 ASN 118 - H VAL 115 far 0 99 0 - 5.5-6.8 QD2 LEU 91 - H VAL 115 far 0 93 0 - 9.2-10.0 QD2 LEU 55 - H VAL 115 far 0 87 0 - 9.8-10.9 Violated in 20 structures by 0.06 A. Peak 1363 from nnoeabs.peaks (0.92, 8.37, 121.97 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 115 + H VAL 115 OK 100 100 100 100 2.0-2.1 5113=100, 2.1/1361=60...(17) QD1 LEU 41 - H VAL 115 far 0 99 0 - 5.8-7.0 QD1 LEU 117 - H VAL 115 far 0 92 0 - 6.8-7.4 QD1 LEU 55 - H VAL 115 far 0 97 0 - 9.2-10.3 QD2 LEU 27 - H VAL 115 far 0 100 0 - 9.8-10.5 QD1 LEU 126 - H VAL 115 far 0 90 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1364 from nnoeabs.peaks (8.02, 8.02, 118.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H THR 116 + H THR 116 OK 100 100 - 100 H THR 17 + H THR 17 OK 46 46 - 100 Peak 1365 from nnoeabs.peaks (3.83, 8.02, 118.37 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 116 + H THR 116 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 15 + H THR 17 OK 41 53 95 81 4.1-4.6 3.6/1431=34, 5956/4.7=26...(6) HA LYS 119 - H THR 116 far 0 100 0 - 7.0-7.6 HA THR 19 - H THR 17 far 0 64 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 1366 from nnoeabs.peaks (4.37, 8.02, 118.37 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 116 + H THR 116 OK 98 100 100 98 2.5-2.8 5122=81, 2.1/5126=54...(8) HA MET 11 - H THR 17 far 0 71 0 - 8.1-11.2 HA LEU 93 - H THR 116 far 0 97 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 1367 from nnoeabs.peaks (1.27, 8.02, 118.37 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 116 + H THR 116 OK 100 100 100 100 3.7-3.8 5126=100, 2.1/1366=82...(7) QG2 THR 19 - H THR 17 far 3 65 5 - 4.6-7.3 HG LEU 54 - H THR 116 far 0 95 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1368 from nnoeabs.peaks (8.66, 8.66, 122.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 117 + H LEU 117 OK 100 100 - 100 Peak 1369 from nnoeabs.peaks (3.99, 8.66, 122.46 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H LEU 117 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1370 from nnoeabs.peaks (1.77, 8.66, 122.46 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 117 + H LEU 117 OK 99 100 100 99 2.5-2.8 1.8/1371=64, 4.0=57...(18) HG LEU 117 - H LEU 117 far 0 97 0 - 4.3-4.5 Violated in 0 structures by 0.00 A. Peak 1371 from nnoeabs.peaks (2.23, 8.66, 122.46 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + H LEU 117 OK 100 100 100 100 2.3-2.5 1.8/1370=79, 4.0=72...(17) HG2 GLU 94 - H LEU 117 far 0 99 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 1372 from nnoeabs.peaks (1.76, 8.66, 122.46 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.96: HB2 LEU 117 + H LEU 117 OK 96 97 100 99 2.5-2.8 1.8/1371=64, 4.0=57...(18) ! HG LEU 117 - H LEU 117 far 0 100 0 - 4.3-4.5 HB2 LEU 91 - H LEU 117 far 0 63 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 1373 from nnoeabs.peaks (0.91, 8.66, 122.46 ppm; 4.02 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 117 + H LEU 117 OK 100 100 100 100 4.0-4.2 5159/3.0=76, 3.1/1372=69...(14) QG2 VAL 115 - H LEU 117 far 0 92 0 - 5.0-5.5 QD1 LEU 55 - H LEU 117 far 0 68 0 - 6.6-7.6 QD2 LEU 59 - H LEU 117 far 0 65 0 - 7.5-9.7 QD1 LEU 126 - H LEU 117 far 0 100 0 - 7.8-9.7 QD1 ILE 124 - H LEU 117 far 0 78 0 - 8.2-9.3 QD1 LEU 41 - H LEU 117 far 0 76 0 - 8.7-10.0 QD2 LEU 41 - H LEU 117 far 0 83 0 - 9.2-11.7 Violated in 20 structures by 0.13 A. Peak 1374 from nnoeabs.peaks (1.13, 8.66, 122.46 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 117 + H LEU 117 OK 100 100 100 100 4.2-4.2 5165=75, 2.1/1373=69...(15) QG2 VAL 120 + H LEU 117 OK 95 96 100 100 3.7-4.3 8060/3.0=69, 7986/595=54...(18) HB3 LEU 54 - H LEU 117 far 0 81 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1375 from nnoeabs.peaks (7.74, 7.74, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 118 + H ASN 118 OK 100 100 - 100 Peak 1376 from nnoeabs.peaks (3.55, 7.74, 118.75 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + H ASN 118 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1377 from nnoeabs.peaks (0.82, 7.74, 118.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.96: * HB2 ASN 118 + H ASN 118 OK 96 100 100 96 2.3-2.9 1.8/1378=67, 5178=58...(8) QG1 VAL 115 - H ASN 118 far 0 99 0 - 4.6-5.1 QD1 LEU 93 - H ASN 118 far 0 99 0 - 5.1-6.1 QD2 LEU 91 - H ASN 118 far 0 99 0 - 5.9-6.6 QD1 LEU 111 - H ASN 118 far 0 71 0 - 7.0-9.2 QD1 LEU 59 - H ASN 118 far 0 83 0 - 7.2-9.6 QD2 LEU 55 - H ASN 118 far 0 68 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1378 from nnoeabs.peaks (2.35, 7.74, 118.75 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 118 + H ASN 118 OK 98 100 100 98 2.3-2.9 1.8/1377=73, 5184=69...(6) HB2 LEU 54 - H ASN 118 far 0 78 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1379 from nnoeabs.peaks (5.53, 7.74, 118.75 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.99: * HD21 ASN 118 + H ASN 118 OK 99 100 100 99 4.1-4.9 3.5/1377=84, 3.5/1378=82, 5.6=64 Violated in 3 structures by 0.00 A. Peak 1381 from nnoeabs.peaks (7.60, 7.60, 118.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + H LYS 119 OK 100 100 - 100 Peak 1382 from nnoeabs.peaks (3.83, 7.60, 118.81 ppm; 3.10 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H LYS 119 OK 100 100 100 100 2.7-2.9 3.0=100 HA THR 116 + H LYS 119 OK 96 100 100 97 3.0-3.2 6253/1384=35, 6250=33...(18) Violated in 0 structures by 0.00 A. Peak 1383 from nnoeabs.peaks (1.88, 7.60, 118.81 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + H LYS 119 OK 100 100 100 100 2.3-2.4 5200=77, 1.8/1384=66...(18) HB2 LEU 58 - H LYS 119 far 0 95 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1384 from nnoeabs.peaks (1.94, 7.60, 118.81 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + H LYS 119 OK 100 100 100 100 3.5-3.6 5210=81, 1.8/1383=73...(17) HG LEU 58 - H LYS 119 far 0 97 0 - 8.2-9.7 Violated in 20 structures by 0.33 A. Peak 1385 from nnoeabs.peaks (1.46, 7.60, 118.81 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + H LYS 119 OK 100 100 100 100 2.5-3.7 5220=68, 1.8/1386=64...(19) HB2 LEU 93 - H LYS 119 far 0 100 0 - 7.6-8.7 HB3 LEU 58 - H LYS 119 far 0 65 0 - 7.7-9.4 HG LEU 91 - H LYS 119 far 0 60 0 - 8.8-9.4 Violated in 6 structures by 0.02 A. Peak 1386 from nnoeabs.peaks (1.32, 7.60, 118.81 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 119 + H LYS 119 OK 100 100 100 100 2.4-4.0 1.8/1385=82, 5230=75...(20) QG2 THR 17 - H LYS 119 far 0 98 0 - 7.2-7.9 QG2 THR 23 - H LYS 119 far 0 100 0 - 9.8-10.5 HG CYS 87 - H LYS 119 far 0 99 0 - 9.9-12.8 Violated in 12 structures by 0.04 A. Peak 1387 from nnoeabs.peaks (1.60, 7.60, 118.81 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 119 + H LYS 119 OK 100 100 100 100 3.1-5.1 3.0/1385=73, 3.7/1383=68...(25) * HD2 LYS 119 + H LYS 119 OK 100 100 100 100 4.3-4.8 3.0/1385=73, 3.7/1383=68...(24) HG LEU 126 - H LYS 119 far 0 100 0 - 8.5-9.9 HB2 LEU 126 - H LYS 119 far 0 99 0 - 9.2-10.9 HB3 LEU 126 - H LYS 119 far 0 99 0 - 9.8-11.9 Violated in 10 structures by 0.05 A. Peak 1388 from nnoeabs.peaks (1.60, 7.60, 118.81 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 119 + H LYS 119 OK 100 100 100 100 3.1-5.1 3.0/1385=73, 3.7/1383=68...(25) HD2 LYS 119 + H LYS 119 OK 100 100 100 100 4.3-4.8 3.0/1385=73, 3.7/1383=68...(24) HG LEU 126 - H LYS 119 far 0 100 0 - 8.5-9.9 HB2 LEU 126 - H LYS 119 far 0 100 0 - 9.2-10.9 HB3 LEU 126 - H LYS 119 far 0 99 0 - 9.8-11.9 Violated in 10 structures by 0.05 A. Peak 1391 from nnoeabs.peaks (8.65, 8.65, 114.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 120 + H VAL 120 OK 100 100 - 100 Peak 1392 from nnoeabs.peaks (4.08, 8.65, 114.21 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 120 + H VAL 120 OK 100 100 100 100 2.7-2.8 3.0=100 HA SER 112 - H VAL 120 far 0 73 0 - 8.8-9.8 HA LEU 55 - H VAL 120 far 0 68 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1393 from nnoeabs.peaks (2.30, 8.65, 114.21 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 120 + H VAL 120 OK 100 100 100 100 3.6-3.6 5285=86, 2.1/1395=70...(11) HB2 CYS 87 - H VAL 120 far 0 60 0 - 7.9-9.2 HG3 GLU 94 - H VAL 120 far 0 60 0 - 9.2-12.9 HG2 GLN 16 - H VAL 120 far 0 99 0 - 10.0-15.0 Violated in 20 structures by 0.33 A. Peak 1394 from nnoeabs.peaks (1.03, 8.65, 114.21 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + H VAL 120 OK 100 100 100 100 2.0-2.2 5290=100, 2.1/1395=68...(19) QD1 LEU 58 - H VAL 120 far 0 60 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 1395 from nnoeabs.peaks (1.12, 8.65, 114.21 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 120 + H VAL 120 OK 100 100 100 100 1.9-2.2 5295=81, 2.1/5290=59...(20) QD2 LEU 117 - H VAL 120 far 0 96 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 1396 from nnoeabs.peaks (7.69, 7.69, 109.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + H THR 121 OK 100 100 - 100 Peak 1397 from nnoeabs.peaks (4.41, 7.69, 109.09 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 121 + H THR 121 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 93 - H THR 121 far 0 60 0 - 9.1-10.5 HA SER 113 - H THR 121 far 0 60 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1398 from nnoeabs.peaks (4.56, 7.69, 109.09 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + H THR 121 OK 100 100 100 100 3.6-3.7 4.0=95, 2.1/5308=85...(9) Violated in 0 structures by 0.00 A. Peak 1399 from nnoeabs.peaks (1.38, 7.69, 109.09 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 121 + H THR 121 OK 100 100 100 100 1.9-2.1 5308=100, 627/624=65...(15) HB3 LEU 93 - H THR 121 far 0 99 0 - 6.9-8.2 HG LEU 59 - H THR 121 far 0 71 0 - 7.1-8.7 HB3 LEU 59 - H THR 121 far 0 60 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 1400 from nnoeabs.peaks (7.65, 7.65, 125.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + H ALA 122 OK 100 100 - 100 Peak 1401 from nnoeabs.peaks (4.27, 7.65, 125.52 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 122 + H ALA 122 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 58 - H ALA 122 far 0 87 0 - 7.5-10.0 HA LEU 114 - H ALA 122 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1402 from nnoeabs.peaks (1.41, 7.65, 125.52 ppm; 2.66 A): 1 out of 3 assignments used, quality = 0.94: * QB ALA 122 + H ALA 122 OK 94 100 100 94 2.0-2.2 5317=85, 630/1525=29...(7) HB3 LEU 91 - H ALA 122 far 0 90 0 - 7.9-8.9 HG LEU 59 - H ALA 122 far 0 97 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1405 from nnoeabs.peaks (8.16, 8.16, 117.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H ASP 123 OK 100 100 - 100 Peak 1406 from nnoeabs.peaks (4.63, 8.16, 117.45 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + H ASP 123 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1407 from nnoeabs.peaks (2.75, 8.16, 117.45 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + H ASP 123 OK 100 100 100 100 2.2-3.5 5326=98, 1.8/1408=79...(5) Violated in 2 structures by 0.01 A. Peak 1408 from nnoeabs.peaks (2.66, 8.16, 117.45 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASP 123 + H ASP 123 OK 96 100 100 96 2.2-3.3 5330=73, 1.8/1407=61...(6) Violated in 2 structures by 0.01 A. Peak 1409 from nnoeabs.peaks (7.78, 7.78, 118.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + H ILE 124 OK 100 100 - 100 Peak 1410 from nnoeabs.peaks (4.14, 7.78, 118.86 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 124 + H ILE 124 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1411 from nnoeabs.peaks (1.98, 7.78, 118.86 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 124 + H ILE 124 OK 100 100 100 100 2.5-2.7 5341=74, 2.1/1412=47...(17) Violated in 0 structures by 0.00 A. Peak 1412 from nnoeabs.peaks (0.96, 7.78, 118.86 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 124 + H ILE 124 OK 100 100 100 100 3.8-3.8 5348=93, 2.1/1411=79...(17) QD1 LEU 55 - H ILE 124 far 0 76 0 - 9.5-11.3 Violated in 20 structures by 0.32 A. Peak 1413 from nnoeabs.peaks (1.55, 7.78, 118.86 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 124 + H ILE 124 OK 100 100 100 100 1.9-2.2 5355=86, 1.8/1414=68...(17) Violated in 0 structures by 0.00 A. Peak 1414 from nnoeabs.peaks (1.24, 7.78, 118.86 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + H ILE 124 OK 100 100 100 100 3.0-3.3 5362=81, 1.8/1413=71...(14) Violated in 15 structures by 0.02 A. Peak 1415 from nnoeabs.peaks (0.89, 7.78, 118.86 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + H ILE 124 OK 100 100 100 100 3.6-3.7 5369=88, 2.1/1413=85...(15) QD1 LEU 126 + H ILE 124 OK 28 81 75 46 4.2-5.4 8079/8110=17...(6) QD2 LEU 126 - H ILE 124 far 0 92 0 - 4.8-5.9 QD2 LEU 59 - H ILE 124 far 0 100 0 - 6.2-8.7 QD1 LEU 117 - H ILE 124 far 0 78 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 1416 from nnoeabs.peaks (8.32, 8.32, 111.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLY 125 + H GLY 125 OK 100 100 - 100 H SER 74 + H SER 74 OK 47 47 - 100 Peak 1417 from nnoeabs.peaks (3.95, 8.32, 111.80 ppm; 2.78 A): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 125 + H GLY 125 OK 91 100 100 91 2.3-2.5 3.0=84, 3.6/644=31...(4) HA3 GLY 125 + H GLY 125 OK 91 100 100 91 2.9-3.0 3.0=84, 3.6/644=31...(4) HA SER 74 + H SER 74 OK 64 68 100 94 2.8-2.9 2.9=85, 3.6/352=19...(11) Violated in 0 structures by 0.00 A. Peak 1418 from nnoeabs.peaks (3.95, 8.32, 111.80 ppm; 2.78 A): 3 out of 3 assignments used, quality = 1.00: HA2 GLY 125 + H GLY 125 OK 91 100 100 91 2.3-2.5 3.0=84, 3.6/644=31...(4) * HA3 GLY 125 + H GLY 125 OK 91 100 100 91 2.9-3.0 3.0=84, 3.6/644=31...(4) HA SER 74 + H SER 74 OK 64 68 100 94 2.8-2.9 2.9=85, 3.6/352=19...(11) Violated in 0 structures by 0.00 A. Peak 1419 from nnoeabs.peaks (7.72, 7.72, 127.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 126 + H LEU 126 OK 100 100 - 100 Peak 1420 from nnoeabs.peaks (4.21, 7.72, 127.22 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 126 + H LEU 126 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1421 from nnoeabs.peaks (1.60, 7.72, 127.22 ppm; 2.61 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 126 + H LEU 126 OK 91 99 100 92 2.0-2.9 5403=46, 2.1/1424=29...(13) * HB2 LEU 126 + H LEU 126 OK 89 100 100 89 2.2-2.7 5389=32, 3.0/5403=31...(13) HB3 LEU 126 - H LEU 126 far 5 100 5 - 3.5-3.8 Violated in 0 structures by 0.00 A. Peak 1422 from nnoeabs.peaks (1.60, 7.72, 127.22 ppm; 2.61 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 126 + H LEU 126 OK 91 99 100 92 2.0-2.9 5403=46, 2.1/1424=29...(13) HB2 LEU 126 + H LEU 126 OK 89 100 100 89 2.2-2.7 5389=32, 3.0/5403=31...(13) ! HB3 LEU 126 - H LEU 126 far 5 100 5 - 3.5-3.8 Violated in 0 structures by 0.00 A. Peak 1423 from nnoeabs.peaks (1.59, 7.72, 127.22 ppm; 2.61 A): 2 out of 3 assignments used, quality = 0.99: * HG LEU 126 + H LEU 126 OK 92 100 100 92 2.0-2.9 5403=46, 2.1/1424=29...(14) HB2 LEU 126 + H LEU 126 OK 88 99 100 89 2.2-2.7 5389=31, 3.0/5403=31...(14) HB3 LEU 126 - H LEU 126 far 5 99 5 - 3.5-3.8 Violated in 0 structures by 0.00 A. Peak 1424 from nnoeabs.peaks (0.91, 7.72, 127.22 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 126 + H LEU 126 OK 100 100 100 100 3.0-3.8 2.1/5403=81, 4.7=58...(13) QD1 ILE 124 - H LEU 126 far 0 81 0 - 5.0-7.0 QD2 LEU 59 - H LEU 126 far 0 68 0 - 7.8-10.1 QD1 LEU 117 - H LEU 126 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1425 from nnoeabs.peaks (0.87, 7.72, 127.22 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 126 + H LEU 126 OK 100 100 100 100 3.3-4.1 2.1/5403=85, 5388/2.9=78...(12) QD1 ILE 124 - H LEU 126 far 0 92 0 - 5.0-7.0 QD2 LEU 59 - H LEU 126 far 0 97 0 - 7.8-10.1 Violated in 1 structures by 0.00 A. Peak 1428 from nnoeabs.peaks (8.84, 8.50, 116.08 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 14 + H SER 13 OK 99 100 100 99 2.3-2.5 4.6=96, 23/4.0=59...(4) H ASN 108 - H SER 13 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1429 from nnoeabs.peaks (8.77, 8.84, 126.92 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + H ALA 14 OK 100 100 100 100 2.4-2.7 25=99, 27/2.9=60...(6) Violated in 0 structures by 0.00 A. Peak 1430 from nnoeabs.peaks (8.45, 8.77, 119.55 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + H GLU 15 OK 100 100 100 100 2.8-3.1 28=91, 31/807=51...(7) Violated in 0 structures by 0.00 A. Peak 1431 from nnoeabs.peaks (7.99, 8.45, 118.13 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H THR 17 + H GLN 16 OK 100 100 100 100 2.3-2.8 34=100, 39/815=40...(13) H THR 19 - H GLN 16 far 0 73 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 1432 from nnoeabs.peaks (8.59, 7.99, 118.31 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 18 + H THR 17 OK 99 100 100 99 2.5-2.7 42=59, 44/820=47...(12) H ILE 34 - H THR 17 far 0 100 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 1433 from nnoeabs.peaks (8.02, 8.59, 122.52 ppm; 3.28 A): 2 out of 2 assignments used, quality = 0.99: * H THR 19 + H VAL 18 OK 98 100 100 98 2.8-3.0 46=76, 48/824=47...(8) H THR 17 + H VAL 18 OK 71 73 100 97 2.5-2.7 1432=60, 4.0/44=33...(12) Violated in 0 structures by 0.00 A. Peak 1434 from nnoeabs.peaks (8.28, 8.02, 113.87 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + H THR 19 OK 100 100 100 100 2.6-2.8 51=100, 5462/829=50...(8) H ILE 22 - H THR 19 far 0 73 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 1435 from nnoeabs.peaks (8.21, 8.28, 125.58 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.97: * H LEU 21 + H TRP 20 OK 97 100 100 97 2.5-2.8 55=58, 57/833=41...(12) Violated in 0 structures by 0.00 A. Peak 1436 from nnoeabs.peaks (8.30, 8.21, 116.61 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + H LEU 21 OK 99 100 100 99 2.4-2.7 65=78, 68/3.8=32...(13) H TRP 20 + H LEU 21 OK 71 73 100 96 2.5-2.8 1435=69, 4.0/57=33...(12) Violated in 0 structures by 0.00 A. Peak 1437 from nnoeabs.peaks (8.74, 8.30, 119.46 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + H ILE 22 OK 100 100 100 100 2.8-3.1 72=100, 74/2147=52...(11) Violated in 0 structures by 0.00 A. Peak 1438 from nnoeabs.peaks (8.09, 8.74, 120.32 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H THR 23 OK 100 100 100 100 2.7-2.8 79=100, 81/857=49...(10) Violated in 0 structures by 0.00 A. Peak 1439 from nnoeabs.peaks (7.82, 8.09, 119.66 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + H LEU 24 OK 100 100 100 100 2.6-2.6 83=99, 85/861=39...(14) Violated in 0 structures by 0.00 A. Peak 1440 from nnoeabs.peaks (7.25, 7.82, 105.62 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 26 + H GLY 25 OK 99 100 100 99 2.4-2.7 90=91, 93/6540=38...(11) HE ARG 57 - H GLY 25 far 0 93 0 - 4.5-7.5 QE PHE 40 - H GLY 25 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1441 from nnoeabs.peaks (6.76, 7.25, 109.76 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + H VAL 26 OK 100 100 100 100 1.8-2.2 93=100, 5497/2252=33...(14) Violated in 0 structures by 0.00 A. Peak 1442 from nnoeabs.peaks (8.50, 6.76, 120.67 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + H LEU 27 OK 100 100 100 100 4.3-4.5 98=100, 99/3.0=88...(8) Violated in 20 structures by 0.16 A. Peak 1443 from nnoeabs.peaks (8.61, 8.50, 124.97 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + H GLU 28 OK 100 100 100 100 4.4-4.5 105=82, 106/3.0=81...(6) Violated in 20 structures by 0.60 A. Peak 1444 from nnoeabs.peaks (7.41, 8.49, 119.53 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + H LYS 31 OK 100 100 100 100 1.8-2.7 118=100, 119/2.9=71...(12) Violated in 0 structures by 0.00 A. Peak 1445 from nnoeabs.peaks (8.10, 7.41, 116.61 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H LYS 32 OK 100 100 100 100 4.3-4.4 128=100, 129/2.9=89...(10) Violated in 3 structures by 0.00 A. Peak 1446 from nnoeabs.peaks (8.59, 8.10, 116.36 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 34 + H THR 33 OK 100 100 100 100 2.3-4.6 5535/2.9=89, 4.6=87...(4) Violated in 17 structures by 0.06 A. Peak 1447 from nnoeabs.peaks (8.09, 8.52, 118.38 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLU 38 OK 100 100 100 100 2.8-2.9 152=100, 153/3.0=52...(12) Violated in 0 structures by 0.00 A. Peak 1448 from nnoeabs.peaks (8.49, 8.09, 108.32 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.97: * H PHE 40 + H GLY 39 OK 97 100 100 97 2.3-2.5 158=86, 1449/1585=36...(7) H LEU 77 - HD22 ASN 79 far 0 44 0 - 5.4-6.9 H SER 13 - H GLY 39 far 0 96 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1449 from nnoeabs.peaks (8.54, 8.49, 123.07 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 41 + H PHE 40 OK 99 100 100 99 2.4-2.8 161=83, 163/937=31...(13) H GLU 38 - H PHE 40 far 0 81 0 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 1450 from nnoeabs.peaks (8.05, 8.54, 122.77 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + H LEU 41 OK 100 100 100 100 2.5-3.2 168=99, 1582/1449=43...(15) Violated in 0 structures by 0.00 A. Peak 1451 from nnoeabs.peaks (7.50, 8.05, 119.04 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 43 + H GLN 42 OK 100 100 100 100 2.6-3.0 175=100, 177/951=48...(16) H GLY 104 - H GLN 42 far 0 81 0 - 8.0-9.9 H LYS 109 - H GLN 42 far 0 85 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1452 from nnoeabs.peaks (7.95, 7.50, 118.06 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + H ALA 43 OK 100 100 100 100 2.5-3.0 183=100, 185/959=59...(12) H ASP 47 - H ALA 43 far 0 73 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 1453 from nnoeabs.peaks (7.78, 7.95, 112.45 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 45 + H SER 44 OK 99 100 100 99 2.3-2.7 186=74, 189/963=38...(13) H GLY 48 - H SER 44 far 0 89 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 1454 from nnoeabs.peaks (6.90, 7.78, 117.28 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 46 + H LEU 45 OK 100 100 100 100 2.0-2.6 190=100, 193/967=31...(14) QE TYR 102 - H LEU 45 far 0 63 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 1455 from nnoeabs.peaks (7.92, 6.90, 121.36 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 47 + H LYS 46 OK 100 100 100 100 2.8-3.1 197=100, 200/2939=51...(12) H SER 44 + H LYS 46 OK 68 73 100 93 3.7-4.3 1453/190=42, 3.6/6862=41...(8) Violated in 0 structures by 0.00 A. Peak 1456 from nnoeabs.peaks (7.77, 7.92, 110.25 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.98: * H GLY 48 + H ASP 47 OK 97 100 100 97 2.6-3.0 207=81, 209/983=36...(11) H LEU 45 + H ASP 47 OK 39 89 55 81 4.0-5.0 1454/197=43, 3.0/982=19...(8) Violated in 0 structures by 0.00 A. Peak 1457 from nnoeabs.peaks (8.25, 7.77, 103.67 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 49 + H GLY 48 OK 98 100 100 98 2.4-3.0 211=89, 6894/207=41...(8) Violated in 0 structures by 0.00 A. Peak 1458 from nnoeabs.peaks (8.85, 8.25, 122.68 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H VAL 49 OK 100 100 100 100 2.8-3.0 214=91, 218/992=64...(6) Violated in 0 structures by 0.00 A. Peak 1459 from nnoeabs.peaks (8.42, 8.85, 119.41 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + H VAL 50 OK 100 100 100 100 2.7-2.9 219=100, 4.3/997=57...(6) Violated in 0 structures by 0.00 A. Peak 1460 from nnoeabs.peaks (7.57, 8.42, 117.45 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + H LEU 51 OK 100 100 100 100 2.7-3.0 224=100, 226/3.9=41...(10) H ARG 57 - H LEU 51 far 0 78 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1461 from nnoeabs.peaks (8.54, 7.57, 116.46 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: * H ARG 53 + H CYS 52 OK 99 100 100 99 2.3-2.8 231=92, 4.4/1008=35...(11) H GLY 86 - H CYS 52 far 0 90 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1462 from nnoeabs.peaks (8.94, 8.54, 120.08 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H ARG 53 OK 100 100 100 100 2.6-2.9 235=87, 5616/1012=35...(13) Violated in 0 structures by 0.00 A. Peak 1463 from nnoeabs.peaks (8.12, 8.94, 121.12 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H LEU 54 OK 100 100 100 100 2.7-3.0 243=100, 245/1019=54...(15) Violated in 0 structures by 0.00 A. Peak 1464 from nnoeabs.peaks (7.62, 8.12, 118.27 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H LEU 55 OK 99 100 100 99 2.4-2.8 250=80, 252/1026=48...(13) H ARG 57 + H LEU 55 OK 51 63 95 86 4.0-4.4 4.6/250=32, 1637/3.0=27...(11) Violated in 0 structures by 0.00 A. Peak 1465 from nnoeabs.peaks (7.59, 7.62, 116.71 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: H GLU 56 + H GLU 56 OK 63 63 - 100 Reference assignment not found: H ARG 57 - H GLU 56 Peak 1466 from nnoeabs.peaks (7.72, 7.59, 117.24 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 58 + H ARG 57 OK 99 100 100 99 2.6-2.9 263=72, 265/1039=45...(12) Violated in 0 structures by 0.00 A. Peak 1467 from nnoeabs.peaks (8.67, 7.72, 117.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 59 + H LEU 58 OK 100 100 100 100 2.2-2.4 271=100, 275/1049=41...(11) H LEU 117 - H LEU 58 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1468 from nnoeabs.peaks (8.33, 10.09, 113.12 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + H GLY 61 OK 100 100 100 100 1.9-2.5 285=100, 7100/278=45...(8) H CYS 87 - H GLY 61 far 0 76 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1469 from nnoeabs.peaks (8.44, 8.33, 116.84 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: * H ILE 63 + H THR 62 OK 99 100 100 99 2.0-2.3 288=89, 290/1064=37...(10) Violated in 0 structures by 0.00 A. Peak 1470 from nnoeabs.peaks (9.24, 8.44, 121.79 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + H ILE 63 OK 100 100 100 100 4.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 1471 from nnoeabs.peaks (7.21, 9.24, 127.77 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + H GLU 64 OK 100 100 100 100 2.2-3.1 299=100, 300/2.9=54...(12) QD TYR 67 - H GLU 64 far 0 93 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 1472 from nnoeabs.peaks (7.96, 7.21, 119.71 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 66 + H LYS 65 OK 100 100 100 100 4.1-4.4 306/3.0=82, 305=62...(12) HE ARG 85 - H LYS 65 far 0 83 0 - 7.7-12.3 Violated in 20 structures by 0.33 A. Peak 1473 from nnoeabs.peaks (9.60, 7.96, 123.25 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + H VAL 66 OK 100 100 100 100 2.5-4.5 4.4=100 Violated in 10 structures by 0.02 A. Peak 1474 from nnoeabs.peaks (7.42, 9.10, 121.85 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.99: * H SER 72 + H ARG 71 OK 99 100 100 99 1.9-2.6 334=92, 4.3/1108=29...(12) H GLU 75 - H ARG 71 far 0 76 0 - 4.2-6.1 HD21 ASN 79 - H ARG 71 far 0 95 0 - 5.9-9.1 Violated in 0 structures by 0.00 A. Peak 1476 from nnoeabs.peaks (8.35, 9.17, 123.84 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H SER 74 + H GLU 73 OK 100 100 100 100 2.4-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 1477 from nnoeabs.peaks (7.40, 8.35, 111.98 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 75 + H SER 74 OK 99 100 100 99 2.3-2.8 352=93, 1643/3.6=41...(11) H SER 72 - H SER 74 far 8 76 10 - 4.4-5.5 HD21 ASN 79 - H SER 74 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1478 from nnoeabs.peaks (7.56, 7.40, 122.83 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + H GLU 75 OK 100 100 100 100 2.3-2.7 356=100, 358/1130=40...(15) Violated in 0 structures by 0.00 A. Peak 1479 from nnoeabs.peaks (8.51, 7.56, 117.77 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 77 + H CYS 76 OK 99 100 100 99 2.4-2.9 362=85, 364/1136=40...(10) H SER 13 - H SER 113 far 0 88 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1480 from nnoeabs.peaks (8.07, 8.51, 117.70 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + H LEU 77 OK 100 100 100 100 2.5-2.8 366=100, 370/1142=45...(11) Violated in 0 structures by 0.00 A. Peak 1481 from nnoeabs.peaks (7.84, 8.07, 113.93 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + H SER 78 OK 100 100 100 100 2.6-3.0 373=100, 376/1148=50...(9) H PHE 83 - H SER 78 far 0 99 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 1482 from nnoeabs.peaks (8.37, 7.84, 119.43 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + H ASN 79 OK 100 100 100 100 2.5-2.9 377=83, 380/1152=41...(12) H SER 74 - H ASN 79 far 0 63 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1483 from nnoeabs.peaks (9.06, 8.37, 119.47 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H ILE 80 OK 100 100 100 100 2.4-3.0 383=81, 390/1669=47...(13) Violated in 0 structures by 0.00 A. Peak 1484 from nnoeabs.peaks (8.45, 9.06, 117.40 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 82 + H ARG 81 OK 100 100 100 100 2.5-2.8 390=100, 1669/1483=50...(14) H LEU 51 - H ARG 81 far 0 73 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1485 from nnoeabs.peaks (7.84, 8.45, 124.13 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + H GLU 82 OK 100 100 100 100 2.3-2.8 398=100, 1486/1686=42...(14) H ASN 79 - H GLU 82 far 0 99 0 - 4.7-5.1 H GLY 88 - H GLU 82 far 0 93 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1486 from nnoeabs.peaks (8.49, 7.84, 121.12 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 84 + H PHE 83 OK 99 100 100 99 2.5-2.7 404=70, 1686/398=36...(16) H LEU 77 - H PHE 83 far 0 93 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1487 from nnoeabs.peaks (8.75, 8.49, 120.20 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H LEU 84 OK 100 100 100 100 2.4-2.6 411=100, 418/1689=49...(10) Violated in 0 structures by 0.00 A. Peak 1488 from nnoeabs.peaks (8.56, 8.75, 122.77 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 86 + H ARG 85 OK 100 100 100 100 2.4-2.9 418=100, 1689/411=44...(11) Violated in 0 structures by 0.00 A. Peak 1489 from nnoeabs.peaks (8.30, 8.56, 108.05 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + H GLY 86 OK 100 100 100 100 2.5-2.7 426=96, 428/3.0=57...(15) H THR 62 - H GLY 86 far 0 76 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1490 from nnoeabs.peaks (7.86, 8.30, 120.51 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + H CYS 87 OK 100 100 100 100 2.5-2.7 429=100, 430/3.0=58...(15) H PHE 83 - H CYS 87 far 0 93 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 1491 from nnoeabs.peaks (7.96, 7.86, 106.36 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 89 + H GLY 88 OK 100 100 100 100 2.6-2.6 433=93, 1711/430=42...(15) H ARG 92 - H GLY 88 far 0 100 0 - 4.3-4.7 HE ARG 85 - H GLY 88 far 0 71 0 - 6.2-8.4 Violated in 0 structures by 0.00 A. Peak 1492 from nnoeabs.peaks (7.72, 7.96, 121.48 ppm; 3.40 A): 2 out of 4 assignments used, quality = 0.99: * H SER 90 + H ALA 89 OK 97 100 100 97 2.3-2.5 438/1210=61, 436=56...(14) H LEU 91 + H ALA 89 OK 58 73 100 79 3.5-3.7 1494=32, 4.6/436=19...(13) H LEU 111 - H LEU 114 far 0 62 0 - 4.9-5.1 H ASN 118 - H LEU 114 far 0 80 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 1493 from nnoeabs.peaks (7.75, 7.72, 110.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H SER 90 + H SER 90 OK 73 73 - 100 Reference assignment not found: H LEU 91 - H SER 90 Peak 1494 from nnoeabs.peaks (7.96, 7.75, 120.20 ppm; 3.24 A): 2 out of 2 assignments used, quality = 0.99: * H ARG 92 + H LEU 91 OK 96 100 100 96 2.3-2.4 443=48, 4.2/1218=34...(13) H ALA 89 + H LEU 91 OK 75 100 100 75 3.5-3.7 1492=24, 1492/4.6=18...(13) Violated in 0 structures by 0.00 A. Peak 1495 from nnoeabs.peaks (7.09, 7.96, 116.66 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + H ARG 92 OK 100 100 100 100 2.6-2.6 450=100, 451/3.0=69...(21) HE ARG 92 - H ARG 92 far 0 92 0 - 5.3-6.9 QD PHE 83 - H ARG 92 far 0 78 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1496 from nnoeabs.peaks (8.54, 7.09, 119.22 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + H LEU 93 OK 100 100 100 100 4.4-4.5 458=97, 459/3.0=83...(8) H GLY 86 - H LEU 93 far 0 83 0 - 8.9-9.3 Violated in 20 structures by 0.42 A. Peak 1497 from nnoeabs.peaks (8.40, 8.54, 123.99 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + H GLU 94 OK 100 100 100 100 4.4-4.5 465=100, 466/3.0=89...(7) Violated in 20 structures by 0.25 A. Peak 1498 from nnoeabs.peaks (7.39, 8.40, 115.99 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + H THR 95 OK 100 100 100 100 4.3-4.4 471=100, 472/3.0=77...(5) Violated in 20 structures by 0.07 A. Peak 1499 from nnoeabs.peaks (9.21, 7.39, 117.52 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + H PHE 96 OK 100 100 100 100 4.4-4.4 4.4=99, 476/2.9=85...(6) H ALA 98 - H PHE 96 far 0 100 0 - 5.6-6.3 Violated in 3 structures by 0.00 A. Peak 1500 from nnoeabs.peaks (9.21, 9.21, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H ASP 97 + H ASP 97 OK 100 100 - 100 Reference assignment not found: H ALA 98 - H ASP 97 Peak 1501 from nnoeabs.peaks (8.79, 9.21, 128.57 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + H ALA 98 OK 100 100 100 100 2.6-2.9 486=100, 488/2.9=69...(10) Violated in 0 structures by 0.00 A. Peak 1502 from nnoeabs.peaks (8.22, 8.79, 113.48 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.98: * H ASP 100 + H ASN 99 OK 98 100 100 98 2.5-2.8 489=76, 491/1263=40...(10) Violated in 0 structures by 0.00 A. Peak 1503 from nnoeabs.peaks (6.97, 8.22, 121.30 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 101 + H ASP 100 OK 100 100 100 100 2.4-2.8 495=100, 6178/3.6=43...(12) HD22 ASN 12 - H MET 11 far 9 86 10 - 3.1-9.2 HD22 ASN 108 - H ASP 100 far 0 100 0 - 8.4-11.1 QE PHE 107 - H ASP 100 far 0 89 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1504 from nnoeabs.peaks (8.48, 6.97, 115.79 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + H LEU 101 OK 100 100 100 100 2.3-2.5 499=87, 501/1273=39...(15) Violated in 0 structures by 0.00 A. Peak 1505 from nnoeabs.peaks (7.89, 8.48, 119.10 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H TYR 102 OK 100 100 100 100 2.7-2.9 506=100, 509/1281=51...(12) Violated in 0 structures by 0.00 A. Peak 1506 from nnoeabs.peaks (7.47, 7.89, 110.72 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 104 + H GLN 103 OK 100 100 100 100 2.3-2.5 512=91, 4.4/1287=33...(11) H ALA 43 - H GLN 103 far 0 81 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1507 from nnoeabs.peaks (8.09, 7.47, 107.96 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLY 104 OK 100 100 100 100 2.4-3.2 520=100, 7765/1506=39...(5) Violated in 0 structures by 0.00 A. Peak 1508 from nnoeabs.peaks (8.63, 8.09, 117.34 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + H GLN 105 OK 100 100 100 100 1.9-2.7 523=100, 5850/2.9=68...(8) Violated in 0 structures by 0.00 A. Peak 1509 from nnoeabs.peaks (8.95, 8.63, 115.99 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.94: * H PHE 107 + H ASN 106 OK 94 100 100 94 2.9-3.7 531=84, 7809/5850=40...(5) Violated in 0 structures by 0.00 A. Peak 1510 from nnoeabs.peaks (8.84, 8.95, 121.79 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H PHE 107 OK 100 100 100 100 2.3-2.7 537=100, 7830/3.6=55...(6) Violated in 0 structures by 0.00 A. Peak 1511 from nnoeabs.peaks (7.48, 8.84, 116.35 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: * H LYS 109 + H ASN 108 OK 99 100 100 99 2.8-2.9 544=86, 546/1318=43...(7) H GLY 104 - H ASN 108 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1512 from nnoeabs.peaks (6.79, 7.48, 119.90 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H LYS 109 OK 100 100 100 100 2.4-2.6 550=92, 553/1325=37...(12) HE21 GLN 42 - H LYS 109 far 0 71 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 1513 from nnoeabs.peaks (7.70, 6.79, 121.06 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + H VAL 110 OK 100 100 100 100 2.4-2.7 560=85, 5877/1334=43...(13) Violated in 0 structures by 0.00 A. Peak 1514 from nnoeabs.peaks (8.03, 7.70, 118.61 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + H LEU 111 OK 100 100 100 100 2.6-3.0 565=100, 568/1340=61...(12) H GLN 42 - H LEU 111 far 0 85 0 - 7.0-8.4 H THR 116 - H LEU 111 far 0 92 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 1515 from nnoeabs.peaks (7.58, 8.03, 112.26 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * H SER 113 + H SER 112 OK 100 100 100 100 2.7-2.8 572=100, 575/3.9=39...(12) Violated in 0 structures by 0.00 A. Peak 1516 from nnoeabs.peaks (7.97, 7.58, 117.75 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + H SER 113 OK 100 100 100 100 2.5-2.7 576=95, 578/1350=39...(15) Violated in 0 structures by 0.00 A. Peak 1517 from nnoeabs.peaks (8.37, 7.97, 121.40 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + H LEU 114 OK 100 100 100 100 2.3-2.6 580=86, 582/1354=45...(12) Violated in 0 structures by 0.00 A. Peak 1518 from nnoeabs.peaks (8.02, 8.37, 121.97 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: * H THR 116 + H VAL 115 OK 99 100 100 99 2.7-2.9 587=87, 589/1361=48...(9) H SER 112 - H VAL 115 far 0 92 0 - 4.7-5.0 H THR 17 - H VAL 115 far 0 73 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 1519 from nnoeabs.peaks (8.66, 8.02, 118.37 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 117 + H THR 116 OK 100 100 100 100 2.4-2.8 592=100, 594/1366=50...(10) H VAL 120 - H THR 116 far 0 97 0 - 5.7-6.0 H ASN 12 - H THR 17 far 0 68 0 - 6.3-8.9 H LEU 117 - H THR 17 far 0 72 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1520 from nnoeabs.peaks (7.74, 8.66, 122.46 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 118 + H LEU 117 OK 100 100 100 100 2.7-2.9 4.7=58, 599/1371=52...(15) H LEU 91 - H LEU 117 far 0 97 0 - 9.0-9.5 H LEU 58 - H LEU 117 far 0 93 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1521 from nnoeabs.peaks (7.60, 7.74, 118.75 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + H ASN 118 OK 100 100 100 100 2.3-2.5 603=100, 606/1378=50...(11) H SER 113 - H ASN 118 far 0 87 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 1522 from nnoeabs.peaks (8.65, 7.60, 118.81 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + H LYS 119 OK 100 100 100 100 2.6-3.0 609=83, 611/1383=43...(17) H LEU 117 - H LYS 119 far 10 97 10 - 4.1-4.5 Violated in 0 structures by 0.00 A. Peak 1523 from nnoeabs.peaks (7.69, 8.65, 114.21 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + H VAL 120 OK 100 100 100 100 2.7-2.9 619=100, 5926/1395=49...(11) Violated in 0 structures by 0.00 A. Peak 1524 from nnoeabs.peaks (7.65, 7.69, 109.09 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + H THR 121 OK 100 100 100 100 2.3-2.5 624=100, 627/5308=41...(10) Violated in 0 structures by 0.00 A. Peak 1525 from nnoeabs.peaks (8.16, 7.65, 125.52 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H ALA 122 OK 100 100 100 100 2.6-2.9 628=99, 630/1402=65...(8) Violated in 0 structures by 0.00 A. Peak 1526 from nnoeabs.peaks (7.78, 8.16, 117.45 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + H ASP 123 OK 100 100 100 100 2.3-2.7 633=100, 634/3.0=53...(8) Violated in 0 structures by 0.00 A. Peak 1527 from nnoeabs.peaks (8.32, 7.78, 118.86 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + H ILE 124 OK 100 100 100 100 2.5-2.7 637=99, 5935/3.0=54...(12) Violated in 0 structures by 0.00 A. Peak 1528 from nnoeabs.peaks (7.72, 8.32, 111.80 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 126 + H GLY 125 OK 100 100 100 100 2.0-3.1 644=100, 646/3.0=28...(7) HE21 GLN 103 - H SER 74 far 0 58 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1533 from nnoeabs.peaks (7.99, 8.77, 119.55 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 17 + H GLU 15 OK 100 100 100 100 3.9-4.1 1539=100, 34/1430=80...(5) H THR 19 - H GLU 15 far 0 73 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 1534 from nnoeabs.peaks (4.02, 8.45, 118.13 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 16 + H GLN 16 OK 97 97 100 100 2.8-2.9 3.0=100 * HA ALA 14 + H GLN 16 OK 69 100 75 92 4.0-4.8 3.6/1430=49, 5951/34=44...(8) HD3 PRO 37 - H GLN 16 far 0 78 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 1536 from nnoeabs.peaks (4.21, 8.45, 118.13 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 13 + H GLN 16 OK 100 100 100 100 3.6-4.3 5944=100, 5949/34=53...(10) HA THR 17 + H GLN 16 OK 83 85 100 98 5.0-5.3 3.0/34=79, 3.5/1537=51...(8) Violated in 0 structures by 0.00 A. Peak 1537 from nnoeabs.peaks (8.59, 8.45, 118.13 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 18 + H GLN 16 OK 100 100 100 100 3.9-4.4 1432/34=80, 1545/3.6=72...(8) H ILE 34 - H GLN 16 far 0 100 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1538 from nnoeabs.peaks (3.85, 7.99, 118.31 ppm; 4.27 A): 2 out of 6 assignments used, quality = 0.99: * HA GLU 15 + H THR 17 OK 98 100 100 98 4.1-4.6 3.6/34=65, 1545/1432=59...(6) HA THR 116 + H THR 116 OK 53 53 100 100 2.8-2.9 3.0=100 HB2 SER 13 - H THR 17 poor 16 81 30 65 4.6-5.7 3.0/5949=54...(3) HB2 SER 13 - H THR 116 far 0 51 0 - 6.1-7.5 HA LYS 119 - H THR 116 far 0 58 0 - 7.0-7.6 HA THR 19 - H THR 17 far 0 99 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 1539 from nnoeabs.peaks (8.77, 7.99, 118.31 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 15 + H THR 17 OK 100 100 100 100 3.9-4.1 1533=94, 1430/34=78...(5) H THR 23 - H THR 17 far 0 71 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1540 from nnoeabs.peaks (4.02, 7.99, 118.31 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 14 + H THR 17 OK 100 100 100 100 3.0-3.5 5951=66, 5952/820=50...(13) HA GLN 16 + H THR 17 OK 97 97 100 100 3.5-3.5 3.6=100 HD3 PRO 37 - H THR 17 far 0 78 0 - 7.4-9.2 HA ALA 14 - H THR 116 far 0 72 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1541 from nnoeabs.peaks (4.21, 7.99, 118.31 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.85: HA THR 17 + H THR 17 OK 85 85 100 100 2.8-2.9 3.0=100 ! HA SER 13 - H THR 17 far 5 100 5 - 4.4-4.8 HA THR 17 - H THR 116 far 0 55 0 - 7.9-8.9 HA SER 13 - H THR 116 far 0 72 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 1543 from nnoeabs.peaks (4.03, 8.59, 122.52 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 16 + H VAL 18 OK 99 100 100 99 3.6-4.3 5960=75, 3.6/1432=69...(7) HA ALA 14 + H VAL 18 OK 96 97 100 100 3.7-5.0 5954=81, 5952/44=60...(9) HD3 PRO 37 - H VAL 18 far 0 97 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1545 from nnoeabs.peaks (3.85, 8.59, 122.52 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 15 + H VAL 18 OK 99 100 100 99 3.4-4.1 5956=85, 6319/825=61...(7) HA THR 19 - H VAL 18 far 0 99 0 - 5.3-5.5 HB2 SER 13 - H VAL 18 far 0 81 0 - 7.1-8.4 HA THR 33 - H VAL 18 far 0 97 0 - 9.0-11.9 Violated in 2 structures by 0.00 A. Peak 1546 from nnoeabs.peaks (4.02, 8.59, 122.52 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 14 + H VAL 18 OK 100 100 100 100 3.7-5.0 5954=84, 5952/44=62...(9) HA GLN 16 + H VAL 18 OK 96 97 100 99 3.6-4.3 5960=73, 3.6/1432=69...(7) HD3 PRO 37 - H VAL 18 far 0 78 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1548 from nnoeabs.peaks (4.23, 8.02, 113.87 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.92: HB THR 19 + H THR 19 OK 92 93 100 98 2.2-2.9 2010=79, 2.1/830=56...(8) ! HA THR 17 - H THR 19 far 0 100 0 - 5.0-5.3 HA ILE 22 - H THR 19 far 0 85 0 - 7.3-7.6 HA SER 13 - H THR 19 far 0 85 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1550 from nnoeabs.peaks (4.03, 8.02, 113.87 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.98: * HA GLN 16 + H THR 19 OK 98 100 100 98 3.5-4.1 5962/829=67, 6378/830=50...(6) HA ALA 14 - H THR 19 far 0 97 0 - 6.6-7.7 HD3 PRO 37 - H THR 19 far 0 97 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1551 from nnoeabs.peaks (3.85, 8.02, 113.87 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: HA THR 19 + H THR 19 OK 99 99 100 100 2.7-2.8 3.0=100 ! HA GLU 15 - H THR 19 far 0 100 0 - 4.5-5.1 HA THR 33 - H THR 19 far 0 97 0 - 7.6-10.9 HB2 SER 13 - H THR 19 far 0 81 0 - 9.5-10.5 HB THR 33 - H THR 19 far 0 96 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 1554 from nnoeabs.peaks (8.59, 8.28, 125.58 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 18 + H TRP 20 OK 98 100 100 98 3.6-3.8 46/51=77, 3.5/5966=62...(7) Violated in 0 structures by 0.00 A. Peak 1555 from nnoeabs.peaks (4.23, 8.28, 125.58 ppm; 3.38 A): 2 out of 4 assignments used, quality = 0.99: HB THR 19 + H TRP 20 OK 90 93 100 97 2.8-3.8 5462=68, 2.1/54=53...(9) * HA THR 17 + H TRP 20 OK 88 100 100 88 3.5-4.0 5966=37, 5967/833=31...(10) HA ILE 22 - H TRP 20 far 0 85 0 - 6.7-6.9 HA SER 13 - H TRP 20 far 0 85 0 - 8.8-9.4 Violated in 1 structures by 0.00 A. Peak 1556 from nnoeabs.peaks (4.03, 8.28, 125.58 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 16 + H TRP 20 OK 100 100 100 100 3.8-4.5 5964=85, 5962/5462=72...(6) HA ALA 14 - H TRP 20 far 0 97 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 1558 from nnoeabs.peaks (3.84, 8.21, 116.61 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.98: * HA THR 19 + H LEU 21 OK 98 100 100 98 4.1-4.5 3.6/1435=83, 1565/65=71...(4) HA GLU 15 - H LEU 21 far 0 99 0 - 8.0-8.7 HB3 SER 29 - H LEU 21 far 0 57 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 1560 from nnoeabs.peaks (3.48, 8.21, 116.61 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H LEU 21 OK 100 100 100 100 3.4-3.8 5973=87, 6359/2126=57...(9) HB2 SER 44 - H LEU 21 far 0 76 0 - 8.6-9.9 HB3 SER 44 - H LEU 21 far 0 87 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1561 from nnoeabs.peaks (4.23, 8.21, 116.61 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: * HA THR 17 + H LEU 21 OK 98 100 100 98 4.1-4.5 3.2/6346=56...(8) HA ILE 22 + H LEU 21 OK 69 85 85 95 5.0-5.3 3.0/65=76, 3.6/1569=53...(6) HB THR 19 + H LEU 21 OK 37 93 45 89 5.1-5.8 5462/1435=63...(4) HA VAL 26 - H LEU 21 far 0 93 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1562 from nnoeabs.peaks (8.74, 8.21, 116.61 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 23 + H LEU 21 OK 100 100 100 100 4.5-4.8 1569=100, 72/65=85...(5) H GLU 15 - H LEU 21 far 0 71 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1563 from nnoeabs.peaks (4.60, 8.30, 119.46 ppm; 5.58 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H ILE 22 OK 100 100 100 100 4.1-4.8 3.6/65=91, 1570/72=83...(6) Violated in 0 structures by 0.00 A. Peak 1564 from nnoeabs.peaks (8.28, 8.30, 119.46 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H ILE 22 + H ILE 22 OK 73 73 - 100 Reference assignment not found: H TRP 20 - H ILE 22 Peak 1565 from nnoeabs.peaks (3.84, 8.30, 119.46 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 19 + H ILE 22 OK 99 100 100 99 3.3-3.6 5982/2147=58, 5980=54...(10) HB3 SER 29 - H ILE 22 far 0 57 0 - 6.3-7.5 HA GLU 15 - H ILE 22 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1566 from nnoeabs.peaks (3.48, 8.30, 119.46 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + H ILE 22 OK 100 100 100 100 4.1-4.9 1560/65=71, 6440/854=64...(9) HB2 SER 44 - H ILE 22 far 0 76 0 - 8.4-9.8 HB3 SER 44 - H ILE 22 far 0 87 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1567 from nnoeabs.peaks (8.09, 8.30, 119.46 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + H ILE 22 OK 100 100 100 100 3.8-4.1 1573=100, 1438/72=82...(10) Violated in 0 structures by 0.00 A. Peak 1569 from nnoeabs.peaks (8.21, 8.74, 120.32 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 21 + H THR 23 OK 99 100 100 99 4.5-4.8 65/72=75, 1562=75...(5) Violated in 15 structures by 0.06 A. Peak 1570 from nnoeabs.peaks (4.60, 8.74, 120.32 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.99: * HA TRP 20 + H THR 23 OK 99 100 100 99 3.9-4.3 5987/857=65, 8199/858=59...(6) Violated in 0 structures by 0.00 A. Peak 1571 from nnoeabs.peaks (3.84, 8.74, 120.32 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 19 + H THR 23 OK 99 100 100 99 3.8-4.8 5982/74=65, 1565/72=62...(8) HB3 SER 29 - H THR 23 far 0 57 0 - 6.4-7.7 Violated in 3 structures by 0.02 A. Peak 1572 from nnoeabs.peaks (4.21, 8.09, 119.66 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + H LEU 24 OK 100 100 100 100 4.0-4.4 3.6/1438=81...(10) HA VAL 26 - H LEU 24 far 0 100 0 - 6.8-7.1 HA THR 17 - H LEU 24 far 0 85 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1573 from nnoeabs.peaks (8.30, 8.09, 119.66 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + H LEU 24 OK 100 100 100 100 3.8-4.1 1567=73, 72/1438=71...(10) H TRP 20 - H LEU 24 far 0 73 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 1574 from nnoeabs.peaks (3.38, 8.09, 119.66 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 21 + H LEU 24 OK 99 100 100 99 3.4-3.6 5990=69, 5991/861=54...(10) HA VAL 50 - H LEU 24 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1575 from nnoeabs.peaks (4.60, 8.09, 119.66 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + H LEU 24 OK 100 100 100 100 4.2-4.6 5987/81=94, 1570/1438=90...(5) Violated in 0 structures by 0.00 A. Peak 1577 from nnoeabs.peaks (4.14, 8.09, 108.32 ppm; 5.29 A): 2 out of 5 assignments used, quality = 1.00: * HA PRO 37 + H GLY 39 OK 100 100 100 100 3.6-4.2 5996=100, 3.6/152=93...(7) HB3 SER 78 + HD22 ASN 79 OK 40 51 90 87 4.7-6.4 4.5/1154=71...(3) HA SER 78 - HD22 ASN 79 far 0 37 0 - 6.3-7.1 HB3 SER 72 - HD22 ASN 79 far 0 62 0 - 7.1-10.9 HA ASN 108 - H GLY 39 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1579 from nnoeabs.peaks (3.76, 8.49, 123.07 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + H PHE 40 OK 100 100 100 100 4.2-5.0 6003=100, 153/1448=69...(8) HD2 PRO 30 - H PHE 40 far 0 99 0 - 8.9-11.5 HB3 SER 35 - H PHE 40 far 0 100 0 - 9.0-10.6 Violated in 20 structures by 0.38 A. Peak 1581 from nnoeabs.peaks (4.14, 8.49, 123.07 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + H PHE 40 OK 100 100 100 100 2.8-3.1 5997=98, 5998/937=54...(14) Violated in 0 structures by 0.00 A. Peak 1582 from nnoeabs.peaks (8.05, 8.49, 123.07 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.94: * H GLN 42 + H PHE 40 OK 94 100 95 99 3.8-5.1 1450/1449=71...(9) Violated in 12 structures by 0.16 A. Peak 1583 from nnoeabs.peaks (3.60, 8.54, 122.77 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + H LEU 41 OK 100 100 100 100 4.0-5.0 3.6/1449=80, 1.8/1584=74...(9) HA LEU 111 - H LEU 41 far 0 100 0 - 7.7-8.5 Violated in 14 structures by 0.14 A. Peak 1584 from nnoeabs.peaks (3.81, 8.54, 122.77 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + H LEU 41 OK 100 100 100 100 4.2-5.1 3.6/1449=84, 1.8/1583=83...(6) Violated in 12 structures by 0.16 A. Peak 1585 from nnoeabs.peaks (8.09, 8.54, 122.77 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.98: * H GLY 39 + H LEU 41 OK 98 100 100 98 3.8-4.2 1448/1449=75...(7) Violated in 15 structures by 0.07 A. Peak 1586 from nnoeabs.peaks (3.76, 8.54, 122.77 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + H LEU 41 OK 100 100 100 100 3.7-4.3 6003/1449=64...(13) HD2 PRO 30 - H LEU 41 far 0 99 0 - 8.5-10.6 HB3 SER 13 - H LEU 41 far 0 99 0 - 9.9-12.5 Violated in 6 structures by 0.03 A. Peak 1587 from nnoeabs.peaks (4.14, 8.54, 122.77 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + H LEU 41 OK 100 100 100 100 3.3-4.6 1581/1449=71...(10) Violated in 1 structures by 0.01 A. Peak 1588 from nnoeabs.peaks (7.50, 8.54, 122.77 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H LEU 41 OK 100 100 100 100 3.8-4.7 1596=100, 175/1450=84...(8) Violated in 0 structures by 0.00 A. Peak 1589 from nnoeabs.peaks (4.34, 8.05, 119.04 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H GLN 42 OK 100 100 100 100 4.2-5.3 6017=92, 3.6/1450=89...(7) HB THR 17 - H GLN 42 far 0 97 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 1591 from nnoeabs.peaks (3.60, 8.05, 119.04 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + H GLN 42 OK 100 100 100 100 3.3-5.1 6011=93, 1.8/1592=70...(10) HA LEU 111 - H GLN 42 far 0 100 0 - 6.9-7.8 Violated in 5 structures by 0.10 A. Peak 1592 from nnoeabs.peaks (3.81, 8.05, 119.04 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 39 + H GLN 42 OK 99 100 100 99 3.4-5.5 1.8/1591=86, 3.6/1582=66...(5) Violated in 15 structures by 0.27 A. Peak 1593 from nnoeabs.peaks (3.76, 8.05, 119.04 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 38 + H GLN 42 OK 100 100 100 100 4.2-5.0 6009=86, 1586/1450=60...(12) Violated in 13 structures by 0.12 A. Peak 1595 from nnoeabs.peaks (3.64, 7.50, 118.06 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 41 + H ALA 43 OK 99 100 100 99 3.9-4.8 3.6/175=75, 1603/183=71...(7) HA LYS 46 - H ALA 43 far 0 99 0 - 6.4-7.1 Violated in 3 structures by 0.02 A. Peak 1596 from nnoeabs.peaks (8.54, 7.50, 118.06 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + H ALA 43 OK 100 100 100 100 3.8-4.7 1588=81, 1450/175=77...(8) H GLU 38 - H ALA 43 far 0 81 0 - 8.0-8.7 Violated in 1 structures by 0.01 A. Peak 1597 from nnoeabs.peaks (4.34, 7.50, 118.06 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + H ALA 43 OK 100 100 100 100 3.4-4.0 6018=100, 6020/959=81...(6) HB THR 17 - H ALA 43 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1598 from nnoeabs.peaks (3.60, 7.50, 118.06 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.95: * HA2 GLY 39 + H ALA 43 OK 95 100 95 100 4.0-6.0 6016=71, 1.8/1599=68...(7) HA LEU 111 - H ALA 43 far 0 100 0 - 9.5-10.4 HA2 GLY 48 - H ALA 43 far 0 78 0 - 10.0-11.6 Violated in 9 structures by 0.24 A. Peak 1599 from nnoeabs.peaks (3.81, 7.50, 118.06 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 39 + H ALA 43 OK 99 100 100 99 4.2-5.8 1.8/1598=89, 1592/175=69...(5) Violated in 14 structures by 0.22 A. Peak 1600 from nnoeabs.peaks (7.78, 7.50, 118.06 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + H ALA 43 OK 100 100 100 100 3.6-4.3 1453/183=80, 6838/2.9=72...(9) H GLY 48 - H ALA 43 far 0 89 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 1601 from nnoeabs.peaks (3.21, 7.95, 112.45 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H SER 44 OK 100 100 100 100 4.0-5.0 3.6/183=84, 3.0/1602=80...(10) Violated in 1 structures by 0.00 A. Peak 1602 from nnoeabs.peaks (8.05, 7.95, 112.45 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 42 + H SER 44 OK 99 100 100 99 4.1-4.7 175/183=69, 6817/185=57...(12) Violated in 19 structures by 0.23 A. Peak 1603 from nnoeabs.peaks (3.64, 7.95, 112.45 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + H SER 44 OK 100 100 100 100 3.3-3.7 6023=69, 6026/963=51...(13) HA LYS 46 - H SER 44 far 0 99 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 1604 from nnoeabs.peaks (4.34, 7.95, 112.45 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 40 + H SER 44 OK 99 100 100 99 4.2-5.0 6020/185=91, 6018/183=81...(4) HB THR 17 - H SER 44 far 0 97 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1605 from nnoeabs.peaks (3.92, 7.78, 117.28 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + H LEU 45 OK 100 100 100 100 3.7-4.8 6035=100, 2.1/6838=89...(9) Violated in 0 structures by 0.00 A. Peak 1607 from nnoeabs.peaks (3.21, 7.78, 117.28 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + H LEU 45 OK 100 100 100 100 3.1-3.7 6030=79, 6032/4.0=69...(9) Violated in 0 structures by 0.00 A. Peak 1608 from nnoeabs.peaks (3.64, 7.78, 117.28 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.99: * HA LEU 41 + H LEU 45 OK 98 100 100 98 3.7-4.8 1603/1453=59...(8) HA LYS 46 + H LEU 45 OK 54 99 55 99 4.6-5.2 2.9/190=81, 7702/6837=42...(11) HA ILE 80 - H LEU 45 far 0 99 0 - 9.0-10.0 Violated in 1 structures by 0.00 A. Peak 1609 from nnoeabs.peaks (8.42, 8.25, 122.68 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 51 + H VAL 49 OK 99 100 100 99 3.7-4.1 1612=89, 219/1458=71...(6) H GLU 82 - H VAL 49 far 0 73 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1612 from nnoeabs.peaks (8.25, 8.42, 117.45 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 49 + H LEU 51 OK 100 100 100 100 3.7-4.1 1609=100, 1458/219=75...(6) Violated in 0 structures by 0.00 A. Peak 1613 from nnoeabs.peaks (8.54, 8.42, 117.45 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + H LEU 51 OK 100 100 100 100 3.8-4.5 1619=100, 1461/224=72...(5) Violated in 0 structures by 0.00 A. Peak 1614 from nnoeabs.peaks (3.39, 7.57, 116.46 ppm; 5.53 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H CYS 52 OK 100 100 100 100 3.9-5.0 3.6/224=87, 1620/1461=84...(5) HA2 GLY 86 - H CYS 52 far 0 85 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1616 from nnoeabs.peaks (3.26, 7.57, 116.46 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: * HA VAL 49 + H CYS 52 OK 99 100 100 99 3.5-3.9 6037=77, 6041/1008=47...(9) Violated in 0 structures by 0.00 A. Peak 1617 from nnoeabs.peaks (8.94, 7.57, 116.46 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 54 + H CYS 52 OK 99 100 100 99 3.8-4.5 1462/1461=78...(7) Violated in 0 structures by 0.00 A. Peak 1619 from nnoeabs.peaks (8.42, 8.54, 120.08 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + H ARG 53 OK 100 100 100 100 3.8-4.5 1613=99, 224/1461=72...(5) H ILE 63 - H ARG 53 far 0 92 0 - 8.4-9.5 H GLU 82 - H ARG 53 far 0 73 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1620 from nnoeabs.peaks (3.39, 8.54, 120.08 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 50 + H ARG 53 OK 100 100 100 100 3.0-3.8 6044=83, 6047/1012=55...(15) HA LEU 21 - H ARG 53 far 0 99 0 - 9.1-9.8 HA2 GLY 86 - H ARG 53 far 0 85 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1621 from nnoeabs.peaks (3.26, 8.54, 120.08 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + H ARG 53 OK 100 100 100 100 3.9-4.8 6042=98, 3030/8407=79...(8) Violated in 0 structures by 0.00 A. Peak 1622 from nnoeabs.peaks (8.12, 8.54, 120.08 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + H ARG 53 OK 100 100 100 100 4.1-4.6 1629=100, 243/1462=90...(8) HD22 ASN 79 - H ARG 53 far 0 93 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 1623 from nnoeabs.peaks (4.22, 8.94, 121.12 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 26 + H LEU 54 OK 100 100 100 100 5.0-5.6 3.2/8231=72, 3.0/8389=68...(9) * HA CYS 52 + H LEU 54 OK 99 100 100 99 4.1-4.9 3.6/1462=85, 1630/243=74...(5) HA3 GLY 48 - H LEU 54 far 0 68 0 - 7.7-9.4 HA VAL 66 - H LEU 54 far 0 99 0 - 8.0-11.4 HA ILE 22 - H LEU 54 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1624 from nnoeabs.peaks (7.57, 8.94, 121.12 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: * H CYS 52 + H LEU 54 OK 100 100 100 100 3.8-4.5 1617=100, 1461/1462=81...(7) H ARG 57 + H LEU 54 OK 77 78 100 99 4.6-5.0 1639/3.0=59...(8) HE3 TRP 20 - H LEU 54 far 0 78 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1625 from nnoeabs.peaks (3.56, 8.94, 121.12 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H LEU 54 OK 100 100 100 100 3.6-4.1 6051=74, 8425/1023=51...(11) HA2 GLY 48 - H LEU 54 far 0 78 0 - 7.8-9.6 HB2 ASP 47 - H LEU 54 far 0 85 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 1626 from nnoeabs.peaks (3.39, 8.94, 121.12 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + H LEU 54 OK 100 100 100 100 3.5-4.0 6049=86, 1620/1462=70...(11) HA LEU 21 - H LEU 54 far 0 99 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1627 from nnoeabs.peaks (7.62, 8.94, 121.12 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H LEU 54 OK 99 100 100 99 3.8-4.2 250/243=72, 1635/3.6=64...(9) H ARG 57 + H LEU 54 OK 60 63 100 95 4.6-5.0 1639/3.0=45, 4.6/1634=40...(9) Violated in 0 structures by 0.00 A. Peak 1628 from nnoeabs.peaks (3.89, 8.12, 118.27 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 53 + H LEU 55 OK 100 100 100 100 4.2-4.9 3.6/243=86, 6064=80...(6) HB THR 62 - H LEU 55 far 0 65 0 - 7.5-8.3 HB3 ASN 79 - H LEU 55 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1629 from nnoeabs.peaks (8.54, 8.12, 118.27 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + H LEU 55 OK 100 100 100 100 4.1-4.6 1462/243=77, 1622=68...(8) H GLY 86 - H LEU 55 far 0 90 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1630 from nnoeabs.peaks (4.22, 8.12, 118.27 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.98: * HA CYS 52 + H LEU 55 OK 98 100 100 98 3.4-3.9 6058=59, 6059/1026=50...(7) HA VAL 26 - H LEU 55 far 0 100 0 - 7.7-8.1 HA3 GLY 48 - H LEU 55 far 0 68 0 - 8.6-10.4 HA VAL 66 - H LEU 55 far 0 99 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1631 from nnoeabs.peaks (3.56, 8.12, 118.27 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 51 + H LEU 55 OK 99 100 100 99 4.2-4.8 1625/243=60, 6056=60...(8) HA ASN 118 - H LEU 55 far 0 97 0 - 8.7-10.1 HA2 GLY 48 - H LEU 55 far 0 78 0 - 8.8-10.3 HD2 PRO 60 - H LEU 55 far 0 97 0 - 9.3-10.1 Violated in 16 structures by 0.16 A. Peak 1632 from nnoeabs.peaks (7.59, 8.12, 118.27 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: * H ARG 57 + H LEU 55 OK 98 100 100 98 4.0-4.4 1637/3.0=52, 1639/3.6=45...(11) H GLU 56 + H LEU 55 OK 62 63 100 99 2.4-2.8 250=63, 4.2/1026=48...(13) H CYS 52 - H LEU 55 far 0 78 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 1634 from nnoeabs.peaks (8.94, 7.62, 116.71 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + H GLU 56 OK 100 100 100 100 3.8-4.2 243/250=87, 3.6/1635=80...(9) Violated in 0 structures by 0.00 A. Peak 1635 from nnoeabs.peaks (3.89, 7.62, 116.71 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 53 + H GLU 56 OK 99 100 100 99 3.1-3.6 6065=63, 6069/3.7=54...(13) HB THR 62 - H GLU 56 far 0 65 0 - 5.9-6.9 HB3 ASN 79 - H GLU 56 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1637 from nnoeabs.peaks (4.06, 7.59, 117.24 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: * HA LEU 55 + H ARG 57 OK 97 100 100 97 4.0-4.5 8573/1466=58, 6077=47...(9) Violated in 10 structures by 0.07 A. Peak 1638 from nnoeabs.peaks (8.12, 7.59, 117.24 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H ARG 57 OK 100 100 100 100 4.0-4.4 3.0/1637=84, 3.6/1639=75...(11) Violated in 0 structures by 0.00 A. Peak 1639 from nnoeabs.peaks (3.75, 7.59, 117.24 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 54 + H ARG 57 OK 100 100 100 100 3.3-3.9 6073/1039=60, 6072=58...(11) HA CYS 87 - H ARG 57 far 0 97 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1640 from nnoeabs.peaks (3.89, 7.59, 117.24 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.99: * HA ARG 53 + H ARG 57 OK 99 100 100 99 3.7-4.5 6505/7032=54, 6070=54...(11) HB THR 62 - H ARG 57 far 0 65 0 - 7.5-8.1 HA2 GLY 2 - H ARG 57 far 0 90 0 - 7.9-34.8 HA3 GLY 2 - H ARG 57 far 0 90 0 - 8.9-34.2 Violated in 0 structures by 0.00 A. Peak 1643 from nnoeabs.peaks (3.74, 7.40, 122.83 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.95: * HA GLU 73 + H GLU 75 OK 95 100 100 95 3.6-4.1 3.6/1477=66, 1648/356=63...(5) Violated in 0 structures by 0.00 A. Peak 1645 from nnoeabs.peaks (8.51, 7.40, 122.83 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + H GLU 75 OK 100 100 100 100 3.7-4.5 1479/356=83, 1652/3.6=71...(7) Violated in 0 structures by 0.00 A. Peak 1646 from nnoeabs.peaks (3.95, 7.56, 117.77 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: * HA SER 74 + H CYS 76 OK 98 100 100 98 3.9-5.0 3.6/356=65, 1652/1479=53...(10) Violated in 17 structures by 0.37 A. Peak 1647 from nnoeabs.peaks (8.35, 7.56, 117.77 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: * H SER 74 + H CYS 76 OK 99 100 100 99 3.9-4.7 2.9/1646=71, 1477/356=71...(9) H VAL 115 + H SER 113 OK 66 66 100 99 3.8-4.2 1769=62, 580/576=54...(11) H ILE 80 - H CYS 76 far 0 63 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1648 from nnoeabs.peaks (3.74, 7.56, 117.77 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.98: * HA GLU 73 + H CYS 76 OK 98 100 100 98 2.9-4.0 6079=68, 1643/356=50...(7) HB3 SER 13 - H SER 113 far 0 68 0 - 7.5-9.0 HA GLU 38 - H SER 113 far 0 80 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1649 from nnoeabs.peaks (8.07, 7.56, 117.77 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: * H SER 78 + H CYS 76 OK 99 100 100 99 3.7-4.1 1656=70, 366/1479=63...(9) Violated in 0 structures by 0.00 A. Peak 1651 from nnoeabs.peaks (7.40, 8.51, 117.70 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + H LEU 77 OK 100 100 100 100 3.7-4.5 1645=100, 356/1479=86...(7) HD21 ASN 79 + H LEU 77 OK 62 97 85 75 4.7-7.8 1153/1661=55...(4) H SER 72 - H LEU 77 far 0 76 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 1652 from nnoeabs.peaks (3.95, 8.51, 117.70 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + H LEU 77 OK 100 100 100 100 3.2-4.2 6086=67, 7298/1144=58...(9) Violated in 0 structures by 0.00 A. Peak 1653 from nnoeabs.peaks (3.74, 8.51, 117.70 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + H LEU 77 OK 100 100 100 100 3.4-5.4 6084=88, 1648/1479=70...(9) Violated in 1 structures by 0.03 A. Peak 1655 from nnoeabs.peaks (4.36, 8.07, 113.93 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + H SER 78 OK 100 100 100 100 4.0-4.3 3.6/366=71, 1662/373=70...(5) Violated in 0 structures by 0.00 A. Peak 1656 from nnoeabs.peaks (7.56, 8.07, 113.93 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + H SER 78 OK 100 100 100 100 3.7-4.1 1649=100, 1479/366=76...(9) H CYS 52 - H SER 78 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1657 from nnoeabs.peaks (3.58, 8.07, 113.93 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H SER 78 OK 100 100 100 100 3.4-4.0 6093=91, 6096/1148=58...(11) HA2 GLY 48 - H SER 78 far 0 100 0 - 5.7-7.6 HD2 PRO 70 - H SER 78 far 0 68 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1658 from nnoeabs.peaks (3.95, 8.07, 113.93 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + H SER 78 OK 100 100 100 100 3.8-4.5 6091=61, 1652/366=60...(10) Violated in 4 structures by 0.01 A. Peak 1659 from nnoeabs.peaks (8.37, 8.07, 113.93 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + H SER 78 OK 100 100 100 100 3.8-4.4 1666=84, 1482/373=77...(6) H SER 74 - H SER 78 far 0 63 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 1661 from nnoeabs.peaks (8.51, 7.84, 119.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 77 + H ASN 79 OK 98 100 100 98 4.3-4.9 366/373=79, 3.6/1662=74...(5) H LEU 84 - H ASN 79 far 0 93 0 - 8.2-8.6 Violated in 2 structures by 0.01 A. Peak 1662 from nnoeabs.peaks (4.36, 7.84, 119.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: * HA CYS 76 + H ASN 79 OK 96 100 100 96 3.4-4.1 6100=57, 1655/373=41...(8) Violated in 10 structures by 0.06 A. Peak 1663 from nnoeabs.peaks (3.58, 7.84, 119.43 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 75 + H ASN 79 OK 99 100 100 99 4.2-5.0 1657/373=56, 6094/375=56...(8) HA2 GLY 48 + H ASN 79 OK 70 100 80 87 3.9-5.9 6882/1151=48...(7) HD2 PRO 70 - H ASN 79 far 0 68 0 - 6.9-8.2 HA LEU 51 - H ASN 79 far 0 71 0 - 9.1-10.2 Violated in 2 structures by 0.01 A. Peak 1664 from nnoeabs.peaks (9.06, 7.84, 119.43 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + H ASN 79 OK 100 100 100 100 4.0-4.5 1483/1482=77...(9) Violated in 0 structures by 0.00 A. Peak 1665 from nnoeabs.peaks (4.17, 8.37, 119.47 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: * HA SER 78 + H ILE 80 OK 99 100 100 99 3.9-4.7 3.6/1482=82, 2.9/1659=73...(7) HA PHE 83 - H ILE 80 far 0 83 0 - 7.2-7.9 HA PRO 68 - H ILE 80 far 0 85 0 - 9.5-10.9 HB3 SER 72 - H ILE 80 far 0 60 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1666 from nnoeabs.peaks (8.07, 8.37, 119.47 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + H ILE 80 OK 100 100 100 100 3.8-4.4 1659=100, 373/1482=83...(6) Violated in 0 structures by 0.00 A. Peak 1667 from nnoeabs.peaks (3.84, 8.37, 119.47 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 77 + H ILE 80 OK 99 100 100 99 3.2-3.7 6107=59, 7411/4097=53...(9) Violated in 0 structures by 0.00 A. Peak 1668 from nnoeabs.peaks (4.36, 8.37, 119.47 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + H ILE 80 OK 100 100 100 100 4.5-5.4 6105=100, 1662/1482=97...(6) Violated in 0 structures by 0.00 A. Peak 1669 from nnoeabs.peaks (8.45, 8.37, 119.47 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.95: * H GLU 82 + H ILE 80 OK 95 100 100 95 3.8-4.4 1676=56, 390/1483=50...(8) H LEU 51 - H ILE 80 far 0 73 0 - 6.5-7.4 Violated in 19 structures by 0.27 A. Peak 1670 from nnoeabs.peaks (4.55, 9.06, 117.40 ppm; 5.26 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 79 + H ARG 81 OK 99 100 100 99 3.9-4.8 3.5/1483=85, 6119/390=77...(5) HA GLU 82 + H ARG 81 OK 98 100 100 98 5.1-5.4 2.9/390=93, 3.6/1681=67 HA ASN 99 - H ARG 81 far 0 97 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 1673 from nnoeabs.peaks (3.84, 9.06, 117.40 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + H ARG 81 OK 100 100 100 100 3.8-4.6 6110=84, 1667/1483=75...(8) Violated in 0 structures by 0.00 A. Peak 1676 from nnoeabs.peaks (8.37, 8.45, 124.13 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + H GLU 82 OK 100 100 100 100 3.8-4.4 1669=100, 1483/390=70...(9) Violated in 0 structures by 0.00 A. Peak 1677 from nnoeabs.peaks (4.55, 8.45, 124.13 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 82 + H GLU 82 OK 100 100 100 100 2.8-2.9 2.9=100 * HA ASN 79 + H GLU 82 OK 94 100 100 94 3.3-3.9 6119=55, 3.5/1669=42...(11) Violated in 0 structures by 0.00 A. Peak 1678 from nnoeabs.peaks (4.17, 8.45, 124.13 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 78 + H GLU 82 OK 97 100 100 97 4.0-4.9 6114/4.3=65, 7437/390=59...(7) HA PHE 83 + H GLU 82 OK 81 83 100 98 5.0-5.4 3.0/398=84, 3.6/1686=66...(6) Violated in 0 structures by 0.00 A. Peak 1681 from nnoeabs.peaks (9.06, 7.84, 121.12 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 81 + H PHE 83 OK 99 100 100 99 3.9-4.5 390/398=81, 3.6/1682=72...(8) Violated in 0 structures by 0.00 A. Peak 1682 from nnoeabs.peaks (3.64, 7.84, 121.12 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + H PHE 83 OK 100 100 100 100 3.2-3.6 6127/1178=61, 6126=57...(12) Violated in 0 structures by 0.00 A. Peak 1683 from nnoeabs.peaks (4.55, 7.84, 121.12 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 82 + H PHE 83 OK 100 100 100 100 3.5-3.6 3.6=100 * HA ASN 79 + H PHE 83 OK 98 100 100 98 4.0-5.1 6119/398=57, 6124=46...(11) HA THR 95 - H PHE 83 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1684 from nnoeabs.peaks (8.75, 7.84, 121.12 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H PHE 83 OK 100 100 100 100 4.0-4.6 411/1486=86, 1692/3.6=76...(9) Violated in 0 structures by 0.00 A. Peak 1685 from nnoeabs.peaks (4.54, 8.49, 120.20 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H LEU 84 OK 100 100 100 100 3.8-4.2 3.6/1486=90, 2.9/1686=87...(5) HA ASN 79 - H LEU 84 far 0 100 0 - 6.6-7.3 HA THR 95 - H LEU 84 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 1686 from nnoeabs.peaks (8.45, 8.49, 120.20 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.97: * H GLU 82 + H LEU 84 OK 97 100 100 97 3.8-4.1 398/1486=65, 3.6/1687=53...(7) H LEU 51 - H LEU 84 far 0 73 0 - 9.0-9.9 H ILE 63 - H LEU 84 far 0 98 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1687 from nnoeabs.peaks (3.99, 8.49, 120.20 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + H LEU 84 OK 100 100 100 100 3.2-3.8 6133=98, 7433/1189=61...(12) Violated in 0 structures by 0.00 A. Peak 1688 from nnoeabs.peaks (3.64, 8.49, 120.20 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + H LEU 84 OK 100 100 100 100 4.4-5.1 6131=100, 1682/1486=76...(7) Violated in 1 structures by 0.00 A. Peak 1689 from nnoeabs.peaks (8.56, 8.49, 120.20 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 86 + H LEU 84 OK 98 100 100 98 3.5-4.0 1696=80, 418/411=53...(7) H ARG 53 - H LEU 84 far 0 90 0 - 9.4-10.1 Violated in 1 structures by 0.00 A. Peak 1691 from nnoeabs.peaks (7.84, 8.75, 122.77 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 83 + H ARG 85 OK 100 100 100 100 4.0-4.6 1684=93, 1486/411=84...(9) H GLY 88 + H ARG 85 OK 92 93 100 99 4.7-5.0 1708/3.0=81, 1709/3.6=63...(5) H ASN 79 - H ARG 85 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1692 from nnoeabs.peaks (4.54, 8.75, 122.77 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H ARG 85 OK 100 100 100 100 3.2-3.7 6140=95, 1698/418=47...(8) HA THR 95 - H ARG 85 far 0 100 0 - 7.2-8.1 HA ASN 79 - H ARG 85 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 1693 from nnoeabs.peaks (3.99, 8.75, 122.77 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 81 + H ARG 85 OK 100 100 100 100 3.8-4.6 6138=92, 1687/411=65...(9) HA THR 62 - H ARG 85 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1694 from nnoeabs.peaks (8.30, 8.75, 122.77 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + H ARG 85 OK 100 100 100 100 4.1-4.6 1701=100, 1489/418=81...(9) Violated in 0 structures by 0.00 A. Peak 1695 from nnoeabs.peaks (3.50, 8.56, 108.05 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H GLY 86 OK 100 100 100 100 4.0-4.4 2.9/1689=80, 3.6/418=76...(8) HB2 PHE 83 + H GLY 86 OK 20 90 25 90 5.6-6.1 3.0/1697=67, 4.5/1689=58 Violated in 0 structures by 0.00 A. Peak 1696 from nnoeabs.peaks (8.49, 8.56, 108.05 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H GLY 86 OK 100 100 100 100 3.5-4.0 1689=100, 411/418=61...(7) Violated in 0 structures by 0.00 A. Peak 1697 from nnoeabs.peaks (4.15, 8.56, 108.05 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 83 + H GLY 86 OK 100 100 100 100 3.6-4.1 6147=70, 6148/1489=68...(8) HA ILE 63 - H GLY 86 far 5 97 5 - 5.5-6.9 HA GLU 56 - H GLY 86 far 0 81 0 - 8.9-10.2 HA SER 78 - H GLY 86 far 0 83 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1698 from nnoeabs.peaks (4.54, 8.56, 108.05 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 82 + H GLY 86 OK 100 100 100 100 3.4-4.2 6145=91, 1692/418=67...(7) HA ASN 79 - H GLY 86 far 0 100 0 - 8.2-8.9 HA THR 95 - H GLY 86 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1699 from nnoeabs.peaks (7.86, 8.56, 108.05 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 88 + H GLY 86 OK 100 100 100 100 3.8-4.1 1706/3.0=83, 1707=76...(11) H PHE 83 + H GLY 86 OK 92 93 100 99 4.5-5.0 1486/1689=66...(7) Violated in 0 structures by 0.00 A. Peak 1700 from nnoeabs.peaks (3.93, 8.30, 120.51 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + H CYS 87 OK 100 100 100 100 4.3-5.0 6156=89, 3.6/1489=81...(8) HB THR 62 - H CYS 87 far 0 89 0 - 6.0-7.5 Violated in 5 structures by 0.01 A. Peak 1701 from nnoeabs.peaks (8.75, 8.30, 120.51 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + H CYS 87 OK 100 100 100 100 4.1-4.6 1694=92, 418/1489=78...(9) Violated in 0 structures by 0.00 A. Peak 1702 from nnoeabs.peaks (3.50, 8.30, 120.51 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H CYS 87 OK 100 100 100 100 3.3-4.1 6150=78, 6154/1204=55...(13) HB2 PHE 83 - H CYS 87 far 0 90 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 1703 from nnoeabs.peaks (4.15, 8.30, 120.51 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 83 + H CYS 87 OK 100 100 100 100 3.4-4.3 6148=100, 8354/7528=70...(7) HA ILE 63 - H CYS 87 far 0 97 0 - 6.2-8.4 HA GLU 56 - H CYS 87 far 0 81 0 - 8.0-9.1 HB2 SER 113 - H CYS 87 far 0 100 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 1704 from nnoeabs.peaks (7.96, 8.30, 120.51 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 89 + H CYS 87 OK 100 100 100 100 3.9-4.1 1712=95, 1491/429=81...(12) H ARG 92 - H CYS 87 far 0 100 0 - 6.1-6.6 HE ARG 85 - H CYS 87 far 0 71 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 1705 from nnoeabs.peaks (3.40, 7.86, 106.36 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + H GLY 88 OK 100 100 100 100 4.4-4.7 1.8/1706=100, 3.6/429=87...(6) Violated in 0 structures by 0.00 A. Peak 1706 from nnoeabs.peaks (3.72, 7.86, 106.36 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.89: * HA3 GLY 86 + H GLY 88 OK 89 100 95 94 4.1-4.5 428/429=51, 1714/1491=44...(6) HB3 SER 90 - H GLY 88 far 0 96 0 - 7.4-7.9 Violated in 20 structures by 0.67 A. Peak 1707 from nnoeabs.peaks (8.56, 7.86, 106.36 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + H GLY 88 OK 100 100 100 100 3.8-4.1 3.0/1706=91, 1489/429=85...(11) H GLU 94 - H GLY 88 far 0 83 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1708 from nnoeabs.peaks (3.93, 7.86, 106.36 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.97: * HA ARG 85 + H GLY 88 OK 97 100 100 97 3.6-4.0 6157=75, 1715/1491=41...(6) HB THR 62 - H GLY 88 far 0 89 0 - 7.6-9.2 Violated in 7 structures by 0.02 A. Peak 1709 from nnoeabs.peaks (3.50, 7.86, 106.36 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + H GLY 88 OK 100 100 100 100 3.7-4.5 1702/429=66, 6154/432=64...(11) HB2 PHE 83 - H GLY 88 far 0 90 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1710 from nnoeabs.peaks (7.72, 7.86, 106.36 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: * H SER 90 + H GLY 88 OK 100 100 100 100 4.5-4.9 1718=100, 438/7550=70...(10) H LEU 91 + H GLY 88 OK 67 73 100 91 4.8-5.2 4.6/1718=47...(8) Violated in 0 structures by 0.00 A. Peak 1711 from nnoeabs.peaks (3.76, 7.96, 121.48 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.97: * HA CYS 87 + H ALA 89 OK 97 100 100 97 3.5-3.7 430/1491=62, 3.0/1704=43...(12) HB3 SER 90 - H ALA 89 far 0 73 0 - 5.2-5.5 HB3 SER 13 - H LEU 114 far 0 88 0 - 7.3-8.7 HA GLU 38 - H LEU 114 far 0 90 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1712 from nnoeabs.peaks (8.30, 7.96, 121.48 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + H ALA 89 OK 100 100 100 100 3.9-4.1 1704=100, 429/1491=83...(12) H THR 62 - H ALA 89 far 0 76 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1714 from nnoeabs.peaks (3.72, 7.96, 121.48 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: * HA3 GLY 86 + H ALA 89 OK 99 100 100 99 3.6-3.8 1706/1491=62, 8661=55...(8) HB3 SER 90 - H ALA 89 far 0 96 0 - 5.2-5.5 HB2 TRP 20 - H LEU 114 far 0 76 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1715 from nnoeabs.peaks (3.93, 7.96, 121.48 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.96: * HA ARG 85 + H ALA 89 OK 96 100 100 96 4.9-5.5 1708/1491=75, 6158=57...(5) HB THR 62 - H ALA 89 far 0 89 0 - 6.3-8.2 Violated in 20 structures by 0.49 A. Peak 1716 from nnoeabs.peaks (3.81, 7.72, 110.55 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.93: HB2 SER 90 + H SER 90 OK 93 96 100 97 2.3-2.4 3.8=77, 1.8/4368=44...(11) ! HA2 GLY 88 - H SER 90 far 0 100 0 - 4.5-4.7 HA3 GLY 88 - H SER 90 far 0 100 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 1717 from nnoeabs.peaks (3.81, 7.72, 110.55 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.88: HB2 SER 90 + H SER 90 OK 88 90 100 97 2.3-2.4 3.8=77, 1.8/4368=44...(11) HA2 GLY 88 - H SER 90 far 0 100 0 - 4.5-4.7 ! HA3 GLY 88 - H SER 90 far 0 100 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 1718 from nnoeabs.peaks (7.86, 7.72, 110.55 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 88 + H SER 90 OK 99 100 100 99 4.5-4.9 7550/438=66, 1491/4.5=56...(11) Violated in 20 structures by 0.27 A. Peak 1719 from nnoeabs.peaks (3.76, 7.72, 110.55 ppm; 3.26 A): 2 out of 2 assignments used, quality = 0.95: * HA CYS 87 + H SER 90 OK 86 100 95 90 3.5-4.2 430/1718=32, 6165=29...(15) HB3 SER 90 + H SER 90 OK 66 73 100 90 3.0-3.1 3.8=63, 1.8/4364=37...(9) Violated in 0 structures by 0.00 A. Peak 1720 from nnoeabs.peaks (3.40, 7.72, 110.55 ppm; 5.76 A): 1 out of 1 assignment used, quality = 0.99: * HA2 GLY 86 + H SER 90 OK 99 100 100 99 5.1-5.9 6162/438=88...(6) Violated in 1 structures by 0.01 A. Peak 1721 from nnoeabs.peaks (3.72, 7.72, 110.55 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.87: HB3 SER 90 + H SER 90 OK 87 96 100 91 3.0-3.1 3.8=64, 1.8/4364=38...(8) ! HA3 GLY 86 - H SER 90 far 0 100 0 - 4.4-5.2 Violated in 0 structures by 0.00 A. Peak 1723 from nnoeabs.peaks (6.97, 8.79, 113.48 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 101 + H ASN 99 OK 100 100 100 100 3.8-4.3 1728=88, 495/1502=81...(9) Violated in 0 structures by 0.00 A. Peak 1724 from nnoeabs.peaks (4.13, 8.22, 121.30 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 98 + H ASP 100 OK 99 100 100 99 3.8-4.8 3.6/1502=83, 1729/495=67...(8) HB2 SER 113 - H ASP 100 far 0 90 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1725 from nnoeabs.peaks (9.21, 8.22, 121.30 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 98 + H ASP 100 OK 99 100 100 99 4.1-4.8 486/1502=74, 3.0/1724=59...(9) H ASP 97 + H ASP 100 OK 97 100 100 97 3.9-4.4 1256/7649=66...(5) Violated in 0 structures by 0.00 A. Peak 1726 from nnoeabs.peaks (8.48, 8.22, 121.30 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 102 + H ASP 100 OK 100 100 100 100 4.1-4.5 1732=100, 1504/495=86...(7) H SER 13 - H MET 11 far 3 69 5 - 4.9-7.4 H GLN 16 - H MET 11 far 0 52 0 - 6.1-10.8 H GLY 2 - H MET 11 far 0 91 0 - 9.3-27.6 Violated in 0 structures by 0.00 A. Peak 1727 from nnoeabs.peaks (4.56, 6.97, 115.79 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 99 + H LEU 101 OK 100 100 100 100 3.8-4.3 6178=100, 3.6/495=80...(8) HA THR 95 - H LEU 101 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1728 from nnoeabs.peaks (8.79, 6.97, 115.79 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + H LEU 101 OK 100 100 100 100 3.8-4.3 1723=100, 1502/495=85...(9) Violated in 0 structures by 0.00 A. Peak 1729 from nnoeabs.peaks (4.13, 6.97, 115.79 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 98 + H LEU 101 OK 100 100 100 100 3.2-3.6 2.1/7566=67...(13) HB2 SER 113 - H LEU 101 far 0 90 0 - 8.8-10.0 HA ASN 108 - H LEU 101 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1730 from nnoeabs.peaks (7.89, 6.97, 115.79 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + H LEU 101 OK 100 100 100 100 3.8-4.2 1736=99, 506/1504=79...(6) Violated in 0 structures by 0.00 A. Peak 1731 from nnoeabs.peaks (4.35, 8.48, 119.10 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 100 + H TYR 102 OK 100 100 100 100 4.7-5.1 3.6/1504=98, 2.9/1732=92 HA GLN 105 - H TYR 102 far 0 63 0 - 7.9-8.5 HA CYS 76 - H TYR 102 far 0 99 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1732 from nnoeabs.peaks (8.22, 8.48, 119.10 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + H TYR 102 OK 100 100 100 100 4.1-4.5 1726=87, 495/1504=81...(7) Violated in 0 structures by 0.00 A. Peak 1733 from nnoeabs.peaks (4.56, 8.48, 119.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 99 + H TYR 102 OK 100 100 100 100 3.1-3.8 6179=100, 6182/1281=66...(10) HA ASP 47 - H TYR 102 far 0 76 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 1734 from nnoeabs.peaks (4.13, 8.48, 119.10 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 98 + H TYR 102 OK 100 100 100 100 3.6-4.3 6177=100, 2.1/7655=95...(11) Violated in 0 structures by 0.00 A. Peak 1735 from nnoeabs.peaks (4.49, 7.89, 110.72 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: * HA LEU 101 + H GLN 103 OK 97 100 100 97 4.4-4.9 3.6/506=73, 8568/1506=68 Violated in 3 structures by 0.02 A. Peak 1736 from nnoeabs.peaks (6.97, 7.89, 110.72 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 101 + H GLN 103 OK 100 100 100 100 3.8-4.2 1730=100, 1504/506=80...(6) QE PHE 107 - H GLN 103 far 0 89 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1737 from nnoeabs.peaks (4.35, 7.89, 110.72 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.84: * HA ASP 100 + H GLN 103 OK 84 100 100 84 4.1-4.4 7689/7765=49...(4) HA GLN 105 - H GLN 103 far 0 63 0 - 6.0-6.7 HA CYS 76 - H GLN 103 far 0 99 0 - 10.0-11.4 Violated in 2 structures by 0.00 A. Peak 1738 from nnoeabs.peaks (4.56, 7.89, 110.72 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 99 + H GLN 103 OK 99 100 100 99 2.9-3.6 6184=70, 6182/509=51...(10) HA ASP 47 - H GLN 103 far 0 76 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1739 from nnoeabs.peaks (7.48, 8.95, 121.79 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + H PHE 107 OK 100 100 100 100 4.2-4.5 1742=99, 1741/3.0=85...(6) H GLY 104 - H PHE 107 far 0 100 0 - 6.2-7.0 H ALA 43 - H PHE 107 far 0 85 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1740 from nnoeabs.peaks (6.79, 8.84, 116.35 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H ASN 108 OK 100 100 100 100 4.0-4.4 1745=85, 1512/1511=84...(5) HE21 GLN 42 - H ASN 108 far 0 71 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 1741 from nnoeabs.peaks (4.01, 7.48, 119.90 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 107 + H LYS 109 OK 99 100 100 99 3.7-4.2 3.6/1511=63, 6192=62...(6) Violated in 1 structures by 0.00 A. Peak 1742 from nnoeabs.peaks (8.95, 7.48, 119.90 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + H LYS 109 OK 100 100 100 100 4.2-4.5 1739=100, 3.0/1741=85...(6) Violated in 0 structures by 0.00 A. Peak 1743 from nnoeabs.peaks (7.70, 7.48, 119.90 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + H LYS 109 OK 100 100 100 100 3.8-4.4 1513/1512=76, 1749=67...(6) Violated in 1 structures by 0.00 A. Peak 1744 from nnoeabs.peaks (4.14, 6.79, 121.06 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 108 + H VAL 110 OK 100 100 100 100 4.0-4.6 6197=87, 3.6/1512=79...(7) HB2 SER 113 + H VAL 110 OK 28 97 30 95 4.8-6.0 6214/3.0=65, ~6215=49...(5) HA ALA 98 - H VAL 110 far 0 99 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 1745 from nnoeabs.peaks (8.84, 6.79, 121.06 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + H VAL 110 OK 100 100 100 100 4.0-4.4 1740=100, 1511/1512=89...(5) Violated in 0 structures by 0.00 A. Peak 1746 from nnoeabs.peaks (4.01, 6.79, 121.06 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + H VAL 110 OK 100 100 100 100 2.9-3.2 6193=90, 7811/1336=61...(8) HA ALA 14 - H VAL 110 far 0 92 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1747 from nnoeabs.peaks (8.03, 6.79, 121.06 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + H VAL 110 OK 100 100 100 100 4.1-4.7 1754=100, 565/1513=79...(8) H GLN 42 - H VAL 110 far 0 85 0 - 8.0-9.4 H THR 116 - H VAL 110 far 0 92 0 - 9.3-9.9 Violated in 3 structures by 0.01 A. Peak 1748 from nnoeabs.peaks (4.05, 7.70, 118.61 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 109 + H LEU 111 OK 100 100 100 100 3.9-4.9 6204=100, 3.6/1513=86...(5) HA SER 112 + H LEU 111 OK 98 99 100 98 5.2-5.5 3.0/565=93, 3.6/1752=73...(4) Violated in 0 structures by 0.00 A. Peak 1749 from nnoeabs.peaks (7.48, 7.70, 118.61 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + H LEU 111 OK 100 100 100 100 3.8-4.4 1743=100, 1512/1513=89...(6) H ALA 43 - H LEU 111 far 0 85 0 - 9.6-10.9 H GLY 104 - H LEU 111 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1750 from nnoeabs.peaks (4.14, 7.70, 118.61 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 108 + H LEU 111 OK 100 100 100 100 3.3-3.8 6198=79, 6201/1340=75...(7) HB2 SER 113 + H LEU 111 OK 66 97 75 90 4.6-5.6 1350/1752=60...(5) HA ALA 98 - H LEU 111 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1751 from nnoeabs.peaks (4.01, 7.70, 118.61 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + H LEU 111 OK 100 100 100 100 3.8-4.4 6196=89, 1746/1513=71...(6) HA ALA 14 - H LEU 111 far 0 92 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 1752 from nnoeabs.peaks (7.58, 7.70, 118.61 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H SER 113 + H LEU 111 OK 100 100 100 100 3.6-4.0 1759=80, 572/565=74...(10) Violated in 0 structures by 0.00 A. Peak 1753 from nnoeabs.peaks (2.98, 8.03, 112.26 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H SER 112 OK 100 100 100 100 4.7-5.2 6211=92, 3.5/565=84...(4) Violated in 6 structures by 0.02 A. Peak 1754 from nnoeabs.peaks (6.79, 8.03, 112.26 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + H SER 112 OK 100 100 100 100 4.1-4.7 1747=85, 1513/565=73...(8) HE21 GLN 42 - H SER 112 far 0 71 0 - 9.8-12.9 Violated in 14 structures by 0.11 A. Peak 1755 from nnoeabs.peaks (4.05, 8.03, 112.26 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: HA SER 112 + H SER 112 OK 99 99 100 100 2.7-2.8 3.0=100 * HA LYS 109 + H SER 112 OK 65 100 80 81 3.6-4.1 6208/3.9=31, 6205=29...(6) Violated in 0 structures by 0.00 A. Peak 1756 from nnoeabs.peaks (4.14, 8.03, 112.26 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 108 + H SER 112 OK 99 100 100 99 3.7-4.5 6203=66, 6199/567=64...(6) HB2 SER 113 - H SER 112 far 15 97 15 - 4.6-5.6 Violated in 14 structures by 0.12 A. Peak 1758 from nnoeabs.peaks (3.61, 7.58, 117.75 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 111 + H SER 113 OK 100 100 100 100 3.8-4.0 3.6/572=62, 1765/1516=55...(13) HA GLU 75 + H CYS 76 OK 66 66 100 100 3.4-3.6 3.6=100 HA2 GLY 48 - H CYS 76 far 0 59 0 - 6.0-8.3 HD2 PRO 70 - H CYS 76 far 0 91 0 - 6.2-7.5 HA VAL 115 - H SER 113 far 0 97 0 - 6.6-6.8 HA LYS 46 - H CYS 76 far 0 47 0 - 8.1-9.5 HA ILE 80 - H CYS 76 far 0 50 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1759 from nnoeabs.peaks (7.70, 7.58, 117.75 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 111 + H SER 113 OK 100 100 100 100 3.6-4.0 1752=100, 565/572=82...(10) HE21 GLN 103 - H CYS 76 far 0 87 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1760 from nnoeabs.peaks (2.98, 7.58, 117.75 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + H SER 113 OK 100 100 100 100 3.4-3.8 6212=81, 6215/1351=55...(9) HB3 TYR 102 - H CYS 76 far 0 80 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 1761 from nnoeabs.peaks (4.05, 7.58, 117.75 ppm; 3.53 A): 2 out of 3 assignments used, quality = 0.99: HA SER 112 + H SER 113 OK 99 99 100 100 3.4-3.5 3.6=96, 3.0/572=61...(10) * HA LYS 109 + H SER 113 OK 26 100 30 87 4.1-4.9 6208/575=49, 6210=46...(5) HA TYR 102 - H CYS 76 far 0 90 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1762 from nnoeabs.peaks (8.37, 7.58, 117.75 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 115 + H SER 113 OK 100 100 100 100 3.8-4.2 1517/1516=71, 1769=70...(12) H SER 74 + H CYS 76 OK 61 66 100 92 3.9-4.7 2.9/1646=52, 3.6/1648=46...(8) H ILE 80 - H CYS 76 far 0 90 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1763 from nnoeabs.peaks (4.06, 7.97, 121.40 ppm; 4.71 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 112 + H LEU 114 OK 100 100 100 100 4.0-4.5 6225=100, 3.6/1516=79...(5) HA LYS 109 - H LEU 114 far 0 99 0 - 6.8-7.3 HA LEU 55 - H ALA 89 far 0 90 0 - 9.0-10.3 HA LEU 55 - H LEU 114 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1764 from nnoeabs.peaks (8.03, 7.97, 121.40 ppm; 2.98 A): 0 out of 3 assignments used, quality = 0.00: H THR 116 - H LEU 114 far 0 92 0 - 4.0-4.7 ! H SER 112 - H LEU 114 far 0 100 0 - 4.4-4.6 H GLN 42 - H LEU 114 far 0 85 0 - 9.3-10.7 Violated in 20 structures by 0.93 A. Peak 1765 from nnoeabs.peaks (3.61, 7.97, 121.40 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 111 + H LEU 114 OK 100 100 100 100 3.3-3.6 6219=85, 8418/1356=52...(14) HA VAL 115 - H LEU 114 far 0 97 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 1766 from nnoeabs.peaks (2.98, 7.97, 121.40 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + H LEU 114 OK 100 100 100 100 4.5-5.0 6217=100, 1760/1516=82...(5) Violated in 0 structures by 0.00 A. Peak 1768 from nnoeabs.peaks (4.44, 8.37, 121.97 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + H VAL 115 OK 100 100 100 100 4.2-5.1 3.6/1517=93...(8) Violated in 0 structures by 0.00 A. Peak 1769 from nnoeabs.peaks (7.58, 8.37, 121.97 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + H VAL 115 OK 100 100 100 100 3.8-4.2 1516/1517=83...(12) HE3 TRP 20 - H VAL 115 far 3 60 5 - 5.4-6.3 H LYS 119 - H VAL 115 far 0 87 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 1770 from nnoeabs.peaks (4.06, 8.37, 121.97 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 112 + H VAL 115 OK 100 100 100 100 3.1-3.8 6226=93, 7974/5113=72...(11) HA LYS 109 - H VAL 115 far 0 99 0 - 7.9-8.5 HA GLN 16 - H VAL 115 far 0 68 0 - 9.5-10.5 HA LEU 55 - H VAL 115 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1771 from nnoeabs.peaks (3.61, 8.37, 121.97 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + H VAL 115 OK 100 100 100 100 3.6-4.7 1765/1517=53, 6224=49...(13) HA VAL 115 + H VAL 115 OK 97 97 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1772 from nnoeabs.peaks (8.66, 8.37, 121.97 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 117 + H VAL 115 OK 100 100 100 100 3.8-4.4 1779=89, 592/1518=82...(8) H VAL 120 - H VAL 115 far 0 97 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 1773 from nnoeabs.peaks (4.29, 8.02, 118.37 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.63: * HA LEU 114 + H THR 116 OK 63 100 65 97 4.2-5.0 6235=70, 3.6/1518=60...(5) HB3 SER 113 - H THR 116 far 0 100 0 - 6.0-6.3 HA LEU 114 - H THR 17 far 0 72 0 - 8.5-8.8 HA GLU 94 - H THR 116 far 0 73 0 - 9.2-10.5 Violated in 20 structures by 0.68 A. Peak 1775 from nnoeabs.peaks (4.44, 8.02, 118.37 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.95: * HA SER 113 + H THR 116 OK 95 100 100 95 3.8-4.3 6232/1366=62...(7) Violated in 12 structures by 0.07 A. Peak 1776 from nnoeabs.peaks (4.06, 8.02, 118.37 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.99: * HA SER 112 + H THR 116 OK 99 100 100 99 3.3-4.0 6227/589=59...(6) HA GLN 16 + H THR 17 OK 42 42 100 100 3.5-3.5 3.6=100 HD3 PRO 37 - H THR 17 far 0 61 0 - 7.4-9.2 HA VAL 120 - H THR 116 far 0 73 0 - 8.2-8.5 HA LYS 109 - H THR 116 far 0 99 0 - 8.4-9.1 HA SER 112 - H THR 17 far 0 72 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1778 from nnoeabs.peaks (3.62, 8.66, 122.46 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + H LEU 117 OK 100 100 100 100 4.3-4.8 3.6/592=87, 1785/1520=79...(4) HA LEU 111 - H LEU 117 far 0 97 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 1779 from nnoeabs.peaks (8.37, 8.66, 122.46 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + H LEU 117 OK 100 100 100 100 3.8-4.4 1772=100, 1518/592=86...(8) Violated in 0 structures by 0.00 A. Peak 1780 from nnoeabs.peaks (4.29, 8.66, 122.46 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 114 + H LEU 117 OK 100 100 100 100 3.3-3.8 6236=89, 6239/1371=51...(10) HB3 SER 113 - H LEU 117 far 0 100 0 - 5.6-6.7 HA GLU 94 - H LEU 117 far 0 73 0 - 8.9-10.4 HA ALA 122 - H LEU 117 far 0 73 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1781 from nnoeabs.peaks (4.44, 8.66, 122.46 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: * HA SER 113 + H LEU 117 OK 99 100 100 99 3.8-4.4 6232/594=75, 1775/592=69...(6) HA THR 121 - H LEU 117 far 0 60 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1782 from nnoeabs.peaks (7.60, 8.66, 122.46 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 119 + H LEU 117 OK 100 100 100 100 4.1-4.5 603/1520=78, 6250/3.6=67...(11) H SER 113 + H LEU 117 OK 24 87 30 92 5.7-6.3 3.0/1781=70...(4) Violated in 0 structures by 0.00 A. Peak 1783 from nnoeabs.peaks (3.83, 7.74, 118.75 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HA THR 116 + H ASN 118 OK 99 100 100 99 3.7-4.2 3.6/1520=70, 3.0/1784=67...(7) HA LYS 119 + H ASN 118 OK 96 100 100 97 5.0-5.1 3.0/603=87, 3.6/1794=70 Violated in 0 structures by 0.00 A. Peak 1784 from nnoeabs.peaks (8.02, 7.74, 118.75 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.97: * H THR 116 + H ASN 118 OK 97 100 100 97 3.9-4.4 592/1520=67, 3.6/1785=67...(4) H THR 17 - H ASN 118 far 0 73 0 - 8.7-9.7 H SER 112 - H ASN 118 far 0 92 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1785 from nnoeabs.peaks (3.62, 7.74, 118.75 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 115 + H ASN 118 OK 99 100 100 99 3.7-4.2 6243=77, 6246/1378=54...(7) HA LEU 111 - H ASN 118 far 0 97 0 - 8.6-9.4 Violated in 5 structures by 0.02 A. Peak 1786 from nnoeabs.peaks (4.29, 7.74, 118.75 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 114 + H ASN 118 OK 100 100 100 100 4.2-4.8 6241=84, 6239/599=62...(8) HA ALA 122 - H ASN 118 far 0 73 0 - 7.6-8.8 HB3 SER 113 - H ASN 118 far 0 100 0 - 7.8-9.0 Violated in 7 structures by 0.02 A. Peak 1787 from nnoeabs.peaks (8.65, 7.74, 118.75 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + H ASN 118 OK 97 100 100 97 4.1-4.3 1794=81, 1522/603=55...(7) H LEU 117 + H ASN 118 OK 97 97 100 100 2.7-2.9 1520=80, 1371/599=44...(15) H LEU 59 - H ASN 118 far 0 90 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1788 from nnoeabs.peaks (3.99, 7.60, 118.81 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H LYS 119 OK 100 100 100 100 4.3-5.0 3.6/603=85, 1795/1522=75...(8) Violated in 0 structures by 0.00 A. Peak 1789 from nnoeabs.peaks (8.66, 7.60, 118.81 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.97: H VAL 120 + H LYS 119 OK 97 97 100 100 2.6-3.0 609=81, 611/1383=42...(17) ! H LEU 117 - H LYS 119 far 10 100 10 - 4.1-4.5 Violated in 0 structures by 0.00 A. Peak 1790 from nnoeabs.peaks (3.83, 7.60, 118.81 ppm; 3.10 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 119 + H LYS 119 OK 100 100 100 100 2.7-2.9 3.0=100 * HA THR 116 + H LYS 119 OK 96 100 100 96 3.0-3.2 6253/1384=35, 6250=33...(18) Violated in 0 structures by 0.00 A. Peak 1791 from nnoeabs.peaks (3.62, 7.60, 118.81 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + H LYS 119 OK 100 100 100 100 4.1-4.9 6248=86, 1785/603=69...(8) HA LEU 111 - H LYS 119 far 0 97 0 - 10.0-11.0 Violated in 3 structures by 0.03 A. Peak 1792 from nnoeabs.peaks (7.69, 7.60, 118.81 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: * H THR 121 + H LYS 119 OK 99 100 100 99 3.8-4.1 1799=71, 619/1522=59...(7) Violated in 20 structures by 0.21 A. Peak 1794 from nnoeabs.peaks (7.74, 8.65, 114.21 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.95: * H ASN 118 + H VAL 120 OK 95 100 100 95 4.1-4.3 603/1522=62, 1787=50...(7) H LEU 91 - H VAL 120 far 0 97 0 - 8.5-9.3 H LEU 126 - H VAL 120 far 0 96 0 - 9.7-10.5 Violated in 20 structures by 0.32 A. Peak 1795 from nnoeabs.peaks (3.99, 8.65, 114.21 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H VAL 120 OK 100 100 100 100 4.0-4.4 8060/1395=79...(11) Violated in 2 structures by 0.00 A. Peak 1796 from nnoeabs.peaks (3.83, 8.65, 114.21 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 119 + H VAL 120 OK 100 100 100 100 3.6-3.6 3.6=100 * HA THR 116 + H VAL 120 OK 99 100 100 99 3.3-3.6 8061/5290=59...(16) Violated in 0 structures by 0.00 A. Peak 1797 from nnoeabs.peaks (7.65, 8.65, 114.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 122 + H VAL 120 OK 99 100 100 99 4.0-4.5 624/619=65, 1804=57...(10) Violated in 20 structures by 0.63 A. Peak 1798 from nnoeabs.peaks (3.83, 7.69, 109.09 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H THR 121 OK 100 100 100 100 3.8-4.4 6266=100, 6267/624=86...(6) HA THR 116 - H THR 121 far 0 100 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 1799 from nnoeabs.peaks (7.60, 7.69, 109.09 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + H THR 121 OK 100 100 100 100 3.8-4.1 1792=100, 1522/619=71...(7) Violated in 0 structures by 0.00 A. Peak 1800 from nnoeabs.peaks (3.55, 7.69, 109.09 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + H THR 121 OK 100 100 100 100 3.4-4.1 6262=100, 3.6/1792=69...(9) Violated in 0 structures by 0.00 A. Peak 1801 from nnoeabs.peaks (3.99, 7.69, 109.09 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + H THR 121 OK 100 100 100 100 3.9-5.3 8060/5926=76...(8) Violated in 14 structures by 0.34 A. Peak 1802 from nnoeabs.peaks (8.16, 7.69, 109.09 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + H THR 121 OK 100 100 100 100 3.7-4.3 1525/624=97, 1807/3.0=83...(6) Violated in 0 structures by 0.00 A. Peak 1803 from nnoeabs.peaks (4.08, 7.65, 125.52 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 120 + H ALA 122 OK 100 100 100 100 4.3-4.8 6275=90, 3.6/624=81...(11) HA LEU 55 - H ALA 122 far 0 68 0 - 9.3-11.4 Violated in 19 structures by 0.35 A. Peak 1804 from nnoeabs.peaks (8.65, 7.65, 125.52 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 120 + H ALA 122 OK 100 100 100 100 4.0-4.5 1797=100, 619/624=85...(10) H LEU 117 - H ALA 122 far 0 97 0 - 7.5-8.4 H LEU 59 - H ALA 122 far 0 90 0 - 9.1-11.8 Violated in 1 structures by 0.00 A. Peak 1805 from nnoeabs.peaks (3.83, 7.65, 125.52 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 119 + H ALA 122 OK 100 100 100 100 3.1-3.2 6267=100, 6272/1402=72...(7) HA THR 116 - H ALA 122 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 1806 from nnoeabs.peaks (3.55, 7.65, 125.52 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 118 + H ALA 122 OK 99 100 100 99 3.9-4.5 6262/624=86, 8092/627=68...(7) Violated in 0 structures by 0.00 A. Peak 1807 from nnoeabs.peaks (4.41, 8.16, 117.45 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 121 + H ASP 123 OK 99 100 100 99 3.7-4.3 3.6/1525=67, 8110/633=60...(8) Violated in 1 structures by 0.00 A. Peak 1809 from nnoeabs.peaks (4.08, 8.16, 117.45 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 120 + H ASP 123 OK 100 100 100 100 3.7-4.2 6276=66, 6279/1408=58...(8) Violated in 0 structures by 0.00 A. Peak 1810 from nnoeabs.peaks (3.83, 8.16, 117.45 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 119 + H ASP 123 OK 99 100 100 99 3.9-4.8 6272/630=88...(4) HA THR 116 - H ASP 123 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (10.21, 10.21, 131.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HE1 TRP 20 OK 100 100 - 100 Peak 6283 from nnoeabs.peaks (2.12, 8.67, 120.34 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLU 15 - H ASN 12 lone 5 89 30 18 3.8-7.0 3.0/13=17 Violated in 18 structures by 1.33 A. Peak 6286 from nnoeabs.peaks (2.23, 6.96, 112.64 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.64: HG3 GLU 15 + HD22 ASN 12 OK 64 89 85 84 2.0-6.8 8176/3.5=46, ~6284=33...(5) HB3 PRO 37 - HD22 ASN 12 far 13 85 15 - 5.0-10.5 HG3 GLU 38 - HD22 ASN 12 lone 9 99 75 11 2.1-7.6 6711/6316=4, 8176/3.5=3...(4) HG2 GLU 38 - HD22 ASN 12 lone 5 99 45 11 2.8-8.6 6711/6316=4, ~8176=2...(4) Violated in 11 structures by 0.33 A. Peak 6294 from nnoeabs.peaks (0.75, 8.84, 126.92 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 111 + H ALA 14 OK 100 100 100 100 3.6-4.7 2.1/7895=64, 6290/24=44...(17) QD2 LEU 111 + H ALA 14 OK 86 87 100 100 2.0-3.2 2.1/7895=64, 7896=44...(20) QD1 LEU 114 - H ALA 14 far 0 65 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (0.92, 8.84, 126.92 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 115 + H ALA 14 OK 99 100 100 99 4.3-5.2 7975/3.6=71, 6289/24=67...(7) QD1 LEU 41 + H ALA 14 OK 90 96 95 100 4.0-7.3 8264/2.9=85, ~8263=59...(9) QD2 LEU 27 - H ALA 14 far 0 100 0 - 9.2-10.7 HB2 GLN 42 - H ALA 14 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 6300 from nnoeabs.peaks (2.09, 8.84, 126.92 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.96: HB2 GLU 15 + H ALA 14 OK 96 100 100 96 4.5-4.8 806/1429=76, ~8187=39...(9) HB3 GLN 16 - H ALA 14 far 10 99 10 - 5.3-7.6 HB3 GLU 38 - H ALA 14 far 3 65 5 - 5.3-8.2 HB2 GLN 16 - H ALA 14 far 0 99 0 - 5.9-8.1 HB2 LEU 114 - H ALA 14 far 0 100 0 - 7.2-8.0 HG LEU 21 - H ALA 14 far 0 100 0 - 9.9-10.6 Violated in 17 structures by 0.06 A. Peak 6301 from nnoeabs.peaks (2.23, 8.84, 126.92 ppm; 4.67 A): 5 out of 5 assignments used, quality = 1.00: HG2 GLU 38 + H ALA 14 OK 83 96 90 96 3.5-6.4 6711/2.9=43, ~6308=38...(13) HG3 GLU 38 + H ALA 14 OK 82 95 90 96 3.4-6.4 6711/2.9=44, ~6308=38...(13) HG3 GLU 15 + H ALA 14 OK 73 76 100 97 4.0-5.0 3.0/6300=66, 4.6/1429=58...(5) HG2 PRO 37 + H ALA 14 OK 68 68 100 99 3.8-4.6 6682/2.9=52, ~6678=51...(14) HB3 PRO 37 + H ALA 14 OK 28 95 30 100 4.7-7.4 6680/2.9=75, ~6678=59...(13) Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (0.83, 6.71, 111.63 ppm; 4.81 A): 0 out of 6 assignments used, quality = 0.00: HB2 ASN 118 - HE22 GLN 16 far 15 100 15 - 4.1-10.8 QG1 VAL 115 - HE22 GLN 16 lone 1 100 70 1 2.4-7.6 QD1 LEU 111 - HE22 GLN 16 far 0 60 0 - 6.3-10.7 QD2 LEU 114 - HE22 GLN 16 far 0 68 0 - 8.3-13.2 QD1 LEU 93 - HE22 GLN 16 far 0 100 0 - 9.1-14.9 QD1 ILE 22 - HE22 GLN 16 far 0 71 0 - 9.2-12.6 Violated in 7 structures by 0.44 A. Peak 6328 from nnoeabs.peaks (1.21, 7.99, 118.31 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 18 + H THR 17 OK 98 99 100 99 3.6-4.2 825/1432=70, 8393/820=53...(10) HB3 LEU 111 - H THR 116 far 0 72 0 - 7.6-8.9 HB3 LEU 111 - H THR 17 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 6329 from nnoeabs.peaks (0.92, 7.99, 118.31 ppm; 3.83 A): 2 out of 12 assignments used, quality = 0.93: QD1 LEU 41 + H THR 17 OK 78 89 90 98 3.8-5.0 6354/1432=52...(10) QG2 VAL 115 + H THR 116 OK 67 68 100 99 3.4-3.7 4.3=71, 5102/3.6=59...(8) QD2 LEU 41 - H THR 17 poor 14 68 20 - 4.4-5.6 QG2 VAL 115 - H THR 17 far 10 98 10 - 4.4-5.2 QD1 LEU 117 - H THR 116 far 0 70 0 - 6.2-6.5 QD2 LEU 27 - H THR 17 far 0 99 0 - 7.0-7.9 QD1 LEU 41 - H THR 116 far 0 58 0 - 8.1-9.3 QD1 LEU 55 - H THR 116 far 0 53 0 - 8.8-9.8 QD2 LEU 41 - H THR 116 far 0 42 0 - 9.0-11.5 QD1 LEU 126 - H THR 116 far 0 70 0 - 9.2-11.1 QD1 LEU 27 - H THR 17 far 0 97 0 - 9.4-10.4 QG2 ILE 22 - H THR 17 far 0 98 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 6330 from nnoeabs.peaks (1.47, 7.99, 118.31 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 14 + H THR 17 OK 100 100 100 100 4.2-4.5 2.1/5951=82, 6315=71...(9) HG2 LYS 119 + H THR 116 OK 21 70 30 98 5.3-7.0 7982/3.0=61, 7965/4.3=51...(13) HB2 LEU 93 - H THR 116 far 0 72 0 - 5.8-7.2 HG LEU 93 - H THR 116 far 0 44 0 - 6.9-7.6 QB ALA 14 - H THR 116 far 0 72 0 - 8.6-9.6 HG2 LYS 119 - H THR 17 far 0 99 0 - 8.8-11.3 HG LEU 91 - H THR 116 far 0 49 0 - 9.2-10.2 HG LEU 24 - H THR 17 far 0 89 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (0.92, 8.59, 122.52 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.94: QD1 LEU 41 + H VAL 18 OK 94 95 100 100 3.1-4.1 8729=67, 8267/825=60...(12) QD2 LEU 27 - H VAL 18 far 0 100 0 - 4.9-6.0 QG2 VAL 115 - H VAL 18 far 0 100 0 - 6.3-7.0 QD1 LEU 27 - H VAL 18 far 0 99 0 - 7.4-8.6 QG2 ILE 22 - H VAL 18 far 0 100 0 - 8.0-8.3 Violated in 5 structures by 0.05 A. Peak 6355 from nnoeabs.peaks (2.09, 8.59, 122.52 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.89: HG LEU 21 + H VAL 18 OK 84 100 85 100 5.2-5.6 6356/3.0=62, 6407/45=53...(14) HB2 GLN 16 + H VAL 18 OK 28 99 30 95 5.0-5.9 4.1/1432=64, 3.0/5960=59...(6) HB2 GLU 15 - H VAL 18 far 15 100 15 - 5.4-5.8 HB3 GLN 16 - H VAL 18 far 15 99 15 - 5.2-5.8 HB2 LEU 114 - H VAL 18 far 0 100 0 - 6.8-7.1 HB3 GLU 38 - H VAL 18 far 0 65 0 - 9.1-11.0 Violated in 20 structures by 0.30 A. Peak 6380 from nnoeabs.peaks (2.08, 8.28, 125.58 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.97: HG LEU 21 + H TRP 20 OK 96 100 100 96 4.3-5.0 845/1435=76...(9) HB2 GLN 16 + H TRP 20 OK 30 100 35 86 4.6-6.2 3.0/1556=61...(6) HB3 GLN 16 - H TRP 20 far 10 100 10 - 5.3-6.7 HB2 GLU 15 - H TRP 20 far 0 98 0 - 7.8-8.2 HG3 PRO 37 - H TRP 20 far 0 63 0 - 8.0-10.0 HB2 LEU 114 - H TRP 20 far 0 100 0 - 8.0-8.3 Violated in 3 structures by 0.01 A. Peak 6385 from nnoeabs.peaks (0.99, 10.21, 131.78 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 58 + HE1 TRP 20 OK 100 100 100 100 2.5-3.1 8504=89, 7067/6387=64...(10) QD1 LEU 58 + HE1 TRP 20 OK 99 99 100 100 3.3-4.5 7049/2.8=71, 2.1/8504=69...(10) QG1 VAL 18 - HE1 TRP 20 far 0 97 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 6386 from nnoeabs.peaks (0.67, 10.21, 131.78 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 24 + HE1 TRP 20 OK 98 98 100 100 2.3-3.2 8202=93, 2.1/6387=74...(17) QD1 LEU 21 - HE1 TRP 20 far 0 87 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 6387 from nnoeabs.peaks (0.06, 10.21, 131.78 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HE1 TRP 20 OK 100 100 100 100 2.1-2.4 2.1/6386=67, 8203=67...(16) Violated in 0 structures by 0.00 A. Peak 6400 from nnoeabs.peaks (0.94, 8.21, 116.61 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.92: QD2 LEU 27 + H LEU 21 OK 92 93 100 99 3.8-4.5 6402/3.0=60, 6525/843=57...(9) QD1 LEU 41 - H LEU 21 far 5 100 5 - 4.8-7.2 QG2 ILE 22 - H LEU 21 far 0 95 0 - 5.7-5.9 QD1 LEU 27 - H LEU 21 far 0 97 0 - 6.3-7.0 QG2 VAL 115 - H LEU 21 far 0 95 0 - 7.9-9.0 QD1 LEU 126 - H LEU 21 far 0 60 0 - 8.6-11.3 QD1 LEU 117 - H LEU 21 far 0 63 0 - 9.4-9.9 Violated in 6 structures by 0.05 A. Peak 6401 from nnoeabs.peaks (1.35, 8.21, 116.61 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.73: QG2 THR 17 + H LEU 21 OK 73 73 100 100 3.9-4.6 6346=73, 6416/2126=57...(9) QG2 THR 121 - H LEU 21 far 0 78 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (1.39, 8.30, 119.46 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 27 + H ILE 22 OK 100 100 100 100 3.6-4.1 6431/3.0=74, 8482/853=66...(11) Violated in 0 structures by 0.00 A. Peak 6430 from nnoeabs.peaks (1.28, 8.30, 119.46 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.77: QG2 THR 19 + H ILE 22 OK 77 78 100 98 4.4-4.9 3.2/1565=78...(5) HG LEU 54 - H ILE 22 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 6446 from nnoeabs.peaks (7.81, 8.74, 120.32 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.99: H GLY 25 + H THR 23 OK 99 99 100 100 4.0-4.3 6481=99, 83/1438=77...(7) Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (7.27, 8.09, 119.66 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.98: H VAL 26 + H LEU 24 OK 88 89 100 100 4.0-4.4 6482=67, 90/1439=61...(11) HD1 TRP 20 + H LEU 24 OK 82 85 100 96 4.5-4.9 4627/863=55, 4630/865=49...(8) HE ARG 57 - H LEU 24 far 0 100 0 - 5.6-8.8 Violated in 0 structures by 0.00 A. Peak 6479 from nnoeabs.peaks (6.75, 7.82, 105.62 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LEU 27 + H GLY 25 OK 100 100 100 100 3.6-4.0 6540=100, 93/1440=76...(6) Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (8.75, 7.82, 105.62 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: H THR 23 + H GLY 25 OK 100 100 100 100 4.0-4.3 6446=98, 1438/1439=78...(7) Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (8.10, 7.25, 109.76 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.92: H LEU 24 + H VAL 26 OK 92 92 100 100 4.0-4.4 1439/1440=70...(11) H LEU 55 - H VAL 26 far 0 87 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (0.92, 7.82, 105.62 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.99: QG2 ILE 22 + H GLY 25 OK 99 99 100 100 4.3-4.6 6427=77, 2143/6489=74...(8) QD2 LEU 27 - H GLY 25 far 0 100 0 - 6.6-7.1 QD1 LEU 27 - H GLY 25 far 0 99 0 - 7.2-7.6 QD1 LEU 41 - H GLY 25 far 0 93 0 - 9.1-12.4 QD2 LEU 41 - H GLY 25 far 0 60 0 - 9.3-10.5 QD1 LEU 126 - H GLY 25 far 0 97 0 - 9.6-11.5 Violated in 4 structures by 0.01 A. Peak 6488 from nnoeabs.peaks (0.63, 7.82, 105.62 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + H GLY 25 OK 99 100 100 99 3.6-4.0 2252/1440=61, 8228=54...(16) QG1 VAL 26 + H GLY 25 OK 86 89 100 98 3.9-4.3 4.0/1440=51, 2.1/8228=49...(14) QD1 LEU 21 - H GLY 25 far 0 71 0 - 6.8-7.3 QD1 LEU 45 - H GLY 25 far 0 90 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6489 from nnoeabs.peaks (4.22, 7.82, 105.62 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 22 + H GLY 25 OK 97 100 100 97 3.4-3.8 6421=49, 2143/6483=46...(8) HA VAL 26 - H GLY 25 far 0 100 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 6490 from nnoeabs.peaks (0.22, 7.25, 109.76 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 21 + H VAL 26 OK 96 97 100 100 4.4-4.7 6395=68, 2134/6497=63...(15) QD1 LEU 54 + H VAL 26 OK 63 99 65 99 5.2-6.0 6993/6491=61...(11) Violated in 0 structures by 0.00 A. Peak 6491 from nnoeabs.peaks (0.06, 7.25, 109.76 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + H VAL 26 OK 100 100 100 100 4.5-5.1 8214/2252=78...(11) Violated in 6 structures by 0.02 A. Peak 6492 from nnoeabs.peaks (0.92, 7.25, 109.76 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.96: QG2 ILE 22 + H VAL 26 OK 95 100 100 95 5.1-5.5 6483/1440=68...(4) QD2 LEU 27 + H VAL 26 OK 25 100 25 100 5.6-6.0 4.4/93=74, 3.1/6495=66...(9) QD1 LEU 27 - H VAL 26 far 0 100 0 - 5.8-6.1 QD1 LEU 41 - H VAL 26 far 0 98 0 - 8.3-11.5 QG2 VAL 49 - H VAL 26 far 0 100 0 - 9.7-10.7 Violated in 16 structures by 0.07 A. Peak 6493 from nnoeabs.peaks (1.03, 7.25, 109.76 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.91: HB3 LEU 27 + H VAL 26 OK 71 71 100 100 4.7-5.0 1.8/6495=78, 4.0/93=77...(10) HB3 LEU 21 + H VAL 26 OK 69 87 85 93 4.1-5.7 3.0/6497=64, 3.1/6395=44...(7) Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (1.25, 7.25, 109.76 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.68: HB3 LEU 24 + H VAL 26 OK 68 68 100 100 3.5-4.1 1.8/6496=89, 4.6/1440=61...(13) QG2 THR 19 - H VAL 26 far 0 95 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6495 from nnoeabs.peaks (1.41, 7.25, 109.76 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.88: HB2 LEU 27 + H VAL 26 OK 88 89 100 100 4.1-4.5 4.0/93=78, 3.0/6539=64...(9) Violated in 0 structures by 0.00 A. Peak 6496 from nnoeabs.peaks (1.51, 7.25, 109.76 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 24 + H VAL 26 OK 98 99 100 99 2.8-3.7 1.8/6494=65, 85/1440=55...(12) Violated in 0 structures by 0.00 A. Peak 6497 from nnoeabs.peaks (3.38, 7.25, 109.76 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 21 + H VAL 26 OK 100 100 100 100 4.0-4.7 5991/6496=59...(14) HA VAL 50 - H VAL 26 far 0 97 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 6513 from nnoeabs.peaks (0.23, 6.76, 120.67 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + H LEU 27 OK 100 100 100 100 4.1-4.6 2.1/6398=84, 8198/877=76...(14) QD1 LEU 54 - H LEU 27 far 4 87 5 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 6514 from nnoeabs.peaks (1.90, 6.76, 120.67 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.60: HB2 LEU 21 + H LEU 27 OK 60 60 100 100 2.9-5.1 3.1/6398=60, 6520/876=54...(11) HB ILE 22 - H LEU 27 far 0 96 0 - 6.0-6.3 HB3 GLU 28 - H LEU 27 far 0 65 0 - 6.2-6.5 HB VAL 50 - H LEU 27 far 0 96 0 - 6.4-7.6 HB2 GLU 28 - H LEU 27 far 0 99 0 - 6.9-7.2 Violated in 4 structures by 0.10 A. Peak 6515 from nnoeabs.peaks (3.39, 6.76, 120.67 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.99: HA LEU 21 + H LEU 27 OK 99 99 100 100 4.1-4.8 3.0/6514=75...(10) HA VAL 50 + H LEU 27 OK 23 100 25 91 5.5-6.6 ~6924=39, 3.2/6917=39...(6) Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (3.91, 6.76, 120.67 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.78: HA2 GLY 25 + H LEU 27 OK 78 78 100 99 3.7-5.3 3.6/93=83, 3.0/6540=75...(5) HA THR 23 - H LEU 27 far 0 78 0 - 6.8-7.2 HA ARG 53 - H LEU 27 far 0 71 0 - 8.3-9.2 Violated in 13 structures by 0.30 A. Peak 6540 from nnoeabs.peaks (7.82, 6.76, 120.67 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: H GLY 25 + H LEU 27 OK 100 100 100 100 3.6-4.0 6479=97, 1440/93=75...(6) Violated in 1 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (8.31, 6.76, 120.67 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.98: H ILE 22 + H LEU 27 OK 98 98 100 100 4.4-5.0 3.0/6423=81, 6429/876=58...(9) Violated in 4 structures by 0.01 A. Peak 6542 from nnoeabs.peaks (0.59, 8.50, 124.97 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.73: QG1 VAL 50 + H GLU 28 OK 73 73 100 99 4.3-5.3 2.1/6543=81...(8) QG1 VAL 26 - H GLU 28 far 0 78 0 - 7.2-7.4 Violated in 7 structures by 0.09 A. Peak 6543 from nnoeabs.peaks (1.14, 8.50, 124.97 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 50 + H GLU 28 OK 96 99 100 97 3.8-4.7 6924/99=69, 2.1/6542=68...(5) HB3 LEU 54 - H GLU 28 far 0 95 0 - 8.9-9.7 Violated in 4 structures by 0.02 A. Peak 6545 from nnoeabs.peaks (7.30, 10.21, 131.78 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.97: HD1 TRP 20 + HE1 TRP 20 OK 97 97 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 6551 from nnoeabs.peaks (1.44, 10.21, 131.78 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 24 + HE1 TRP 20 OK 98 98 100 100 2.7-3.4 2.1/6387=97, 2.1/6386=95...(16) HG3 ARG 57 - HE1 TRP 20 far 10 68 15 - 5.9-6.9 QB ALA 122 - HE1 TRP 20 far 6 63 10 - 5.5-7.1 HG2 LYS 119 - HE1 TRP 20 far 0 85 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (0.92, 8.61, 118.55 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 22 + H SER 29 OK 99 100 100 99 3.8-4.4 6426=75, 6573/2.9=56...(11) QD1 LEU 27 - H SER 29 far 0 99 0 - 4.7-5.6 QD2 LEU 27 - H SER 29 far 0 100 0 - 5.8-6.2 QD1 LEU 41 - H SER 29 far 0 95 0 - 9.9-11.6 Violated in 20 structures by 0.42 A. Peak 6570 from nnoeabs.peaks (0.81, 8.61, 118.55 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.96: QD1 ILE 22 + H SER 29 OK 96 96 100 100 4.1-4.5 6574/2.9=74, 6424=73...(11) HG13 ILE 22 - H SER 29 far 4 71 5 - 5.0-5.3 Violated in 20 structures by 0.28 A. Peak 6610 from nnoeabs.peaks (1.95, 7.41, 116.61 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.96: HB3 PRO 30 + H LYS 32 OK 96 100 100 96 2.2-4.0 1.8/6611=60, 2.3/6581=52...(8) Violated in 4 structures by 0.08 A. Peak 6611 from nnoeabs.peaks (2.14, 7.41, 116.61 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HB2 PRO 30 + H LYS 32 OK 98 99 100 100 2.2-4.2 1.8/6610=85, 6582=71...(7) Violated in 8 structures by 0.04 A. Peak 6612 from nnoeabs.peaks (3.87, 7.41, 116.61 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.99: HA THR 33 + H LYS 32 OK 99 100 100 99 4.9-5.2 2.9/128=76, ~129=50...(9) HB THR 33 - H LYS 32 far 0 100 0 - 6.3-6.5 HA THR 19 - H LYS 32 far 0 78 0 - 7.6-11.4 HB2 SER 35 - H LYS 32 far 0 99 0 - 9.7-12.3 HA GLU 15 - H LYS 32 far 0 92 0 - 9.8-12.3 Violated in 20 structures by 0.21 A. Peak 6661 from nnoeabs.peaks (0.51, 7.88, 119.17 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 34 + H ASP 36 OK 99 99 100 99 1.9-4.0 6622=81, 6625/2.9=63...(7) Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (1.46, 8.52, 118.38 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 14 + H GLU 38 OK 100 100 100 100 2.9-3.6 6707/3.0=67, 6307/146=50...(17) Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (5.10, 8.52, 118.38 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 36 + H GLU 38 OK 99 100 100 99 3.1-3.7 6693/151=67...(9) Violated in 0 structures by 0.00 A. Peak 6729 from nnoeabs.peaks (2.86, 8.09, 108.32 ppm; 4.62 A): 4 out of 7 assignments used, quality = 0.95: HB2 ASP 36 + H GLY 39 OK 71 85 100 84 3.1-5.4 1.8/8490=61...(4) HB2 ASN 79 + HD22 ASN 79 OK 50 50 100 100 3.4-4.0 3.5=100 HB2 TYR 67 + HD22 ASN 79 OK 43 44 100 98 1.9-3.3 3.8/7207=52, 2.6/4816=45...(19) HB3 TYR 67 + HD22 ASN 79 OK 43 44 100 98 3.0-5.0 3.8/7207=52, 2.6/4816=45...(17) HG CYS 52 - HD22 ASN 79 far 0 60 0 - 5.8-9.1 HB3 PHE 107 - H GLY 39 far 0 90 0 - 6.7-8.4 HB3 ASN 12 - H GLY 39 far 0 73 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (0.91, 8.09, 108.32 ppm; 4.67 A): 2 out of 9 assignments used, quality = 0.70: QG2 VAL 49 + HD22 ASN 79 OK 59 59 100 100 2.7-3.8 7381/1.7=96...(20) HB2 GLN 42 + H GLY 39 OK 28 99 30 93 5.0-7.7 6013/2.9=64, ~6015=45...(5) QD2 LEU 41 - H GLY 39 poor 17 78 30 73 4.9-6.5 4.3/1585=57...(4) QG1 VAL 49 - HD22 ASN 79 poor 17 31 55 - 4.4-6.0 QD1 LEU 41 - H GLY 39 far 12 81 15 - 4.3-7.1 QD1 ILE 63 - HD22 ASN 79 far 0 29 0 - 7.8-9.4 QD2 LEU 27 - H GLY 39 far 0 96 0 - 8.3-9.2 QD1 LEU 27 - H GLY 39 far 0 92 0 - 9.1-10.4 QG2 VAL 115 - H GLY 39 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (1.47, 8.09, 108.32 ppm; 5.26 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 14 + H GLY 39 OK 98 99 100 100 4.6-5.5 6704/152=80, 6308/154=72...(9) HB3 GLU 75 + HD22 ASN 79 OK 31 41 100 76 3.3-5.0 7315/7267=37...(10) HB3 LEU 45 - HD22 ASN 79 far 0 41 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (0.50, 8.49, 123.07 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + H PHE 40 OK 100 100 100 100 3.8-4.2 6639/938=62, 6638/937=60...(14) Violated in 18 structures by 0.13 A. Peak 6737 from nnoeabs.peaks (1.66, 8.49, 123.07 ppm; 5.00 A): 2 out of 5 assignments used, quality = 0.79: HB3 GLN 42 + H PHE 40 OK 66 81 90 91 4.8-7.5 4.0/1582=68, 6015/3.6=52...(4) HB3 LEU 41 + H PHE 40 OK 40 100 40 100 4.8-6.3 945/1449=89...(8) HG3 GLN 42 - H PHE 40 poor 16 63 25 - 4.6-8.3 HB ILE 34 - H PHE 40 far 0 97 0 - 6.7-7.3 HG LEU 27 - H PHE 40 far 0 100 0 - 9.4-10.9 Violated in 6 structures by 0.04 A. Peak 6738 from nnoeabs.peaks (1.97, 8.49, 123.07 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.84: HB2 GLU 38 + H PHE 40 OK 66 68 100 96 4.8-5.3 3.0/6003=84, 4.4/1448=75 HB2 LEU 41 + H PHE 40 OK 55 92 60 99 4.5-6.3 4.1/1449=81...(7) HG LEU 45 - H PHE 40 far 0 100 0 - 8.0-10.7 HB3 PRO 30 - H PHE 40 far 0 83 0 - 8.1-10.5 Violated in 2 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (2.22, 8.49, 123.07 ppm; 5.02 A): 2 out of 5 assignments used, quality = 0.99: HB3 PRO 37 + H PHE 40 OK 97 99 100 99 4.8-5.4 2.3/1581=94...(6) HG2 PRO 37 + H PHE 40 OK 63 81 85 91 5.6-6.2 3.8/1581=74...(4) HG3 GLU 38 - H PHE 40 far 4 87 5 - 5.8-6.7 HG2 GLU 38 - H PHE 40 far 0 89 0 - 6.1-7.0 HG3 GLU 15 - H PHE 40 far 0 63 0 - 8.1-10.1 Violated in 2 structures by 0.00 A. Peak 6758 from nnoeabs.peaks (6.77, 8.54, 122.77 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.90: HZ PHE 107 + H LEU 41 OK 90 90 100 100 4.0-4.5 4775/945=68, 4773/944=67...(11) HE21 GLN 42 - H LEU 41 far 0 99 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 6770 from nnoeabs.peaks (6.98, 8.05, 119.04 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + H GLN 42 OK 100 100 100 100 2.2-3.6 4767=100, 4784/3.0=77...(23) HD22 ASN 12 - H GLN 42 far 0 65 0 - 9.1-14.8 H LEU 101 - H GLN 42 far 0 93 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (7.21, 6.76, 108.88 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.73: QD PHE 107 + HE21 GLN 42 OK 73 73 100 99 2.6-5.4 6780/3.5=61...(8) QD TYR 102 - HE21 GLN 42 poor 19 97 20 - 5.0-8.7 QE PHE 40 - HE21 GLN 42 far 0 99 0 - 10.0-12.8 Violated in 3 structures by 0.02 A. Peak 6782 from nnoeabs.peaks (7.50, 6.76, 108.88 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.90: H GLY 104 + HE21 GLN 42 OK 70 71 100 99 2.9-5.0 7778=68, 3.0/6798=63...(8) H ALA 43 + HE21 GLN 42 OK 65 100 65 100 4.0-7.0 180/3.5=80, 178/4.4=71...(10) H LYS 109 - HE21 GLN 42 far 0 76 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (7.50, 6.62, 108.88 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.82: H GLY 104 + HE22 GLN 42 OK 71 71 100 100 3.1-4.8 7779=69, 3.0/6796=65...(9) H ALA 43 + HE22 GLN 42 OK 40 100 40 100 4.4-7.1 180/3.5=82, 178/4.4=73...(9) H LYS 109 - HE22 GLN 42 far 0 76 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (1.34, 8.05, 119.04 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 43 + H GLN 42 OK 99 99 100 100 4.2-4.5 6817=99, 2862/175=83...(13) QG2 THR 17 - H GLN 42 far 0 96 0 - 6.2-7.3 HG3 LYS 46 - H GLN 42 far 0 96 0 - 7.9-9.1 HG2 LYS 46 - H GLN 42 far 0 96 0 - 9.2-9.9 Violated in 4 structures by 0.01 A. Peak 6789 from nnoeabs.peaks (0.99, 6.76, 108.88 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 101 + HE21 GLN 42 OK 100 100 100 100 1.8-4.4 7722=100, 7723/1.7=81...(11) Violated in 0 structures by 0.00 A. Peak 6790 from nnoeabs.peaks (1.34, 6.76, 108.88 ppm; 4.85 A): 3 out of 4 assignments used, quality = 0.96: HG3 LYS 46 + HE21 GLN 42 OK 92 99 95 98 3.3-6.9 6793/1.7=55, ~6794=50...(6) HG2 LYS 46 + HE21 GLN 42 OK 29 99 30 97 4.6-8.5 ~6794=50, ~8624=46...(6) QB ALA 43 + HE21 GLN 42 OK 28 100 30 92 4.5-7.3 6785/736=43, 6806/4.4=35...(7) QG2 THR 17 - HE21 GLN 42 far 0 99 0 - 9.2-11.3 Violated in 3 structures by 0.01 A. Peak 6791 from nnoeabs.peaks (1.47, 6.76, 108.88 ppm; 4.89 A): 2 out of 5 assignments used, quality = 0.70: HD2 LYS 46 + HE21 GLN 42 OK 58 99 60 98 3.7-7.5 6794/1.7=82, ~8625=54...(6) HB3 LEU 101 + HE21 GLN 42 OK 29 65 45 97 5.0-8.0 3.1/7722=81, ~7723=51...(4) HB3 LEU 45 - HE21 GLN 42 poor 18 90 20 - 4.8-8.5 QB ALA 14 - HE21 GLN 42 far 0 100 0 - 8.5-10.5 HG2 LYS 109 - HE21 GLN 42 far 0 93 0 - 9.8-13.1 Violated in 11 structures by 0.31 A. Peak 6792 from nnoeabs.peaks (0.99, 6.62, 108.88 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 101 + HE22 GLN 42 OK 100 100 100 100 2.5-5.1 7723=97, 7722/1.7=93...(12) Violated in 4 structures by 0.05 A. Peak 6793 from nnoeabs.peaks (1.33, 6.62, 108.88 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.89: HG3 LYS 46 + HE22 GLN 42 OK 84 100 85 99 3.4-6.5 2.9/6794=70, 2.9/6795=60...(6) QB ALA 43 + HE22 GLN 42 OK 33 100 35 94 4.6-7.6 6785/5.5=41, 6806/4.4=36...(8) HG2 LYS 46 - HE22 GLN 42 far 10 100 10 - 4.8-8.0 Violated in 15 structures by 0.10 A. Peak 6794 from nnoeabs.peaks (1.47, 6.62, 108.88 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.42: HD2 LYS 46 + HE22 GLN 42 OK 42 93 45 99 4.2-7.3 8624=74, 1.8/8625=64...(6) HB3 LEU 45 - HE22 GLN 42 far 0 78 0 - 5.9-9.6 HG2 LYS 109 - HE22 GLN 42 far 0 99 0 - 8.5-13.8 QB ALA 14 - HE22 GLN 42 far 0 99 0 - 9.3-11.0 Violated in 18 structures by 1.10 A. Peak 6795 from nnoeabs.peaks (2.01, 6.62, 108.88 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.92: HB2 LYS 46 + HE22 GLN 42 OK 92 97 95 99 2.1-8.0 3.5/6794=73, 3.5/8625=64...(7) HB3 GLN 103 - HE22 GLN 42 far 4 71 5 - 6.1-8.2 HB2 LEU 41 - HE22 GLN 42 far 0 71 0 - 7.6-10.6 HG LEU 114 - HE22 GLN 42 far 0 63 0 - 9.6-13.0 Violated in 9 structures by 0.33 A. Peak 6796 from nnoeabs.peaks (3.88, 6.62, 108.88 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.65: HA3 GLY 104 + HE22 GLN 42 OK 65 65 100 100 1.9-4.8 3.0/7779=70, 6798/1.7=65...(8) Violated in 0 structures by 0.00 A. Peak 6797 from nnoeabs.peaks (3.72, 6.76, 108.88 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 104 + HE21 GLN 42 OK 100 100 100 100 2.0-4.1 8390=99, 1.8/6798=85...(7) Violated in 0 structures by 0.00 A. Peak 6798 from nnoeabs.peaks (3.87, 6.76, 108.88 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.96: HA3 GLY 104 + HE21 GLN 42 OK 96 97 100 100 2.3-4.5 1.8/8390=80, 3.0/7778=73...(7) HA LEU 77 - HE21 GLN 42 far 0 60 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 6802 from nnoeabs.peaks (3.50, 7.50, 118.06 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: HB3 SER 44 + H ALA 43 OK 97 98 100 99 4.6-5.0 963/183=83, 6026/1595=61...(5) HA VAL 18 - H ALA 43 far 0 65 0 - 9.2-10.5 Violated in 4 structures by 0.00 A. Peak 6818 from nnoeabs.peaks (6.91, 7.95, 112.45 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.88: H LYS 46 + H SER 44 OK 88 89 100 99 3.7-4.3 190/1453=73, 6862/3.6=58...(8) Violated in 0 structures by 0.00 A. Peak 6820 from nnoeabs.peaks (3.27, 7.95, 112.45 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 6821 from nnoeabs.peaks (1.98, 7.95, 112.45 ppm; 4.45 A): 3 out of 4 assignments used, quality = 0.91: HG LEU 45 + H SER 44 OK 77 99 85 91 3.6-6.4 2898/1453=60...(8) HB2 LEU 41 + H SER 44 OK 48 100 50 96 5.1-5.9 3.0/1603=73, 4.2/1602=54...(7) HB2 LYS 46 + H SER 44 OK 29 85 35 97 4.8-5.7 6808/185=57, 194/6818=51...(9) HG LEU 114 - H SER 44 far 0 100 0 - 9.9-10.7 Violated in 3 structures by 0.01 A. Peak 6822 from nnoeabs.peaks (1.76, 7.95, 112.45 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.99: HB2 LEU 45 + H SER 44 OK 96 98 100 98 4.2-4.9 4.0/1453=68...(9) HB3 LYS 46 + H SER 44 OK 64 97 70 95 4.7-6.1 4.0/6818=52, 6865/3.6=44...(8) HG2 GLN 42 - H SER 44 poor 20 100 20 - 4.6-7.4 HB2 PRO 37 - H SER 44 far 0 73 0 - 8.4-9.9 HG3 PRO 30 - H SER 44 far 0 100 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (1.66, 7.95, 112.45 ppm; 4.59 A): 3 out of 5 assignments used, quality = 0.89: HB3 LEU 41 + H SER 44 OK 68 100 70 97 5.0-5.7 3.0/1603=76, 4.2/1602=57...(7) HB3 GLN 42 + H SER 44 OK 56 81 75 93 4.7-6.3 4.6/183=61, 4.0/1602=59 HG3 GLN 42 + H SER 44 OK 23 63 45 81 4.5-6.4 3.9/1601=50, 5.2/1602=45 HG LEU 27 - H SER 44 far 0 100 0 - 7.0-7.9 HG LEU 51 - H SER 44 far 0 76 0 - 7.3-8.2 Violated in 3 structures by 0.02 A. Peak 6824 from nnoeabs.peaks (0.92, 7.95, 112.45 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.80: QD1 LEU 27 + H SER 44 OK 80 97 95 87 4.1-5.0 6827/2.9=61, 6829/962=30...(6) QD2 LEU 27 - H SER 44 poor 20 99 20 - 4.4-5.4 QD2 LEU 41 - H SER 44 poor 17 68 30 84 4.6-5.6 4.1/1603=46, 4.9/1602=35...(7) QD1 LEU 41 - H SER 44 far 4 89 5 - 4.8-6.8 HB2 GLN 42 - H SER 44 far 0 100 0 - 5.5-6.4 QG2 VAL 49 - H SER 44 far 0 100 0 - 8.4-9.6 Violated in 20 structures by 0.48 A. Peak 6837 from nnoeabs.peaks (0.97, 7.78, 117.28 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.82: QD1 LEU 101 + H LEU 45 OK 82 83 100 99 3.6-4.2 7725=50, 7721/190=49...(13) QG1 VAL 18 - H LEU 45 far 0 85 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (1.35, 7.78, 117.28 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.88: QB ALA 43 + H LEU 45 OK 88 89 100 100 4.1-4.7 6815=67, 3.6/1453=67...(10) HG3 LYS 46 - H LEU 45 far 0 78 0 - 6.0-7.1 HG2 LYS 46 - H LEU 45 far 0 78 0 - 6.4-7.1 QG2 THR 17 - H LEU 45 far 0 78 0 - 6.9-7.8 Violated in 10 structures by 0.11 A. Peak 6858 from nnoeabs.peaks (1.00, 6.90, 121.36 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 101 + H LYS 46 OK 94 95 100 100 2.7-3.6 7721=86, 6859/2.9=70...(16) HB3 LEU 27 - H LYS 46 far 0 99 0 - 8.6-9.7 QG1 VAL 18 - H LYS 46 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (3.92, 6.90, 121.36 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 43 + H LYS 46 OK 100 100 100 100 3.2-4.0 6812=72, 6805/973=60...(12) Violated in 0 structures by 0.00 A. Peak 6863 from nnoeabs.peaks (4.06, 6.90, 121.36 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.99: HA SER 44 + H LYS 46 OK 99 99 100 99 3.9-4.6 3.6/190=80, 6819=78...(8) HA TYR 102 + H LYS 46 OK 27 92 30 98 5.2-6.2 7746/2.9=59, 7747/194=50...(9) Violated in 0 structures by 0.00 A. Peak 6870 from nnoeabs.peaks (0.92, 7.92, 110.25 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.82: QG2 VAL 49 + H ASP 47 OK 82 100 95 87 4.8-5.9 992/6894=64, 6873/983=54 QD1 LEU 27 - H ASP 47 far 0 100 0 - 6.4-7.4 HB2 GLN 42 - H ASP 47 far 0 100 0 - 7.4-9.0 QD2 LEU 27 - H ASP 47 far 0 100 0 - 7.6-8.9 QD1 LEU 41 - H ASP 47 far 0 97 0 - 8.1-10.7 Violated in 20 structures by 0.52 A. Peak 6876 from nnoeabs.peaks (2.85, 7.77, 103.67 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.63: HB2 ASN 79 + H GLY 48 OK 63 97 65 100 5.4-6.0 6888/3.0=75, 8341=74...(14) HG CYS 52 - H GLY 48 far 0 100 0 - 6.7-10.1 HB2 TYR 67 - H GLY 48 far 0 93 0 - 7.7-9.2 HB3 TYR 67 - H GLY 48 far 0 93 0 - 8.5-10.8 Violated in 20 structures by 0.81 A. Peak 6877 from nnoeabs.peaks (2.17, 7.77, 103.67 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.99: HG12 ILE 80 + H GLY 48 OK 92 97 95 100 4.2-5.8 2.1/6878=77, 8350/3.0=52...(13) HB VAL 49 + H GLY 48 OK 86 95 100 92 4.5-5.0 3.9/1457=62, 2.1/6880=43...(7) HB VAL 26 - H GLY 48 far 0 81 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6878 from nnoeabs.peaks (1.27, 7.77, 103.67 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 80 + H GLY 48 OK 99 99 100 100 3.9-5.2 7395=75, 7418/6879=58...(20) QG2 ILE 80 - H GLY 48 far 5 99 5 - 5.4-6.7 Violated in 5 structures by 0.08 A. Peak 6879 from nnoeabs.peaks (1.02, 7.77, 103.67 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.88: QD2 LEU 101 + H GLY 48 OK 88 90 100 97 3.9-4.9 7418/6878=67...(9) HB3 LEU 27 - H GLY 48 far 0 98 0 - 8.2-9.5 Violated in 1 structures by 0.00 A. Peak 6880 from nnoeabs.peaks (0.90, 7.77, 103.67 ppm; 4.58 A): 2 out of 7 assignments used, quality = 0.90: QG2 VAL 49 + H GLY 48 OK 75 78 100 95 4.1-4.5 4.0/1457=58, 6873/209=35...(10) HG13 ILE 80 + H GLY 48 OK 60 60 100 99 3.8-5.5 2.1/6878=74, ~6883=41...(13) QG1 VAL 49 - H GLY 48 far 0 90 0 - 5.5-5.9 QD1 LEU 27 - H GLY 48 far 0 63 0 - 6.8-7.9 QD2 LEU 27 - H GLY 48 far 0 71 0 - 7.8-9.0 HB2 GLN 42 - H GLY 48 far 0 85 0 - 8.3-10.5 QD2 LEU 41 - H GLY 48 far 0 98 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 6881 from nnoeabs.peaks (0.62, 7.77, 103.67 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 51 + H GLY 48 OK 99 100 100 99 3.3-3.9 6935/3.0=77, 6891/3.0=62...(11) QD1 LEU 45 - H GLY 48 far 12 78 15 - 5.2-6.7 QG2 VAL 26 - H GLY 48 far 0 100 0 - 8.0-8.9 QG1 VAL 26 - H GLY 48 far 0 97 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (8.24, 7.92, 110.25 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.86: H VAL 49 + H ASP 47 OK 86 97 100 89 4.4-5.0 211/207=62, 992/6870=62 Violated in 7 structures by 0.05 A. Peak 6896 from nnoeabs.peaks (1.15, 8.25, 122.68 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 50 + H VAL 49 OK 96 96 100 100 4.1-4.5 6918=96, 8493/991=82...(5) HB3 LEU 54 - H VAL 49 far 0 98 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6898 from nnoeabs.peaks (2.87, 8.25, 122.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.68: HB2 ASN 79 + H VAL 49 OK 68 68 100 100 3.7-4.9 3.5/6910=69, 6882/3.6=65...(10) HG CYS 52 - H VAL 49 far 13 89 15 - 5.4-8.4 Violated in 0 structures by 0.00 A. Peak 6910 from nnoeabs.peaks (7.41, 8.25, 122.68 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 79 + H VAL 49 OK 100 100 100 100 2.8-5.6 8145=88, 7381/992=80...(10) H SER 72 - H VAL 49 far 0 97 0 - 8.6-12.2 H GLU 75 - H VAL 49 far 0 96 0 - 9.4-10.5 Violated in 1 structures by 0.04 A. Peak 6944 from nnoeabs.peaks (0.76, 7.57, 116.46 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 66 + H CYS 52 OK 97 97 100 100 3.5-4.5 7197=82, 7191/1007=64...(9) QG2 ILE 63 - H CYS 52 far 15 100 15 - 4.9-6.2 QD1 LEU 84 - H CYS 52 far 0 92 0 - 8.0-9.2 QD1 LEU 91 - H CYS 52 far 0 85 0 - 9.7-10.8 Violated in 2 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (0.92, 7.57, 116.46 ppm; 4.65 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 49 + H CYS 52 OK 86 100 100 86 5.3-5.5 3031/1616=72...(5) QD1 ILE 63 + H CYS 52 OK 77 81 95 100 4.6-5.6 7129=75, 6947/3.0=74...(13) QD1 LEU 55 - H CYS 52 far 0 92 0 - 7.4-7.9 QD1 LEU 117 - H CYS 52 far 0 97 0 - 7.9-9.3 QD1 LEU 27 - H CYS 52 far 0 99 0 - 8.2-9.0 QD2 LEU 27 - H CYS 52 far 0 100 0 - 8.6-9.8 QD1 LEU 41 - H CYS 52 far 0 96 0 - 9.3-12.5 Violated in 12 structures by 0.07 A. Peak 6946 from nnoeabs.peaks (2.86, 7.57, 116.46 ppm; 3.33 A): 2 out of 4 assignments used, quality = 0.70: HG CYS 52 + H CYS 52 OK 54 96 65 87 2.9-4.7 3.4/1008=43, 3.4/1007=39...(8) HB2 ASN 79 + H CYS 52 OK 34 81 70 61 3.1-4.8 6897/1616=16...(11) HB2 TYR 67 - H CYS 52 far 0 71 0 - 7.2-9.7 HB3 TYR 67 - H CYS 52 far 0 71 0 - 8.7-11.1 Violated in 10 structures by 0.02 A. Peak 6960 from nnoeabs.peaks (1.13, 8.54, 120.08 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + H ARG 53 OK 99 100 100 99 4.9-5.4 3063/1620=72...(7) HB3 LEU 54 + H ARG 53 OK 67 81 90 92 5.3-5.7 4.0/1462=71, 4.6/1629=48...(5) QD2 LEU 117 - H ARG 53 far 0 100 0 - 6.7-7.3 QG2 THR 62 - H ARG 53 far 0 68 0 - 8.7-9.9 Violated in 16 structures by 0.06 A. Peak 6961 from nnoeabs.peaks (0.90, 8.54, 120.08 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.92: QG1 VAL 49 + H ARG 53 OK 92 92 100 100 3.7-4.2 8407=92, 6903/1014=59...(13) QG2 VAL 49 - H ARG 53 far 0 76 0 - 5.6-6.2 QD1 LEU 117 - H ARG 53 far 0 96 0 - 7.9-9.1 QD1 LEU 27 - H ARG 53 far 0 60 0 - 8.0-9.0 HG13 ILE 80 - H ARG 53 far 0 63 0 - 8.5-9.6 QD2 LEU 27 - H ARG 53 far 0 68 0 - 8.5-9.7 QD2 LEU 59 - H ARG 53 far 0 92 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (0.74, 8.54, 120.08 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.29: QG2 ILE 63 + H ARG 53 OK 29 81 40 89 4.7-6.1 7142/233=45, 7144/4.4=40...(8) QD1 LEU 114 - H ARG 53 far 0 90 0 - 8.6-9.6 Violated in 20 structures by 0.94 A. Peak 6963 from nnoeabs.peaks (0.60, 8.54, 120.08 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 26 + H ARG 53 OK 96 96 100 100 4.2-4.7 8235=58, 6505/3.0=58...(15) QG2 VAL 26 - H ARG 53 far 0 71 0 - 5.3-6.0 QD1 LEU 51 - H ARG 53 far 0 78 0 - 6.3-6.8 Violated in 16 structures by 0.14 A. Peak 6996 from nnoeabs.peaks (0.62, 8.94, 121.12 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + H LEU 54 OK 99 100 100 99 3.4-3.9 8231=55, 6510/3.0=52...(17) QG1 VAL 26 + H LEU 54 OK 99 99 100 100 2.7-3.4 6506/3.0=57, 8236=49...(22) QD1 LEU 45 - H LEU 54 far 0 71 0 - 6.2-8.5 QD1 LEU 51 - H LEU 54 far 0 100 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (7.11, 8.12, 118.27 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 83 + H LEU 55 OK 99 100 100 99 2.7-4.3 7002/1027=57...(9) HE ARG 53 - H LEU 55 far 0 76 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 7006 from nnoeabs.peaks (0.63, 8.12, 118.27 ppm; 4.42 A): 2 out of 5 assignments used, quality = 0.97: QG1 VAL 26 + H LEU 55 OK 93 93 100 99 4.4-4.8 6506/3.6=64, 8236/243=47...(11) QG2 VAL 26 + H LEU 55 OK 59 100 60 98 5.0-5.5 6510/3.6=64, 8231/243=55...(7) QD1 LEU 51 - H LEU 55 far 0 100 0 - 6.6-7.3 QD1 LEU 21 - H LEU 55 far 0 63 0 - 7.0-7.7 QD1 LEU 45 - H LEU 55 far 0 85 0 - 7.4-9.0 Violated in 2 structures by 0.00 A. Peak 7021 from nnoeabs.peaks (1.61, 7.62, 116.71 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.98: HG12 ILE 63 + H GLU 56 OK 98 99 100 99 3.5-4.9 7133=68, 1.8/7132=62...(12) HG2 ARG 57 - H GLU 56 poor 15 60 55 44 3.8-7.2 3315/4.6=20...(7) HB2 LEU 59 - H GLU 56 far 5 92 5 - 5.3-5.9 HG2 ARG 53 - H GLU 56 far 0 100 0 - 5.5-7.0 HG LEU 51 - H GLU 56 far 0 71 0 - 9.1-9.6 Violated in 7 structures by 0.08 A. Peak 7030 from nnoeabs.peaks (0.75, 7.62, 116.71 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.52: QG2 ILE 63 + H GLU 56 OK 52 97 55 98 5.1-6.1 3.2/7021=59, 3.2/7132=57...(9) QG2 VAL 66 - H GLU 56 far 11 76 15 - 5.5-7.6 QD1 LEU 91 - H GLU 56 far 0 99 0 - 7.2-8.2 QD2 LEU 93 - H GLU 56 far 0 100 0 - 8.8-10.1 QD1 LEU 114 - H GLU 56 far 0 68 0 - 9.4-9.9 Violated in 20 structures by 0.85 A. Peak 7031 from nnoeabs.peaks (0.99, 7.59, 117.24 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 58 + H ARG 57 OK 99 100 100 99 4.3-5.3 3375/1466=78...(8) QD1 LEU 58 + H ARG 57 OK 89 97 95 97 5.0-5.7 4.8/1466=61...(6) HB3 LEU 27 - H ARG 57 far 0 90 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (0.62, 7.59, 117.24 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 26 + H ARG 57 OK 98 99 100 100 3.5-3.9 6506/1639=52...(20) QG2 VAL 26 - H ARG 57 far 0 100 0 - 5.3-5.8 QD1 LEU 51 - H ARG 57 far 0 100 0 - 9.8-10.6 QD1 LEU 45 - H ARG 57 far 0 71 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 7033 from nnoeabs.peaks (0.22, 7.59, 117.24 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + H ARG 57 OK 100 100 100 100 4.1-5.0 6976=96, 3206/1639=79...(14) QD2 LEU 21 - H ARG 57 far 0 89 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (8.66, 7.59, 117.24 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.98: H LEU 59 + H ARG 57 OK 98 99 100 100 3.9-4.2 271/1466=85, 7070/3.6=68...(9) Violated in 0 structures by 0.00 A. Peak 7052 from nnoeabs.peaks (0.86, 7.72, 117.75 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.87: QD2 LEU 59 + H LEU 58 OK 72 83 100 87 4.0-5.3 4.6/271=64, 7056/1047=27...(5) QD1 LEU 59 + H LEU 58 OK 53 83 70 91 5.3-5.9 4.6/271=64, 7056/1047=27...(7) QD2 LEU 126 - H LEU 58 far 5 97 5 - 5.1-8.8 QD2 LEU 55 - H LEU 58 far 0 93 0 - 5.9-6.6 QD1 ILE 124 - H LEU 58 far 0 71 0 - 7.3-8.3 QD2 LEU 114 - H LEU 58 far 0 97 0 - 8.7-9.4 Violated in 6 structures by 0.03 A. Peak 7053 from nnoeabs.peaks (0.64, 7.72, 117.75 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.83: QD2 LEU 24 + H LEU 58 OK 83 83 100 100 4.0-4.6 8506/1049=76, 6478=73...(8) QG2 VAL 26 - H LEU 58 far 0 87 0 - 6.5-7.1 QD1 LEU 21 - H LEU 58 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (0.22, 7.72, 117.75 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 54 + H LEU 58 OK 99 99 100 100 4.1-4.9 6975=78, 7068/1049=62...(15) QD2 LEU 21 - H LEU 58 far 0 97 0 - 6.9-7.3 Violated in 14 structures by 0.14 A. Peak 7069 from nnoeabs.peaks (3.76, 7.72, 117.75 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 54 + H LEU 58 OK 96 97 100 98 4.9-5.5 3206/7054=68...(6) HA CYS 87 - H LEU 58 far 0 100 0 - 8.2-9.4 HB3 SER 90 - H LEU 58 far 0 73 0 - 9.4-10.2 Violated in 19 structures by 0.21 A. Peak 7070 from nnoeabs.peaks (4.17, 8.67, 119.71 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 56 + H LEU 59 OK 99 100 100 99 3.1-3.5 8300=86, 2.9/7081=62...(7) HA3 GLY 61 - H LEU 59 far 0 65 0 - 7.4-7.9 HA ILE 63 - H LEU 59 far 0 60 0 - 8.2-9.3 HA PHE 83 - H LEU 59 far 0 85 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 7071 from nnoeabs.peaks (4.07, 8.67, 119.71 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 55 + H LEU 59 OK 94 95 100 100 3.7-4.6 6999=74, 8573/271=64...(12) HA LEU 24 - H LEU 59 far 0 65 0 - 9.3-10.1 Violated in 1 structures by 0.01 A. Peak 7072 from nnoeabs.peaks (3.55, 8.67, 119.71 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 60 + H LEU 59 OK 100 100 100 100 3.8-4.1 1.8/7073=84, 7093=82...(7) HA ASN 118 - H LEU 59 far 0 100 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 7073 from nnoeabs.peaks (3.34, 8.67, 119.71 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 60 + H LEU 59 OK 100 100 100 100 3.0-3.3 7092=82, 8308/3.0=72...(9) HD2 ARG 57 - H LEU 59 far 0 73 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (2.04, 8.67, 119.71 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.42: HB2 GLU 56 + H LEU 59 OK 42 100 45 94 5.1-5.8 3.0/7070=66...(3) HG3 PRO 60 - H LEU 59 far 0 100 0 - 5.3-5.6 HB ILE 63 - H LEU 59 far 0 76 0 - 7.1-8.4 HB3 ARG 53 - H LEU 59 far 0 83 0 - 8.8-9.7 Violated in 20 structures by 0.96 A. Peak 7081 from nnoeabs.peaks (7.63, 8.67, 119.71 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.97: H GLU 56 + H LEU 59 OK 97 100 100 97 4.5-4.8 2.9/7070=61...(7) H ALA 122 - H LEU 59 far 0 68 0 - 9.1-11.8 Violated in 20 structures by 0.43 A. Peak 7087 from nnoeabs.peaks (1.10, 8.67, 119.71 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 62 - H LEU 59 far 0 99 0 - 6.0-6.7 QG2 VAL 120 - H LEU 59 far 0 81 0 - 6.6-7.9 Violated in 20 structures by 1.21 A. Peak 7094 from nnoeabs.peaks (0.85, 8.33, 116.84 ppm; 4.85 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 55 + H THR 62 OK 82 100 90 92 5.0-5.8 7117/1065=46...(9) QD1 LEU 59 + H THR 62 OK 80 99 95 85 5.0-5.8 7117/1065=38...(5) Violated in 10 structures by 0.06 A. Peak 7095 from nnoeabs.peaks (0.95, 8.33, 116.84 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 63 + H THR 62 OK 97 97 100 100 4.5-5.4 3533/1469=77...(10) QD1 LEU 55 + H THR 62 OK 76 90 100 85 4.7-5.7 2.1/7094=39...(9) QG2 ILE 124 - H THR 62 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (1.63, 8.33, 116.84 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.96: HB2 LEU 59 + H THR 62 OK 85 100 100 85 3.9-5.4 7078/4.0=59, 3.2/7094=29...(6) HG12 ILE 63 + H THR 62 OK 71 76 95 99 3.4-5.6 3.0/7098=71, 1.8/7097=59...(10) HG3 ARG 85 - H THR 62 far 0 83 0 - 9.5-13.9 HG2 ARG 53 - H THR 62 far 0 92 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (1.83, 8.33, 116.84 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.96: HG13 ILE 63 + H THR 62 OK 94 96 100 98 3.7-5.5 3.0/7098=73...(9) HB2 PRO 60 + H THR 62 OK 29 60 50 97 5.3-6.1 2.3/7100=87, 4.2/285=68 HG3 ARG 53 - H THR 62 far 0 100 0 - 9.4-12.5 HB3 ARG 57 - H THR 62 far 0 83 0 - 9.6-10.5 Violated in 10 structures by 0.03 A. Peak 7098 from nnoeabs.peaks (2.07, 8.33, 116.84 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.92: HB ILE 63 + H THR 62 OK 92 97 100 95 4.2-4.3 1068/1469=71...(9) HG3 PRO 60 - H THR 62 far 0 63 0 - 6.4-7.2 HG2 GLU 64 - H THR 62 far 0 100 0 - 7.5-9.9 HB2 ARG 57 - H THR 62 far 0 100 0 - 9.6-10.1 Violated in 18 structures by 0.04 A. Peak 7099 from nnoeabs.peaks (2.32, 8.33, 116.84 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.97: HG3 GLU 56 + H THR 62 OK 84 99 90 94 4.7-6.1 4.0/8299=55...(9) HB3 PRO 60 + H THR 62 OK 83 100 85 98 5.2-5.8 2.3/7100=90, 4.2/285=71...(4) HB3 GLU 82 - H THR 62 far 0 87 0 - 7.6-10.9 HB2 GLU 82 - H THR 62 far 0 87 0 - 8.7-10.9 Violated in 5 structures by 0.03 A. Peak 7100 from nnoeabs.peaks (4.48, 8.33, 116.84 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.82: HA PRO 60 + H THR 62 OK 82 97 100 85 3.5-3.9 278/285=60, 7024/8299=37...(6) HA SER 90 - H THR 62 far 0 92 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (10.09, 8.44, 121.79 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.93: H GLY 61 + H ILE 63 OK 93 100 100 93 2.9-4.7 285/1469=78...(5) Violated in 1 structures by 0.00 A. Peak 7134 from nnoeabs.peaks (2.29, 8.44, 121.79 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.76: HG3 GLU 56 + H ILE 63 OK 76 78 100 97 3.5-4.9 8303=58, 4.0/8302=55...(10) HB3 PRO 60 - H ILE 63 far 3 68 5 - 5.8-7.3 HB2 CYS 87 - H ILE 63 far 0 71 0 - 9.4-11.4 Violated in 1 structures by 0.00 A. Peak 7155 from nnoeabs.peaks (2.53, 9.24, 127.77 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.94: HG2 GLU 82 + H GLU 64 OK 94 95 100 100 2.8-4.6 1.8/8437=79, 8438=75...(8) Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (2.97, 9.24, 127.77 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.68: HG3 GLU 82 + H GLU 64 OK 68 68 100 100 3.3-5.6 1.8/7155=84, 8437=68...(8) Violated in 2 structures by 0.03 A. Peak 7159 from nnoeabs.peaks (6.99, 9.24, 127.77 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 7160 from nnoeabs.peaks (8.43, 7.21, 119.71 ppm; 5.06 A): 0 out of 2 assignments used, quality = 0.00: H ILE 63 - H LYS 65 far 15 100 15 - 5.6-7.1 H GLU 82 - H LYS 65 far 0 96 0 - 6.4-8.2 Violated in 20 structures by 1.08 A. Peak 7162 from nnoeabs.peaks (2.94, 7.21, 119.71 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.68: HG3 GLU 82 + H LYS 65 OK 68 99 70 99 3.2-5.5 1.8/7163=64, 7445=53...(11) Violated in 17 structures by 0.63 A. Peak 7163 from nnoeabs.peaks (2.51, 7.21, 119.71 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.90: HG2 GLU 82 + H LYS 65 OK 90 100 90 100 2.4-5.4 1.8/7162=85, 7444=68...(12) Violated in 4 structures by 0.14 A. Peak 7164 from nnoeabs.peaks (2.35, 7.21, 119.71 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.75: HB3 GLU 82 + H LYS 65 OK 52 97 55 98 4.6-6.1 3.0/7162=78, 3.0/7163=71...(7) HB2 GLU 82 + H LYS 65 OK 48 97 50 98 4.2-6.1 3.0/7162=78, 3.0/7163=71...(7) Violated in 13 structures by 0.24 A. Peak 7165 from nnoeabs.peaks (0.75, 7.21, 119.71 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.98: QG2 ILE 63 + H LYS 65 OK 98 99 100 99 1.8-3.2 7125=69, 295/299=39...(18) QG2 VAL 66 - H LYS 65 far 0 85 0 - 4.1-5.2 Violated in 6 structures by 0.01 A. Peak 7172 from nnoeabs.peaks (4.14, 7.21, 119.71 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.44: HA ILE 63 + H LYS 65 OK 44 99 45 99 3.7-5.0 7122=67, 293/299=64...(12) HB3 SER 78 - H LYS 65 far 0 89 0 - 6.6-10.1 HA PHE 83 - H LYS 65 far 0 100 0 - 7.6-9.6 HA SER 78 - H LYS 65 far 0 73 0 - 7.9-10.0 HA GLU 56 - H LYS 65 far 0 71 0 - 9.0-10.6 Violated in 19 structures by 0.79 A. Peak 7206 from nnoeabs.peaks (7.41, 9.60, 127.29 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.95: HD21 ASN 79 + H TYR 67 OK 95 100 95 100 1.9-6.2 8141=98, 1.7/7207=91...(9) H GLU 75 - H TYR 67 far 0 95 0 - 8.1-9.9 H SER 72 - H TYR 67 far 0 97 0 - 8.7-10.4 Violated in 10 structures by 0.15 A. Peak 7207 from nnoeabs.peaks (8.11, 9.60, 127.29 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: HD22 ASN 79 + H TYR 67 OK 97 98 100 99 2.0-4.8 8142=63, 1.7/7206=62...(11) Violated in 1 structures by 0.03 A. Peak 7208 from nnoeabs.peaks (0.93, 9.60, 127.29 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 49 + H TYR 67 OK 95 99 100 95 3.9-5.4 7383/7207=65...(8) QD1 ILE 63 - H TYR 67 far 0 93 0 - 6.5-8.0 Violated in 7 structures by 0.07 A. Peak 7209 from nnoeabs.peaks (3.93, 9.60, 127.29 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 68 + H TYR 67 OK 96 96 100 100 2.8-4.6 4.8=92, 7236/5686=55...(12) HD2 PRO 68 + H TYR 67 OK 93 93 100 100 3.3-4.8 4.8=92, ~8296=44...(11) HA SER 74 - H TYR 67 far 0 78 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (0.92, 8.26, 117.58 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.89: QG2 VAL 49 + H GLU 69 OK 89 100 95 94 4.3-5.3 7262/7244=57...(8) Violated in 20 structures by 0.46 A. Peak 7241 from nnoeabs.peaks (0.71, 8.26, 117.58 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 66 + H GLU 69 OK 96 97 100 100 4.9-5.5 7179/324=77, 7223/320=77...(11) HG3 GLU 75 - H GLU 69 far 0 100 0 - 7.1-9.3 Violated in 15 structures by 0.23 A. Peak 7242 from nnoeabs.peaks (2.85, 8.26, 117.58 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.93: HB3 TYR 67 + H GLU 69 OK 81 92 100 88 3.7-4.5 3.0/8736=64, 4.8/325=26...(6) HB2 TYR 67 + H GLU 69 OK 65 92 80 88 4.3-5.8 3.0/8736=64, 4.8/325=26...(6) HG CYS 52 - H GLU 69 far 0 100 0 - 8.3-13.1 HB2 ASN 79 - H GLU 69 far 0 97 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 7243 from nnoeabs.peaks (3.47, 8.26, 117.58 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 70 + H GLU 69 OK 99 99 100 100 3.9-4.1 7277=79, 1.8/7244=78...(12) Violated in 19 structures by 0.04 A. Peak 7244 from nnoeabs.peaks (3.61, 8.26, 117.58 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 70 + H GLU 69 OK 100 100 100 100 3.2-3.4 7274=76, 1.8/7243=71...(16) HA GLU 75 - H GLU 69 far 0 65 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (1.46, 9.10, 121.85 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 75 + H ARG 71 OK 100 100 100 100 3.0-4.4 8334=74, 3.0/8415=68...(12) HD2 LYS 46 - H ARG 71 far 0 100 0 - 8.1-14.6 HD2 LYS 65 - H ARG 71 far 0 96 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 7280 from nnoeabs.peaks (2.84, 9.10, 121.85 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.63: HB3 TYR 67 + H ARG 71 OK 53 100 70 76 5.1-6.5 8312/3.5=29, 7377/3.9=25...(6) HB2 TYR 67 + H ARG 71 OK 20 100 25 81 5.3-6.8 7461/331=32, 8312/3.5=29...(6) HB2 CYS 76 - H ARG 71 far 0 78 0 - 5.6-7.6 HB2 ASN 79 - H ARG 71 far 0 100 0 - 9.0-11.3 Violated in 20 structures by 0.39 A. Peak 7284 from nnoeabs.peaks (1.45, 7.42, 111.59 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.98: HB3 GLU 75 + H SER 72 OK 98 100 100 98 3.4-4.5 7279/1474=54...(10) HD2 LYS 46 - H SER 72 far 0 100 0 - 8.7-14.3 HD2 LYS 46 - HE21 GLN 105 far 0 91 0 - 9.3-15.8 HG2 LYS 109 - HE21 GLN 105 far 0 57 0 - 9.6-13.6 Violated in 13 structures by 0.09 A. Peak 7285 from nnoeabs.peaks (0.71, 7.42, 111.59 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.95: HG3 GLU 75 + H SER 72 OK 95 97 100 98 2.9-5.1 3.0/7284=80, 3.6/7287=57...(5) QD1 LEU 77 - H SER 72 far 0 73 0 - 7.3-8.5 QD1 LEU 77 - HE21 GLN 105 far 0 62 0 - 8.9-11.7 QG1 VAL 66 - H SER 72 far 0 89 0 - 8.9-10.6 Violated in 4 structures by 0.02 A. Peak 7287 from nnoeabs.peaks (3.59, 7.42, 111.59 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.94: HA GLU 75 + H SER 72 OK 94 100 95 99 5.2-6.3 3.0/7284=84, 3.6/7285=64...(9) HD2 PRO 70 - H SER 72 far 8 78 10 - 5.9-8.1 HA2 GLY 48 - H SER 72 far 0 99 0 - 8.2-12.8 Violated in 20 structures by 0.35 A. Peak 7297 from nnoeabs.peaks (0.70, 8.35, 111.98 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 77 + H SER 74 OK 99 99 100 100 3.6-4.5 7298/2.9=76, 7439/349=50...(16) HG3 GLU 75 + H SER 74 OK 29 99 35 84 4.7-6.3 1133/1477=67, ~7302=24...(6) Violated in 0 structures by 0.00 A. Peak 7304 from nnoeabs.peaks (2.12, 7.40, 122.83 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.93: HB3 PRO 70 + H GLU 75 OK 93 93 100 100 4.7-5.6 1.8/7305=81...(10) Violated in 18 structures by 0.22 A. Peak 7305 from nnoeabs.peaks (2.25, 7.40, 122.83 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 70 + H GLU 75 OK 100 100 100 100 4.3-5.5 1.8/7304=78, 7322/356=63...(11) Violated in 5 structures by 0.09 A. Peak 7306 from nnoeabs.peaks (2.84, 7.40, 122.83 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.73: HB2 CYS 76 + H GLU 75 OK 73 76 100 96 4.3-4.8 4.0/356=72, 4.7/1645=46...(7) HB3 TYR 67 - H GLU 75 far 0 100 0 - 6.1-7.4 HB2 TYR 67 - H GLU 75 far 0 100 0 - 6.1-6.9 HB2 ASN 79 - H GLU 75 far 0 100 0 - 9.0-10.0 Violated in 1 structures by 0.00 A. Peak 7307 from nnoeabs.peaks (4.13, 7.40, 122.83 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.96: HB3 SER 72 + H GLU 75 OK 89 100 100 89 2.1-4.6 7281/1477=66, 3902=30...(6) HB3 SER 78 + H GLU 75 OK 66 97 70 97 4.6-6.8 6096/2.9=81, ~6094=60, ~6095=59 Violated in 0 structures by 0.00 A. Peak 7321 from nnoeabs.peaks (2.11, 7.56, 117.77 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 70 + H CYS 76 OK 100 100 100 100 3.6-4.6 1.8/7322=76, 8319/2.9=56...(11) HB2 LEU 114 + H SER 113 OK 61 62 100 99 5.1-5.3 3.1/7957=64, 4.0/576=63...(9) HB2 LEU 101 - H SER 113 far 0 90 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7322 from nnoeabs.peaks (2.25, 7.56, 117.77 ppm; 4.70 A): 1 out of 7 assignments used, quality = 1.00: HB2 PRO 70 + H CYS 76 OK 100 100 100 100 3.2-4.5 8318=79, 8320/2.9=75...(11) HG2 GLU 94 - H SER 113 far 0 88 0 - 5.6-9.8 HG3 GLU 94 - H SER 113 far 0 68 0 - 5.8-10.2 HB3 LEU 117 - H SER 113 far 0 80 0 - 6.4-7.3 HB2 CYS 87 - H SER 113 far 0 68 0 - 8.3-9.5 HG3 GLU 38 - H SER 113 far 0 89 0 - 9.0-12.7 HG2 GLU 38 - H SER 113 far 0 88 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 7323 from nnoeabs.peaks (1.23, 7.56, 117.77 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.99: HG LEU 77 + H CYS 76 OK 97 100 100 97 3.9-4.4 1142/1479=77...(6) HB3 LEU 111 + H SER 113 OK 72 78 100 93 4.6-5.3 5882/1515=60...(4) Violated in 0 structures by 0.00 A. Peak 7324 from nnoeabs.peaks (0.71, 7.56, 117.77 ppm; 4.63 A): 3 out of 6 assignments used, quality = 1.00: HG3 GLU 75 + H CYS 76 OK 96 97 100 99 4.6-5.2 1.8/360=87, 3.0/358=75...(5) QD1 LEU 114 + H SER 113 OK 85 85 100 100 5.1-5.3 2.1/7957=77, 1358/576=65...(11) QD1 LEU 77 + H CYS 76 OK 70 73 100 95 4.6-5.1 4.7/1479=58, 2.1/7323=43...(9) QD2 LEU 111 - H SER 113 far 0 71 0 - 5.8-6.1 QD2 LEU 54 - H SER 113 far 0 90 0 - 6.7-7.2 QG1 VAL 66 - H CYS 76 far 0 89 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 7335 from nnoeabs.peaks (6.87, 8.51, 117.70 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 102 + H LEU 77 OK 100 100 100 100 3.9-5.6 4750/365=75, 4752/364=71...(10) H LYS 46 - H LEU 77 far 0 63 0 - 9.3-10.8 HE22 GLN 103 - H LEU 77 far 0 65 0 - 9.6-11.0 Violated in 3 structures by 0.04 A. Peak 7356 from nnoeabs.peaks (1.86, 8.51, 117.70 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.55: HG2 GLU 73 + H LEU 77 OK 34 78 50 86 3.6-6.7 4.1/1653=58...(5) HG3 GLU 73 + H LEU 77 OK 32 81 45 87 3.6-6.8 4.1/1653=58...(5) Violated in 12 structures by 0.28 A. Peak 7359 from nnoeabs.peaks (7.22, 8.07, 113.93 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.81: QD TYR 67 + H SER 78 OK 81 81 100 100 4.3-5.0 2.2/7360=89, 7378/373=78...(8) QD TYR 102 - H SER 78 far 0 100 0 - 6.8-7.6 QE PHE 96 - H SER 78 far 0 73 0 - 9.5-10.2 H LYS 65 - H SER 78 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (6.80, 8.07, 113.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 67 + H SER 78 OK 94 95 100 100 3.9-5.3 4692/1148=73...(8) Violated in 5 structures by 0.06 A. Peak 7369 from nnoeabs.peaks (2.17, 7.84, 119.43 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 80 + H ASN 79 OK 99 99 100 100 3.8-5.1 2.1/7371=86...(6) HB VAL 49 - H ASN 79 far 0 89 0 - 8.2-8.9 HB2 GLU 73 - H ASN 79 far 0 83 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 7370 from nnoeabs.peaks (1.93, 7.84, 119.43 ppm; 4.91 A): 2 out of 8 assignments used, quality = 0.99: HB ILE 80 + H ASN 79 OK 97 97 100 99 4.8-5.1 1157/1482=78...(6) HB2 ARG 81 + H ASN 79 OK 57 73 90 86 5.1-7.3 6114/3.6=60, 4.0/1664=57 HB3 GLU 73 - H ASN 79 far 0 81 0 - 8.3-10.9 HB2 GLU 64 - H ASN 79 far 0 100 0 - 8.7-12.7 HB3 GLU 64 - H ASN 79 far 0 100 0 - 9.3-12.0 HB2 LEU 84 - H ASN 79 far 0 60 0 - 9.5-11.4 HB3 ARG 85 - H ASN 79 far 0 92 0 - 9.6-12.1 HB2 ARG 85 - H ASN 79 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7371 from nnoeabs.peaks (1.26, 7.84, 119.43 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 80 + H ASN 79 OK 97 99 100 98 4.2-5.0 4097/1482=73...(7) QG2 ILE 80 - H ASN 79 far 0 99 0 - 5.8-6.1 HG LEU 77 - H ASN 79 far 0 65 0 - 5.9-6.6 Violated in 19 structures by 0.24 A. Peak 7372 from nnoeabs.peaks (0.90, 7.84, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.41: QG2 VAL 49 + H ASN 79 OK 41 89 55 85 5.4-6.3 7381/1153=66...(4) QG1 VAL 49 - H ASN 79 far 0 81 0 - 7.0-7.9 Violated in 20 structures by 0.81 A. Peak 7378 from nnoeabs.peaks (7.22, 7.84, 119.43 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.89: QD TYR 67 + H ASN 79 OK 89 90 100 98 3.2-4.4 2.2/7379=59, 7363/375=53...(7) QD TYR 102 - H ASN 79 far 0 99 0 - 7.4-8.5 H LYS 65 - H ASN 79 far 0 100 0 - 7.7-9.5 QE PHE 96 - H ASN 79 far 0 60 0 - 8.7-9.8 Violated in 1 structures by 0.00 A. Peak 7379 from nnoeabs.peaks (6.81, 7.84, 119.43 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 67 + H ASN 79 OK 76 76 100 100 4.0-4.8 2.2/7378=87, 4683/375=63...(7) Violated in 0 structures by 0.00 A. Peak 7380 from nnoeabs.peaks (2.05, 7.41, 108.67 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.39: HG3 PRO 70 + HD21 ASN 79 OK 39 97 40 100 3.4-6.9 7273=95, 7272/1.7=90...(16) HB3 ARG 81 - HD21 ASN 79 far 0 100 0 - 7.9-10.3 HB ILE 63 - HD21 ASN 79 far 0 96 0 - 9.5-12.7 Violated in 17 structures by 1.04 A. Peak 7381 from nnoeabs.peaks (0.91, 7.41, 108.67 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 49 + HD21 ASN 79 OK 99 99 100 100 2.6-3.9 6912=92, 7383/1.7=63...(18) QD1 ILE 63 - HD21 ASN 79 far 0 63 0 - 6.9-9.0 QD1 LEU 27 - HD21 ASN 79 far 0 95 0 - 9.7-12.5 Violated in 8 structures by 0.04 A. Peak 7382 from nnoeabs.peaks (2.06, 8.11, 108.67 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.85: HB3 GLU 38 + H GLY 39 OK 63 63 100 100 3.0-3.9 4.4=100 HG3 PRO 70 + HD22 ASN 79 OK 59 85 70 100 3.3-5.8 7272=85, 7380/1.7=75...(15) HG3 PRO 37 - H GLY 39 far 0 58 0 - 6.1-6.7 HB3 ARG 81 - HD22 ASN 79 far 0 99 0 - 8.5-10.9 HB2 GLU 15 - H GLY 39 far 0 34 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 7383 from nnoeabs.peaks (0.93, 8.11, 108.67 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 49 + HD22 ASN 79 OK 99 99 100 100 2.7-3.8 6912/1.7=72...(19) QD1 LEU 41 - H GLY 39 far 6 62 10 - 4.3-7.1 HB2 GLN 42 - H GLY 39 far 0 58 0 - 5.0-7.7 QD1 ILE 63 - HD22 ASN 79 far 0 93 0 - 7.8-9.4 QD2 LEU 27 - H GLY 39 far 0 62 0 - 8.3-9.2 QD1 LEU 27 - H GLY 39 far 0 63 0 - 9.1-10.4 QG2 VAL 115 - H GLY 39 far 0 63 0 - 9.9-10.7 Violated in 1 structures by 0.00 A. Peak 7384 from nnoeabs.peaks (0.70, 8.11, 108.67 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 66 + HD22 ASN 79 OK 100 100 100 100 2.9-5.6 7200=100, 7203/1.7=87...(20) HG3 GLU 75 - HD22 ASN 79 poor 13 100 25 52 5.4-7.2 8552/4816=32...(6) QD1 LEU 77 - HD22 ASN 79 far 0 97 0 - 7.6-9.0 QD1 LEU 114 - H GLY 39 far 0 37 0 - 8.2-8.9 Violated in 3 structures by 0.05 A. Peak 7385 from nnoeabs.peaks (3.62, 8.11, 108.67 ppm; 4.85 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 70 + HD22 ASN 79 OK 98 98 100 100 3.3-4.9 2.3/7272=92, 7275=74...(15) HA2 GLY 39 + H GLY 39 OK 51 51 100 100 2.3-2.9 2.9=100 HA LEU 41 - H GLY 39 far 0 41 0 - 6.6-7.0 HA ILE 80 - HD22 ASN 79 far 0 90 0 - 7.4-7.8 HA LYS 46 - HD22 ASN 79 far 0 89 0 - 8.6-10.7 HA LEU 111 - H GLY 39 far 0 55 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7386 from nnoeabs.peaks (3.60, 7.41, 108.67 ppm; 4.93 A): 3 out of 3 assignments used, quality = 0.99: HD2 PRO 70 + HD21 ASN 79 OK 94 99 95 100 4.1-6.1 2.3/7273=87, 7276=79...(16) HA2 GLY 48 + HD21 ASN 79 OK 76 76 100 100 1.9-5.4 3.6/6910=62, 6882/3.5=51...(14) HA GLU 75 + HD21 ASN 79 OK 33 83 65 62 5.3-7.1 6098/1153=38...(7) Violated in 0 structures by 0.00 A. Peak 7387 from nnoeabs.peaks (4.23, 7.41, 108.67 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.93: HA3 GLY 48 + HD21 ASN 79 OK 86 90 95 100 2.4-6.8 3.6/6910=67, 6888/3.5=67...(13) HA VAL 66 + HD21 ASN 79 OK 49 89 55 100 2.8-6.4 3.2/7203=70, 3.6/7206=70...(16) HA CYS 52 - HD21 ASN 79 far 0 97 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 7388 from nnoeabs.peaks (4.23, 8.11, 108.67 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.90: HA VAL 66 + HD22 ASN 79 OK 85 95 90 100 4.0-5.5 3.6/7207=65, 3.2/7200=65...(17) HA3 GLY 48 + HD22 ASN 79 OK 37 83 45 100 4.0-7.3 6888/3.5=52, 6887/3.5=51...(14) HA CYS 52 - HD22 ASN 79 far 0 99 0 - 8.1-10.0 Violated in 10 structures by 0.13 A. Peak 7405 from nnoeabs.peaks (0.59, 8.37, 119.47 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 77 + H ILE 80 OK 75 76 100 99 5.1-5.5 4.0/1667=65...(8) QD1 LEU 51 + H ILE 80 OK 63 65 100 97 3.6-4.7 7423/3.0=70, 7403/4.0=62...(6) QG1 VAL 50 - H ILE 80 far 0 60 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 7406 from nnoeabs.peaks (1.43, 8.37, 119.47 ppm; 4.71 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 98 + H ILE 80 OK 99 99 100 99 4.2-4.9 7425/1157=66...(11) HB2 LEU 51 + H ILE 80 OK 61 98 80 78 4.8-5.7 ~7423=37, 7421/3.0=32...(5) HB3 LEU 101 - H ILE 80 far 0 97 0 - 7.1-7.7 HB3 LEU 45 - H ILE 80 far 0 81 0 - 7.4-8.7 HB3 GLU 75 - H ILE 80 far 0 81 0 - 7.7-8.6 HD2 LYS 65 - H ILE 80 far 0 93 0 - 7.8-11.3 HD3 LYS 65 - H ILE 80 far 0 93 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 7407 from nnoeabs.peaks (4.24, 8.37, 119.47 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 48 + H ILE 80 OK 99 99 100 99 3.3-4.7 6888/379=53, 7374/380=51...(11) HA CYS 52 - H ILE 80 far 0 83 0 - 6.7-8.2 HA VAL 66 - H ILE 80 far 0 65 0 - 6.7-7.6 Violated in 2 structures by 0.01 A. Peak 7430 from nnoeabs.peaks (7.85, 9.06, 117.40 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: H PHE 83 + H ARG 81 OK 100 100 100 100 3.9-4.5 1681=96, 398/390=80...(8) H ASN 79 + H ARG 81 OK 96 96 100 100 4.0-4.5 1664=96, 1482/1483=76...(9) HD21 ASN 99 - H ARG 81 far 0 76 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 7431 from nnoeabs.peaks (0.76, 9.06, 117.40 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + H ARG 81 OK 90 90 100 100 3.8-4.5 7433/2.9=84, 7402/4.4=72...(17) QG2 VAL 66 + H ARG 81 OK 23 98 45 53 5.4-8.6 7456/390=28...(4) QG2 ILE 63 - H ARG 81 far 0 100 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 7432 from nnoeabs.peaks (0.58, 9.06, 117.40 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + H ARG 81 OK 99 99 100 100 5.0-5.9 7342=94, 7419/5744=73...(7) QD2 LEU 45 - H ARG 81 far 0 68 0 - 8.8-9.9 Violated in 19 structures by 0.32 A. Peak 7436 from nnoeabs.peaks (1.43, 9.06, 117.40 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 98 + H ARG 81 OK 97 97 100 100 3.3-4.6 7659=82, 7664/4.0=65...(13) HB2 LEU 51 - H ARG 81 far 0 93 0 - 6.8-7.4 HB3 LEU 101 - H ARG 81 far 0 100 0 - 7.6-8.3 HD2 LYS 65 - H ARG 81 far 0 98 0 - 8.2-12.5 HD3 LYS 65 - H ARG 81 far 0 98 0 - 8.5-13.8 HB3 LEU 45 - H ARG 81 far 0 90 0 - 9.1-10.2 HB3 GLU 75 - H ARG 81 far 0 90 0 - 9.3-10.3 Violated in 1 structures by 0.00 A. Peak 7437 from nnoeabs.peaks (4.17, 9.06, 117.40 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: HA SER 78 + H ARG 81 OK 100 100 100 100 3.2-3.9 8658=79, 6114/4112=69...(12) HA PHE 83 - H ARG 81 far 0 71 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (0.76, 8.45, 124.13 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + H GLU 82 OK 83 90 95 97 4.6-5.6 7433/3.6=68...(7) QG2 VAL 66 + H GLU 82 OK 60 98 70 87 4.3-7.5 7195/6119=36...(9) QG2 ILE 63 - H GLU 82 poor 20 100 20 - 5.1-6.6 Violated in 4 structures by 0.02 A. Peak 7457 from nnoeabs.peaks (0.94, 8.45, 124.13 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + H GLU 82 OK 100 100 100 100 4.4-5.8 7465/398=74...(10) QG2 VAL 49 - H GLU 82 far 0 89 0 - 8.1-9.2 QD1 LEU 55 - H GLU 82 far 0 100 0 - 8.1-9.7 Violated in 13 structures by 0.20 A. Peak 7463 from nnoeabs.peaks (1.92, 7.84, 121.12 ppm; 4.28 A): 2 out of 6 assignments used, quality = 0.81: HB2 LEU 84 + H PHE 83 OK 57 93 65 93 4.8-6.3 4.0/1486=61, 4.3/1684=37...(7) HG LEU 84 + H PHE 83 OK 56 60 100 93 3.9-4.4 5.2/1486=43, 2.1/7467=40...(9) HB2 ARG 81 - H PHE 83 far 5 98 5 - 5.2-6.1 HB ILE 80 - H PHE 83 far 0 100 0 - 5.4-5.8 HB2 GLU 64 - H PHE 83 far 0 83 0 - 7.5-10.7 HB3 GLU 64 - H PHE 83 far 0 87 0 - 7.8-10.9 Violated in 2 structures by 0.00 A. Peak 7464 from nnoeabs.peaks (1.28, 7.84, 121.12 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.95: QG2 ILE 80 + H PHE 83 OK 95 96 100 99 4.1-4.8 3.2/1682=75, 7428/4.0=57...(10) QD1 ILE 80 - H PHE 83 far 0 97 0 - 6.4-6.7 HG LEU 54 - H PHE 83 far 0 100 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (0.94, 7.84, 121.12 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + H PHE 83 OK 100 100 100 100 3.5-4.6 7128=80, 8355/3.0=78...(17) QD1 LEU 55 - H PHE 83 far 0 99 0 - 6.4-7.9 QG2 VAL 49 - H PHE 83 far 0 78 0 - 8.2-9.2 Violated in 7 structures by 0.07 A. Peak 7466 from nnoeabs.peaks (0.76, 7.84, 121.12 ppm; 4.56 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 84 + H PHE 83 OK 96 97 100 100 4.4-5.3 1189/1486=67...(12) QG2 VAL 66 + H PHE 83 OK 53 93 70 81 4.5-7.1 7456/398=24...(10) QG2 ILE 63 + H PHE 83 OK 24 100 25 97 5.0-6.0 3518/7465=70...(10) QD2 LEU 93 - H PHE 83 far 0 100 0 - 8.3-9.0 QD1 LEU 91 - H PHE 83 far 0 92 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 7467 from nnoeabs.peaks (0.15, 7.84, 121.12 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 84 + H PHE 83 OK 95 96 100 100 4.7-5.6 1188/1486=70...(11) QD2 LEU 51 + H PHE 83 OK 48 99 95 51 4.7-5.8 7426/1682=24...(3) QG1 VAL 110 - H PHE 83 far 0 96 0 - 7.9-8.8 Violated in 1 structures by 0.00 A. Peak 7470 from nnoeabs.peaks (2.87, 7.84, 121.12 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.69: HB2 ASN 79 + H PHE 83 OK 56 78 85 83 4.9-6.2 7427/1682=42...(8) HG CYS 52 + H PHE 83 OK 30 95 55 58 2.5-8.3 8646/7465=30...(8) HB2 TYR 67 - H PHE 83 far 0 68 0 - 9.1-11.1 Violated in 9 structures by 0.21 A. Peak 7505 from nnoeabs.peaks (1.44, 8.56, 108.05 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 89 + H GLY 86 OK 100 100 100 100 4.5-5.0 7512/3.0=69, 6162/3.0=66...(10) QB ALA 98 - H GLY 86 far 0 81 0 - 9.2-9.6 HB2 LEU 51 - H GLY 86 far 0 73 0 - 9.5-10.5 HD3 LYS 65 - H GLY 86 far 0 100 0 - 9.6-15.1 HB3 LEU 91 - H GLY 86 far 0 92 0 - 9.8-10.3 Violated in 15 structures by 0.11 A. Peak 7506 from nnoeabs.peaks (1.11, 8.56, 108.05 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 62 + H GLY 86 OK 100 100 100 100 4.0-5.1 7120=87, 7112/3.0=73...(7) QD2 LEU 117 - H GLY 86 far 0 65 0 - 7.3-8.4 QG2 VAL 120 - H GLY 86 far 0 92 0 - 9.5-10.1 Violated in 10 structures by 0.19 A. Peak 7507 from nnoeabs.peaks (0.95, 8.56, 108.05 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 63 + H GLY 86 OK 98 99 100 99 3.8-4.8 7126=52, 8355/1697=52...(11) QD1 LEU 55 + H GLY 86 OK 38 96 40 98 4.7-6.3 2.1/7508=80...(8) QG2 THR 95 - H GLY 86 poor 12 63 45 44 4.9-5.8 7485/1695=29...(3) Violated in 4 structures by 0.04 A. Peak 7508 from nnoeabs.peaks (0.85, 8.56, 108.05 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 55 + H GLY 86 OK 99 100 100 99 3.0-4.3 8498=68, 7528/1489=54...(12) QD1 LEU 59 - H GLY 86 far 0 99 0 - 5.7-9.5 QD1 LEU 93 - H GLY 86 far 0 85 0 - 8.0-8.8 QD2 LEU 114 - H GLY 86 far 0 100 0 - 9.0-9.9 Violated in 3 structures by 0.03 A. Peak 7516 from nnoeabs.peaks (7.98, 8.56, 108.05 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.81: H ALA 89 + H GLY 86 OK 71 71 100 100 4.8-5.2 2.9/7505=69, 8661/3.0=59...(11) HE ARG 85 + H GLY 86 OK 34 100 35 97 5.4-7.0 4.0/422=55, 4.0/423=55...(7) H ARG 92 - H GLY 86 far 0 83 0 - 7.9-8.3 Violated in 6 structures by 0.01 A. Peak 7517 from nnoeabs.peaks (7.10, 8.30, 120.51 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.90: QD PHE 83 + H CYS 87 OK 90 90 100 99 3.9-5.3 3.7/6148=77...(7) H LEU 93 - H CYS 87 far 0 99 0 - 6.8-7.3 HZ PHE 96 - H CYS 87 far 0 87 0 - 8.6-9.8 HE ARG 92 - H CYS 87 far 0 98 0 - 9.6-12.4 Violated in 5 structures by 0.03 A. Peak 7523 from nnoeabs.peaks (1.93, 8.30, 120.51 ppm; 4.62 A): 2 out of 7 assignments used, quality = 0.62: HB3 ARG 85 + H CYS 87 OK 47 92 55 92 5.0-6.2 3.0/1700=59, 4.7/1489=58...(4) HB2 ARG 85 + H CYS 87 OK 30 92 35 92 5.0-6.4 3.0/1700=59, 4.7/1489=58...(4) HB2 LEU 84 - H CYS 87 poor 15 60 25 - 5.2-6.2 HB2 ARG 81 - H CYS 87 far 0 73 0 - 8.8-10.5 HB2 GLU 64 - H CYS 87 far 0 100 0 - 9.2-12.1 HB3 GLU 64 - H CYS 87 far 0 100 0 - 9.3-13.6 HG LEU 58 - H CYS 87 far 0 100 0 - 9.4-10.9 Violated in 20 structures by 0.42 A. Peak 7524 from nnoeabs.peaks (1.44, 8.30, 120.51 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 89 + H CYS 87 OK 100 100 100 100 4.5-4.8 7550/429=72...(11) HB3 LEU 91 - H CYS 87 far 0 97 0 - 7.3-7.9 HB2 LEU 93 - H CYS 87 far 0 68 0 - 8.7-9.4 HB2 LEU 51 - H CYS 87 far 0 85 0 - 9.7-10.4 QB ALA 98 - H CYS 87 far 0 90 0 - 10.0-10.5 Violated in 1 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (1.31, 8.30, 120.51 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.79: HG CYS 87 + H CYS 87 OK 79 100 100 79 2.6-3.5 3.4/1204=48, 7551/429=25...(7) HB3 LEU 84 - H CYS 87 far 0 100 0 - 5.1-6.1 Violated in 7 structures by 0.01 A. Peak 7526 from nnoeabs.peaks (1.11, 8.30, 120.51 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 62 + H CYS 87 OK 100 100 100 100 4.0-5.4 7112/3.6=73, 7513/428=70...(8) QD2 LEU 117 - H CYS 87 far 7 65 10 - 5.5-6.6 QG2 VAL 120 - H CYS 87 far 0 92 0 - 7.4-8.0 Violated in 7 structures by 0.08 A. Peak 7527 from nnoeabs.peaks (0.94, 8.30, 120.51 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + H CYS 87 OK 98 99 100 99 3.0-4.6 2.1/7528=81, 7534/3.0=64...(13) QD1 ILE 63 + H CYS 87 OK 72 100 75 97 4.2-5.2 8355/6148=58...(8) Violated in 1 structures by 0.01 A. Peak 7528 from nnoeabs.peaks (0.84, 8.30, 120.51 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 55 + H CYS 87 OK 97 97 100 100 2.1-3.1 7005=67, 7508/1489=41...(16) QD1 LEU 59 - H CYS 87 far 5 100 5 - 4.5-8.0 QD2 LEU 91 - H CYS 87 far 0 78 0 - 6.0-6.9 QD1 LEU 93 - H CYS 87 far 0 98 0 - 6.1-6.9 QD2 LEU 114 - H CYS 87 far 0 93 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 7529 from nnoeabs.peaks (0.14, 8.30, 120.51 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + H CYS 87 OK 100 100 100 100 5.2-5.7 4237/1702=80...(9) QD2 LEU 51 - H CYS 87 far 0 87 0 - 6.8-7.7 QG1 VAL 110 - H CYS 87 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 0.37 A. Peak 7536 from nnoeabs.peaks (0.75, 8.30, 120.51 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 91 + H CYS 87 OK 98 100 100 98 4.6-5.5 7588/3.0=77, 7541/3.6=33...(10) QD2 LEU 93 + H CYS 87 OK 96 99 100 96 4.4-4.9 8522/1204=52...(9) QD1 LEU 84 - H CYS 87 far 0 100 0 - 6.3-7.1 QG2 ILE 63 - H CYS 87 far 0 96 0 - 7.0-8.0 QG2 VAL 66 - H CYS 87 far 0 73 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 7549 from nnoeabs.peaks (7.10, 7.86, 106.36 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.98: H LEU 93 + H GLY 88 OK 98 99 100 99 5.2-5.4 7518/430=59, 7596/431=56...(8) QD PHE 83 - H GLY 88 far 0 90 0 - 5.9-6.9 HE ARG 92 - H GLY 88 far 0 98 0 - 7.5-9.9 HZ PHE 96 - H GLY 88 far 0 87 0 - 9.8-11.1 Violated in 20 structures by 0.28 A. Peak 7550 from nnoeabs.peaks (1.43, 7.86, 106.36 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 89 + H GLY 88 OK 99 99 100 100 3.9-4.1 1210/1491=74, 4.8=60...(12) HB3 LEU 91 - H GLY 88 far 0 100 0 - 6.7-7.0 Violated in 10 structures by 0.01 A. Peak 7551 from nnoeabs.peaks (1.32, 7.86, 106.36 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.98: HG CYS 87 + H GLY 88 OK 97 97 100 99 1.9-5.3 3.4/432=72, 7525/429=69...(7) HB3 LEU 84 + H GLY 88 OK 26 95 40 68 4.9-6.2 3.0/1709=60, 4.3/1691=19 HB3 LEU 59 - H GLY 88 far 0 76 0 - 8.7-9.9 Violated in 10 structures by 0.05 A. Peak 7552 from nnoeabs.peaks (0.97, 7.86, 106.36 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 95 + H GLY 88 OK 99 100 100 99 3.5-4.3 8529/432=62, 8380=61...(9) Violated in 0 structures by 0.00 A. Peak 7553 from nnoeabs.peaks (0.85, 7.86, 106.36 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 55 + H GLY 88 OK 99 100 100 99 4.4-5.2 7528/429=73...(9) QD1 LEU 59 - H GLY 88 far 10 99 10 - 5.4-8.6 QD1 LEU 93 - H GLY 88 far 8 85 10 - 5.5-6.6 QD2 LEU 114 - H GLY 88 far 0 100 0 - 9.0-9.8 Violated in 11 structures by 0.11 A. Peak 7554 from nnoeabs.peaks (0.77, 7.86, 106.36 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.81: QD2 LEU 93 + H GLY 88 OK 81 85 100 96 3.7-4.3 8522/432=51, 4.7/7549=51...(11) QD1 LEU 84 - H GLY 88 far 0 68 0 - 6.6-7.2 QG2 ILE 63 - H GLY 88 far 0 95 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 7557 from nnoeabs.peaks (0.14, 7.97, 121.40 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 110 + H LEU 114 OK 100 100 100 100 4.1-5.0 7866=92, 7875/1358=78...(11) QD2 LEU 51 + H LEU 114 OK 56 87 75 86 5.0-5.8 6929/1357=67...(5) QD2 LEU 84 - H LEU 114 far 0 100 0 - 6.4-7.4 QD2 LEU 84 - H ALA 89 far 0 90 0 - 7.5-8.1 Violated in 1 structures by 0.00 A. Peak 7558 from nnoeabs.peaks (0.93, 7.97, 121.40 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.97: QG2 VAL 115 + H LEU 114 OK 97 99 100 98 3.5-3.8 5113/1517=74...(8) QD1 LEU 55 - H ALA 89 far 9 90 10 - 4.9-6.0 QD1 LEU 41 - H LEU 114 far 0 100 0 - 5.6-6.8 QD1 ILE 63 - H ALA 89 far 0 86 0 - 6.4-7.6 QD1 LEU 117 - H ALA 89 far 0 62 0 - 6.5-7.3 QD1 LEU 117 - H LEU 114 far 0 76 0 - 6.5-7.3 QD1 LEU 55 - H LEU 114 far 0 100 0 - 8.6-9.6 QD2 LEU 27 - H LEU 114 far 0 98 0 - 9.3-9.9 HB2 GLN 42 - H LEU 114 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 7559 from nnoeabs.peaks (1.32, 7.97, 121.40 ppm; 4.34 A): 2 out of 7 assignments used, quality = 0.99: QG2 THR 17 + H LEU 114 OK 99 99 100 100 4.1-4.7 7959/1357=61...(10) HG CYS 87 + H ALA 89 OK 35 85 50 82 4.2-6.7 7525/1704=44...(4) HB3 LEU 59 - H ALA 89 far 0 62 0 - 7.3-8.5 HB3 LEU 84 - H ALA 89 far 0 81 0 - 7.5-8.5 HG CYS 87 - H LEU 114 far 0 97 0 - 7.6-10.3 HG3 LYS 119 - H LEU 114 far 0 100 0 - 8.5-11.2 HB3 LEU 84 - H LEU 114 far 0 95 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 7567 from nnoeabs.peaks (1.11, 7.72, 110.55 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 62 + H SER 90 OK 100 100 100 100 3.4-5.6 7564/438=79...(9) QG2 VAL 120 - H SER 90 far 0 92 0 - 6.4-7.2 QD2 LEU 117 - H SER 90 far 0 65 0 - 7.9-8.7 Violated in 1 structures by 0.04 A. Peak 7568 from nnoeabs.peaks (0.82, 7.72, 110.55 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 91 + H SER 90 OK 97 99 100 98 4.0-4.7 3.1/7570=54...(11) QD1 LEU 59 + H SER 90 OK 67 85 90 88 3.3-5.3 7579/1721=39...(14) QD2 LEU 55 - H SER 90 far 0 71 0 - 5.2-6.2 QD1 LEU 93 - H SER 90 far 0 99 0 - 7.6-8.0 Violated in 1 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (0.75, 7.72, 110.55 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 91 + H SER 90 OK 97 97 100 100 4.9-5.5 3.1/7570=70...(11) QD2 LEU 93 + H SER 90 OK 92 100 100 92 5.1-5.5 7604/7570=60...(9) QG2 ILE 63 - H SER 90 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 7570 from nnoeabs.peaks (1.73, 7.72, 110.55 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 91 + H SER 90 OK 97 100 100 97 4.6-4.8 1217/4.6=56, 3.1/7568=40...(10) HB3 LEU 55 - H SER 90 far 0 93 0 - 8.1-8.5 Violated in 20 structures by 0.19 A. Peak 7580 from nnoeabs.peaks (7.10, 7.75, 120.20 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + H LEU 91 OK 97 97 100 100 4.1-4.2 7612=95, 451/7583=58...(15) HE ARG 92 - H LEU 91 far 0 100 0 - 6.3-8.9 QD PHE 83 - H LEU 91 far 0 97 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (4.19, 7.75, 120.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.83: HA ARG 92 + H LEU 91 OK 83 99 100 83 4.6-4.7 451/7612=60, 3.0/443=50...(4) HA GLU 56 - H LEU 91 far 0 73 0 - 9.5-11.0 Violated in 20 structures by 0.15 A. Peak 7591 from nnoeabs.peaks (3.81, 7.96, 116.66 ppm; 4.79 A): 3 out of 3 assignments used, quality = 1.00: HA2 GLY 88 + H ARG 92 OK 94 100 100 94 2.3-2.6 7592/3.0=42, 7593/450=37...(10) HA3 GLY 88 + H ARG 92 OK 91 99 100 92 3.8-4.1 7592/3.0=40, 7593/450=33...(9) HB2 SER 90 + H ARG 92 OK 87 97 100 89 4.8-5.0 7576/5.0=46, 4.4/443=41...(5) Violated in 0 structures by 0.00 A. Peak 7593 from nnoeabs.peaks (3.82, 7.09, 119.22 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.97: HA2 GLY 88 + H LEU 93 OK 87 99 100 88 2.7-3.2 3.0/7549=41, 6728=30...(9) HA3 GLY 88 + H LEU 93 OK 77 100 90 86 4.4-4.9 3.0/7549=41, 1.8/6728=29...(8) HB2 SER 90 - H LEU 93 far 0 83 0 - 6.7-7.0 HA THR 116 - H LEU 93 far 0 96 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 7594 from nnoeabs.peaks (1.75, 7.09, 119.22 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.89: HB2 LEU 91 + H LEU 93 OK 89 89 100 100 2.2-2.5 1.8/7582=59, 7581=58...(12) HB2 LEU 117 - H LEU 93 far 0 78 0 - 7.3-8.0 HG LEU 117 - H LEU 93 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 7595 from nnoeabs.peaks (0.98, 7.09, 119.22 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 95 + H LEU 93 OK 98 99 100 99 5.0-5.6 7601/455=63...(9) QD1 LEU 58 - H LEU 93 far 0 83 0 - 8.3-9.4 Violated in 20 structures by 0.55 A. Peak 7596 from nnoeabs.peaks (2.28, 7.09, 119.22 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.97: HB2 CYS 87 + H LEU 93 OK 97 97 100 100 4.2-5.2 7520=88, 3.0/7518=62...(17) HB VAL 120 - H LEU 93 far 4 85 5 - 5.3-6.4 HG3 GLU 94 - H LEU 93 far 0 97 0 - 6.4-7.5 Violated in 3 structures by 0.03 A. Peak 7597 from nnoeabs.peaks (4.51, 7.09, 119.22 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 91 + H LEU 93 OK 100 100 100 100 4.0-4.1 3.6/450=80, 3.0/7594=75...(8) Violated in 0 structures by 0.00 A. Peak 7612 from nnoeabs.peaks (7.75, 7.09, 119.22 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H LEU 91 + H LEU 93 OK 99 99 100 100 4.1-4.2 7580=96, 7583/451=60...(15) H ASN 118 - H LEU 93 far 0 89 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 7614 from nnoeabs.peaks (0.97, 8.54, 123.99 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.96: QG2 THR 95 + H GLU 94 OK 96 100 100 96 4.5-4.8 1246/465=68...(6) Violated in 8 structures by 0.04 A. Peak 7615 from nnoeabs.peaks (1.28, 8.54, 123.99 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.91: QG2 THR 116 + H GLU 94 OK 91 92 100 99 2.9-4.7 8171=90, 7988/464=68...(6) HB3 LEU 84 - H GLU 94 far 0 65 0 - 7.8-10.7 Violated in 2 structures by 0.01 A. Peak 7622 from nnoeabs.peaks (0.13, 8.40, 115.99 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 84 + H THR 95 OK 98 99 100 100 4.6-5.0 7626/1246=82...(4) QG1 VAL 110 - H THR 95 far 0 99 0 - 8.5-9.7 QD2 LEU 51 - H THR 95 far 0 63 0 - 9.4-10.0 Violated in 3 structures by 0.00 A. Peak 7630 from nnoeabs.peaks (0.76, 7.39, 117.52 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 84 + H PHE 96 OK 96 97 100 100 2.7-3.7 2.1/7631=92, 7624/473=49...(11) QD2 LEU 93 - H PHE 96 far 0 100 0 - 6.4-7.5 QD1 LEU 91 - H PHE 96 far 0 92 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 7631 from nnoeabs.peaks (0.14, 7.39, 117.52 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 84 + H PHE 96 OK 97 99 100 98 1.8-1.9 7477=66, 7487/473=41...(14) QG1 VAL 110 - H PHE 96 far 0 99 0 - 6.0-7.1 QD2 LEU 51 - H PHE 96 far 0 95 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 7632 from nnoeabs.peaks (1.90, 7.39, 117.52 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 84 + H PHE 96 OK 99 100 100 99 3.8-5.5 3.1/7631=91, 3.1/7630=77...(4) HG LEU 84 + H PHE 96 OK 93 93 100 100 4.4-4.7 2.1/7631=100...(6) HB ILE 80 - H PHE 96 far 0 83 0 - 7.8-8.6 HB2 ARG 81 - H PHE 96 far 0 99 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 7641 from nnoeabs.peaks (4.16, 7.39, 117.52 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: HB2 SER 113 - H PHE 96 far 15 100 15 - 5.2-7.0 HA ALA 98 - H PHE 96 far 0 81 0 - 6.2-6.8 HA PHE 83 - H PHE 96 far 0 97 0 - 8.6-9.5 Violated in 20 structures by 0.68 A. Peak 7642 from nnoeabs.peaks (4.29, 7.39, 117.52 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.63: HB3 SER 113 + H PHE 96 OK 63 95 80 83 4.3-6.3 7936/474=53, 4708/4.5=49...(4) HA GLU 94 - H PHE 96 far 0 92 0 - 6.6-6.7 HA LEU 114 - H PHE 96 far 0 98 0 - 9.2-10.6 Violated in 16 structures by 0.50 A. Peak 7643 from nnoeabs.peaks (1.78, 9.21, 119.92 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.98: HD3 LYS 109 + H ASP 97 OK 89 90 100 99 2.5-4.8 3.0/8384=80, 1.8/7836=43...(8) HD2 LYS 109 + H ASP 97 OK 84 85 100 98 3.4-4.5 3.0/8384=80, 1.8/7836=43...(8) HG2 GLN 42 - H ASP 97 far 0 78 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 7644 from nnoeabs.peaks (3.15, 9.21, 119.92 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 81 - H ASP 97 far 0 76 0 - 7.5-13.2 Violated in 20 structures by 5.31 A. Peak 7653 from nnoeabs.peaks (8.25, 9.21, 119.92 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.58: H ASP 100 + H ASP 97 OK 58 65 100 88 3.9-4.4 7691/4604=42, 1725=32...(6) Violated in 0 structures by 0.00 A. Peak 7658 from nnoeabs.peaks (7.26, 9.21, 128.57 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + H ALA 98 OK 97 97 100 100 4.2-4.8 4713/7661=68, 481/4.6=63...(15) QE PHE 96 + H ALA 98 OK 89 90 100 99 4.6-5.3 4724/7661=61...(11) Violated in 0 structures by 0.00 A. Peak 7660 from nnoeabs.peaks (1.28, 9.21, 128.57 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 80 + H ALA 98 OK 89 90 100 99 4.5-5.3 7413/3.0=57, 3.2/7429=56...(14) QG2 ILE 80 + H ALA 98 OK 89 89 100 100 3.1-4.5 7429=76, 7410/3.0=76...(17) HB3 LEU 84 - H ALA 98 far 0 65 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 7661 from nnoeabs.peaks (0.74, 9.21, 128.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 84 + H ALA 98 OK 97 100 100 98 3.1-3.7 7666/2.9=62, 7482=42...(11) Violated in 1 structures by 0.00 A. Peak 7672 from nnoeabs.peaks (1.25, 8.79, 113.48 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + H ASN 99 OK 94 95 100 100 4.7-5.8 7410/3.6=82, 7429/486=60...(12) QD1 ILE 80 + H ASN 99 OK 93 93 100 99 4.8-5.7 7419/7674=66...(11) HG LEU 77 - H ASN 99 far 0 81 0 - 6.6-7.6 Violated in 1 structures by 0.01 A. Peak 7673 from nnoeabs.peaks (0.73, 8.79, 113.48 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 84 + H ASN 99 OK 93 93 100 99 5.4-6.0 7666/488=89, 7661/486=76...(5) Violated in 20 structures by 0.53 A. Peak 7674 from nnoeabs.peaks (0.57, 8.79, 113.48 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 77 + H ASN 99 OK 100 100 100 100 3.4-4.4 7345/488=79, 7677/3.0=79...(9) Violated in 0 structures by 0.00 A. Peak 7675 from nnoeabs.peaks (2.62, 8.79, 113.48 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.92: HB3 ASP 97 + H ASN 99 OK 90 90 100 99 3.3-4.8 1.8/7650=66, 3.0/8699=63...(7) HG2 GLN 103 + H ASN 99 OK 23 78 45 66 4.8-6.4 7774/3.0=44, ~7775=39 Violated in 2 structures by 0.01 A. Peak 7676 from nnoeabs.peaks (3.12, 8.79, 113.48 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.98: HB3 ASP 100 + H ASN 99 OK 98 99 100 99 4.3-5.1 3.8/1502=82, 4.3/1723=57...(5) HD3 ARG 81 - H ASN 99 far 0 99 0 - 6.0-11.2 HB3 CYS 76 - H ASN 99 far 0 98 0 - 9.3-11.7 Violated in 8 structures by 0.03 A. Peak 7681 from nnoeabs.peaks (0.69, 7.83, 112.68 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.47: QD1 LEU 77 + HD21 ASN 99 OK 47 100 50 94 4.7-6.9 2.1/7682=74, ~7684=53...(4) Violated in 18 structures by 0.97 A. Peak 7682 from nnoeabs.peaks (0.59, 7.83, 112.68 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.78: QD2 LEU 77 + HD21 ASN 99 OK 78 87 90 100 4.5-6.1 2.1/7681=79, 7684/1.7=63...(7) Violated in 16 structures by 0.42 A. Peak 7683 from nnoeabs.peaks (0.69, 6.76, 112.68 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 77 - HD22 ASN 99 poor 20 100 20 - 4.3-7.0 Violated in 19 structures by 1.35 A. Peak 7684 from nnoeabs.peaks (0.57, 6.76, 112.68 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.75: QD2 LEU 77 + HD22 ASN 99 OK 75 100 75 100 4.5-6.5 7677/4.4=72, 7682/1.7=71...(6) Violated in 14 structures by 0.42 A. Peak 7685 from nnoeabs.peaks (7.27, 8.22, 121.30 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + H ASP 100 OK 100 100 100 100 3.9-4.4 4703/495=75, 4819/3.8=67...(9) QE PHE 96 + H ASP 100 OK 49 68 95 76 4.6-5.9 4704/495=44...(6) Violated in 0 structures by 0.00 A. Peak 7691 from nnoeabs.peaks (2.61, 8.22, 121.30 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 97 + H ASP 100 OK 100 100 100 100 2.4-4.6 7651=100, 1.8/7649=87...(7) Violated in 1 structures by 0.00 A. Peak 7692 from nnoeabs.peaks (1.44, 8.22, 121.30 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 101 + H ASP 100 OK 90 100 100 90 4.5-4.8 4.0/495=70, 4.6/1732=46...(5) QB ALA 98 + H ASP 100 OK 90 90 100 100 4.2-5.0 3.5/1502=81, 2.1/1724=72...(8) QB ALA 14 - H MET 11 far 0 60 0 - 8.0-9.2 HD2 LYS 46 - H ASP 100 far 0 85 0 - 9.5-12.9 HB3 LEU 45 - H ASP 100 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 7698 from nnoeabs.peaks (0.01, 6.97, 115.79 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + H LEU 101 OK 100 100 100 100 3.4-3.7 7700/3.0=64...(13) Violated in 0 structures by 0.00 A. Peak 7699 from nnoeabs.peaks (0.13, 6.97, 115.79 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + H LEU 101 OK 100 100 100 100 4.8-5.6 2.1/7698=93...(12) QD2 LEU 84 - H LEU 101 far 0 100 0 - 6.3-7.3 QD2 LEU 51 - H LEU 101 far 0 76 0 - 7.2-7.8 Violated in 15 structures by 0.22 A. Peak 7729 from nnoeabs.peaks (1.27, 6.97, 115.79 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H LEU 101 OK 100 100 100 100 4.1-4.7 7398=74, 7418/1277=60...(15) QG2 ILE 80 + H LEU 101 OK 100 100 100 100 4.4-4.9 7393=67, 7401/1277=58...(13) Violated in 2 structures by 0.00 A. Peak 7735 from nnoeabs.peaks (0.58, 8.48, 119.10 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + H TYR 102 OK 99 99 100 100 3.5-4.3 7350/1280=64...(10) QD2 LEU 45 - H TYR 102 far 0 68 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 7736 from nnoeabs.peaks (1.27, 8.48, 119.10 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H TYR 102 OK 99 99 100 100 3.0-3.8 7414/1280=52...(19) QG2 ILE 80 + H TYR 102 OK 68 99 70 98 4.2-5.2 7401/505=44, 8514/501=40...(14) Violated in 0 structures by 0.00 A. Peak 7763 from nnoeabs.peaks (7.24, 7.71, 111.47 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.94: QD TYR 102 + HE21 GLN 103 OK 94 95 100 100 2.8-3.0 4735=83, 7764/1.7=60...(9) Violated in 0 structures by 0.00 A. Peak 7764 from nnoeabs.peaks (7.24, 6.90, 111.47 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.87: QD TYR 102 + HE22 GLN 103 OK 87 87 100 100 4.5-4.6 7763/1.7=90, 7761/3.5=54...(8) Violated in 20 structures by 0.04 A. Peak 7765 from nnoeabs.peaks (8.09, 7.89, 110.72 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 103 OK 99 100 100 99 3.4-4.5 520/1506=73...(7) Violated in 1 structures by 0.00 A. Peak 7767 from nnoeabs.peaks (1.26, 7.89, 110.72 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + H GLN 103 OK 100 100 100 100 5.1-5.9 7396=98, 7414/508=74...(9) QG2 ILE 80 - H GLN 103 far 0 100 0 - 6.6-7.5 Violated in 20 structures by 0.52 A. Peak 7768 from nnoeabs.peaks (0.58, 7.89, 110.72 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + H GLN 103 OK 99 99 100 100 4.4-5.1 7336=89, 7677/1738=73...(9) QD2 LEU 45 - H GLN 103 far 0 68 0 - 8.9-10.6 Violated in 4 structures by 0.02 A. Peak 7769 from nnoeabs.peaks (3.72, 7.89, 110.72 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.96: HA2 GLY 104 + H GLN 103 OK 96 97 100 99 4.4-4.6 3.0/1506=89, 1.8/7770=77...(4) HA GLU 73 - H GLN 103 far 0 87 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 7770 from nnoeabs.peaks (3.85, 7.89, 110.72 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 104 + H GLN 103 OK 100 100 100 100 4.9-5.1 3.0/1506=91, 1.8/7769=82...(4) HA LEU 77 - H GLN 103 far 0 92 0 - 7.5-8.3 Violated in 20 structures by 0.11 A. Peak 7776 from nnoeabs.peaks (0.58, 7.71, 111.47 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.86: QD2 LEU 77 + HE21 GLN 103 OK 86 95 100 91 4.1-5.7 7337/7763=72...(3) Violated in 3 structures by 0.07 A. Peak 7777 from nnoeabs.peaks (7.21, 7.47, 107.96 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.94: QD TYR 102 + H GLY 104 OK 94 96 100 98 5.5-5.6 4736/1506=73...(6) QD PHE 107 - H GLY 104 far 4 76 5 - 5.9-6.3 Violated in 20 structures by 0.55 A. Peak 7778 from nnoeabs.peaks (6.76, 7.47, 107.96 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 42 + H GLY 104 OK 100 100 100 100 2.9-5.0 1.7/7779=80, 6798/3.0=64...(8) H VAL 110 - H GLY 104 far 0 76 0 - 8.3-8.7 HD22 ASN 99 - H GLY 104 far 0 100 0 - 8.4-9.9 HZ PHE 107 - H GLY 104 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7779 from nnoeabs.peaks (6.63, 7.47, 107.96 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 42 + H GLY 104 OK 97 97 100 100 3.1-4.8 1.7/7778=81, 6796/3.0=63...(9) Violated in 0 structures by 0.00 A. Peak 7780 from nnoeabs.peaks (8.48, 7.47, 107.96 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: H TYR 102 + H GLY 104 OK 99 100 100 99 3.6-3.7 506/1506=85, 3.6/8568=76...(4) Violated in 0 structures by 0.00 A. Peak 7781 from nnoeabs.peaks (1.98, 8.09, 117.34 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.94: HB3 GLN 103 + H GLN 105 OK 94 100 100 95 2.6-4.0 4.4/520=57, 1287/7765=56...(7) HB2 LYS 46 - H GLN 105 far 0 83 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 7783 from nnoeabs.peaks (2.91, 8.09, 117.34 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.86: HB2 ASP 100 + H GLN 105 OK 86 92 100 93 3.8-4.7 3.0/7689=74...(4) HB2 ASN 106 - H GLN 105 far 5 99 5 - 5.5-6.4 HB3 PHE 96 - H GLN 105 far 0 81 0 - 9.0-10.7 Violated in 1 structures by 0.01 A. Peak 7786 from nnoeabs.peaks (3.12, 8.63, 115.99 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASP 100 + H ASN 106 OK 97 99 100 98 3.6-4.3 3.0/7690=74, 7804/3.9=54...(6) HB2 PHE 107 + H ASN 106 OK 64 96 100 67 4.7-4.9 4827/1509=67 Violated in 0 structures by 0.00 A. Peak 7793 from nnoeabs.peaks (2.07, 7.81, 113.69 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: HB2 GLN 105 + HD21 ASN 106 OK 99 99 100 100 4.4-4.9 8674=97, 7797/1.7=83...(4) Violated in 0 structures by 0.00 A. Peak 7794 from nnoeabs.peaks (1.86, 7.81, 113.69 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: HB3 LYS 109 - HD21 ASN 106 poor 20 100 20 - 5.3-7.5 Violated in 20 structures by 1.42 A. Peak 7795 from nnoeabs.peaks (1.78, 7.81, 113.69 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.97: HD2 LYS 109 + HD21 ASN 106 OK 88 93 95 100 2.6-5.5 7799/1.7=82, 3.0/7796=51...(14) HD3 LYS 109 + HD21 ASN 106 OK 72 97 75 100 4.3-6.6 ~7799=59, 3.0/7796=51...(15) Violated in 5 structures by 0.07 A. Peak 7796 from nnoeabs.peaks (1.55, 7.81, 113.69 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 109 + HD21 ASN 106 OK 100 100 100 100 3.8-5.4 7800/1.7=86, 7789/3.5=70...(10) Violated in 9 structures by 0.10 A. Peak 7797 from nnoeabs.peaks (2.07, 6.94, 113.69 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.90: HB2 GLN 105 + HD22 ASN 106 OK 90 99 100 91 4.1-5.0 8674/1.7=81, 525/5.7=47 Violated in 13 structures by 0.02 A. Peak 7798 from nnoeabs.peaks (1.86, 6.94, 113.69 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HB3 LYS 109 - HD22 ASN 106 far 0 98 0 - 5.8-7.3 Violated in 20 structures by 2.21 A. Peak 7799 from nnoeabs.peaks (1.77, 6.94, 113.69 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.98: HD2 LYS 109 + HD22 ASN 106 OK 98 98 100 99 3.1-4.5 7834=59, 3.0/7801=55...(12) HD3 LYS 109 - HD22 ASN 106 poor 20 99 20 - 4.8-6.3 Violated in 13 structures by 0.17 A. Peak 7800 from nnoeabs.peaks (1.55, 6.94, 113.69 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.85: HG3 LYS 109 + HD22 ASN 106 OK 85 100 85 100 4.3-6.0 3.0/7799=76, 7796/1.7=73...(10) Violated in 14 structures by 0.37 A. Peak 7801 from nnoeabs.peaks (3.03, 6.94, 113.69 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.34: HE3 LYS 109 + HD22 ASN 106 OK 34 100 35 98 2.2-6.6 3.0/7799=68, 7802/1.7=55...(9) HE2 LYS 109 - HD22 ASN 106 far 15 100 15 - 3.0-6.9 Violated in 16 structures by 1.05 A. Peak 7802 from nnoeabs.peaks (3.02, 7.81, 113.69 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.79: HE3 LYS 109 + HD21 ASN 106 OK 70 100 70 100 3.4-6.9 7801/1.7=78, 8591=64...(8) HE2 LYS 109 + HD21 ASN 106 OK 30 100 30 99 3.2-7.4 ~7801=57, 1.8/8591=51...(9) Violated in 15 structures by 0.35 A. Peak 7809 from nnoeabs.peaks (4.38, 8.95, 121.79 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.51: HA GLN 105 + H PHE 107 OK 51 100 65 79 4.9-5.9 5850/1509=76, 7806/4.5=10 Violated in 20 structures by 0.73 A. Peak 7830 from nnoeabs.peaks (4.66, 8.84, 116.35 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.57: HA ASN 106 + H ASN 108 OK 57 95 100 60 3.1-3.5 3.6/537=60 Violated in 0 structures by 0.00 A. Peak 7831 from nnoeabs.peaks (1.50, 7.65, 113.15 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.73: HG2 LYS 109 + HD21 ASN 108 OK 73 73 100 99 2.2-4.5 7498/1.7=98, ~7833=34...(4) Violated in 0 structures by 0.00 A. Peak 7832 from nnoeabs.peaks (1.50, 6.97, 113.15 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.73: HG2 LYS 109 + HD22 ASN 108 OK 73 73 100 100 2.3-4.0 7498=99, 7831/1.7=64...(8) Violated in 0 structures by 0.00 A. Peak 7838 from nnoeabs.peaks (2.90, 7.48, 119.90 ppm; 4.19 A): 3 out of 3 assignments used, quality = 1.00: HB2 ASN 106 + H LYS 109 OK 99 100 100 99 3.0-3.2 7808=69, 7787/1325=55...(9) HB2 ASP 100 + H LYS 109 OK 66 97 100 68 4.5-5.1 6743/8451=39...(8) HB3 PHE 96 + H LYS 109 OK 29 68 55 79 4.8-5.4 7640/8451=28...(7) Violated in 0 structures by 0.00 A. Peak 7850 from nnoeabs.peaks (7.21, 6.79, 121.06 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 107 + H VAL 110 OK 87 87 100 100 4.3-4.7 7861/1336=70...(7) Violated in 4 structures by 0.01 A. Peak 7884 from nnoeabs.peaks (1.22, 6.79, 121.06 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: HB3 LEU 111 + H VAL 110 OK 98 99 100 99 4.4-4.6 1340/1513=74...(7) Violated in 17 structures by 0.07 A. Peak 7917 from nnoeabs.peaks (0.93, 8.03, 112.26 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 115 + H SER 112 OK 99 99 100 100 3.5-3.9 7974/3.0=85...(15) QD1 LEU 41 - H SER 112 far 0 100 0 - 6.4-8.2 HB2 GLN 42 - H SER 112 far 0 92 0 - 9.6-11.0 QD1 LEU 117 - H SER 112 far 0 76 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 7925 from nnoeabs.peaks (8.36, 8.03, 112.26 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: H VAL 115 + H SER 112 OK 99 100 100 99 4.7-5.0 1770/3.0=79...(6) Violated in 2 structures by 0.00 A. Peak 7926 from nnoeabs.peaks (7.27, 7.58, 117.75 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.87: QD PHE 96 + H SER 113 OK 79 100 90 88 4.2-5.3 4708/1351=60...(4) QE PHE 96 + H SER 113 OK 36 68 70 75 4.5-6.0 7927/1350=30...(5) HE ARG 71 - H CYS 76 far 0 76 0 - 8.2-11.7 Violated in 7 structures by 0.13 A. Peak 7929 from nnoeabs.peaks (1.98, 7.58, 117.75 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 114 + H SER 113 OK 100 100 100 100 3.7-4.0 1356/1516=86...(11) HB2 GLU 94 - H SER 113 far 0 83 0 - 6.6-8.4 HB2 ARG 71 - H CYS 76 far 0 91 0 - 7.0-8.8 HB3 GLU 94 - H SER 113 far 0 73 0 - 7.2-8.5 HG LEU 45 - H SER 113 far 0 99 0 - 8.6-10.5 HB2 LEU 41 - H SER 113 far 0 100 0 - 8.8-9.7 HB2 LYS 46 - H CYS 76 far 0 71 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 7930 from nnoeabs.peaks (0.83, 7.58, 117.75 ppm; 4.90 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 93 + H SER 113 OK 96 100 100 96 4.9-5.3 8525/3.0=77...(6) QD2 LEU 114 + H SER 113 OK 85 85 100 100 4.1-4.3 7957=85, 2.1/7929=79...(13) QG1 VAL 115 - H SER 113 far 0 100 0 - 6.2-6.4 HB2 ASN 118 - H SER 113 far 0 97 0 - 9.1-10.4 QD2 LEU 55 - H SER 113 far 0 92 0 - 9.7-10.7 QD2 LEU 91 - H SER 113 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 7961 from nnoeabs.peaks (3.86, 8.37, 121.97 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.93: HB2 SER 13 + H VAL 115 OK 85 97 100 88 4.9-5.6 6288/5113=77...(4) HA THR 116 + H VAL 115 OK 55 57 100 97 5.3-5.5 3.0/1518=89, 3.6/1772=57 HA LYS 119 - H VAL 115 far 0 65 0 - 8.4-9.2 Violated in 6 structures by 0.01 A. Peak 7962 from nnoeabs.peaks (1.33, 8.37, 121.97 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 17 + H VAL 115 OK 100 100 100 100 3.4-4.7 7977/5113=87...(10) HG3 LYS 119 - H VAL 115 far 0 95 0 - 6.3-9.0 HG CYS 87 - H VAL 115 far 0 83 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 8001 from nnoeabs.peaks (0.82, 8.66, 122.46 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.98: QD1 LEU 93 + H LEU 117 OK 98 99 100 99 3.0-3.9 7607/3.0=57, 2.1/7613=54...(15) HB2 ASN 118 - H LEU 117 far 0 100 0 - 4.8-5.5 QD2 LEU 114 - H LEU 117 far 0 60 0 - 4.9-5.2 QG1 VAL 115 - H LEU 117 far 0 99 0 - 4.9-5.5 QD2 LEU 91 - H LEU 117 far 0 99 0 - 5.9-6.8 QD1 LEU 111 - H LEU 117 far 0 68 0 - 6.6-8.6 QD1 LEU 59 - H LEU 117 far 0 85 0 - 7.2-9.9 QD2 LEU 55 - H LEU 117 far 0 71 0 - 7.6-8.7 Violated in 1 structures by 0.01 A. Peak 8002 from nnoeabs.peaks (0.75, 8.66, 122.46 ppm; 4.53 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + H LEU 117 OK 99 99 100 100 3.9-4.9 7613=94, 2.1/8001=90...(12) QD1 LEU 91 + H LEU 117 OK 92 100 100 92 3.9-4.6 8004/3.0=37, 7989/595=31...(11) QD1 LEU 114 - H LEU 117 far 0 71 0 - 6.5-6.8 HG LEU 111 - H LEU 117 far 0 100 0 - 8.1-10.0 QD2 LEU 111 - H LEU 117 far 0 90 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 8017 from nnoeabs.peaks (6.81, 7.74, 118.75 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.87: HH2 TRP 20 + H ASN 118 OK 87 87 100 100 3.3-3.8 8018/3.0=66, 4658/599=51...(13) Violated in 0 structures by 0.00 A. Peak 8020 from nnoeabs.peaks (7.31, 6.12, 108.19 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.95: HZ2 TRP 20 + HD22 ASN 118 OK 82 83 100 99 3.1-5.5 2.8/8140=62, 4656/3.5=58...(7) HD1 TRP 20 + HD22 ASN 118 OK 70 71 100 99 3.0-4.7 2.6/8140=64, 4635=63...(6) Violated in 0 structures by 0.00 A. Peak 8025 from nnoeabs.peaks (3.22, 6.12, 108.19 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.61: HB3 TRP 20 + HD22 ASN 118 OK 61 99 75 83 2.6-7.0 3.9/4635=63, 5.3/8140=42 Violated in 7 structures by 0.47 A. Peak 8026 from nnoeabs.peaks (1.42, 5.53, 108.19 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.25: HG LEU 24 + HD21 ASN 118 OK 25 68 50 72 5.6-7.8 4627/4634=55, 6551/8386=38 QB ALA 122 - HD21 ASN 118 lone 11 97 100 11 2.8-5.9 8023/4.4=10 HG LEU 59 - HD21 ASN 118 far 0 78 0 - 7.2-13.4 HB3 LEU 91 - HD21 ASN 118 far 0 100 0 - 9.5-12.4 Violated in 20 structures by 0.93 A. Peak 8027 from nnoeabs.peaks (1.12, 7.60, 118.81 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 120 + H LYS 119 OK 100 100 100 100 3.4-3.8 8041=100, 1395/1522=79...(13) QD2 LEU 117 - H LYS 119 far 0 89 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 8028 from nnoeabs.peaks (1.00, 7.60, 118.81 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.74: QG1 VAL 120 + H LYS 119 OK 60 60 100 100 4.1-4.6 2.1/8041=84, 4.0/1522=73...(13) QD1 LEU 58 + H LYS 119 OK 34 100 50 69 4.8-6.1 8021/3.6=32, 3382/603=27...(5) QD2 LEU 58 - H LYS 119 far 0 99 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 8029 from nnoeabs.peaks (0.90, 7.60, 118.81 ppm; 4.37 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 117 - H LYS 119 far 0 97 0 - 5.3-5.8 QD1 LEU 126 - H LYS 119 far 0 97 0 - 5.6-7.3 QG2 VAL 115 - H LYS 119 far 0 68 0 - 5.8-6.4 QD2 LEU 126 - H LYS 119 far 0 68 0 - 7.4-9.5 QD1 ILE 124 - H LYS 119 far 0 97 0 - 7.4-7.9 QD2 LEU 59 - H LYS 119 far 0 90 0 - 7.4-9.8 Violated in 20 structures by 0.49 A. Peak 8062 from nnoeabs.peaks (0.83, 8.65, 114.21 ppm; 4.65 A): 2 out of 7 assignments used, quality = 0.95: QD2 LEU 91 + H VAL 120 OK 88 89 100 99 4.7-5.3 8369/1395=76, 7590=67...(6) QD1 LEU 93 + H VAL 120 OK 59 100 60 99 4.9-6.2 8378/1395=87...(5) HB2 ASN 118 - H VAL 120 poor 19 97 20 - 5.1-6.3 QG1 VAL 115 - H VAL 120 far 0 100 0 - 5.9-6.3 QD1 LEU 59 - H VAL 120 far 0 98 0 - 7.0-8.8 QD2 LEU 114 - H VAL 120 far 0 85 0 - 8.9-9.2 QD2 LEU 55 - H VAL 120 far 0 92 0 - 9.3-11.0 Violated in 4 structures by 0.01 A. Peak 8075 from nnoeabs.peaks (0.92, 7.69, 109.09 ppm; 4.56 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 117 + H THR 121 OK 85 93 100 91 3.8-5.1 8084/5308=71...(5) QD1 LEU 126 + H THR 121 OK 67 92 95 77 4.1-5.5 8099/1802=37...(5) QD1 LEU 55 - H THR 121 far 0 96 0 - 6.7-8.3 QG2 VAL 115 - H THR 121 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 8096 from nnoeabs.peaks (1.02, 7.65, 125.52 ppm; 4.65 A): 2 out of 3 assignments used, quality = 0.70: QD1 LEU 58 + H ALA 122 OK 61 92 70 94 4.5-5.9 8078/3.6=64, 8086/627=51...(5) QG1 VAL 120 + H ALA 122 OK 23 93 25 100 5.3-5.7 3.9/624=83, 5290/1797=73...(6) QD2 LEU 58 - H ALA 122 far 8 76 10 - 4.6-7.0 Violated in 16 structures by 0.20 A. Peak 8097 from nnoeabs.peaks (1.13, 7.65, 125.52 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 120 + H ALA 122 OK 97 97 100 100 3.9-4.3 3.9/624=87, 1395/1797=80...(10) QD2 LEU 117 - H ALA 122 far 0 100 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 8099 from nnoeabs.peaks (0.92, 8.16, 117.45 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.42: QD1 LEU 126 + H ASP 123 OK 42 93 100 45 4.3-5.4 8079/1807=26...(3) QD1 LEU 117 - H ASP 123 far 0 95 0 - 7.2-8.6 QD1 LEU 55 - H ASP 123 far 0 95 0 - 9.6-11.2 Violated in 5 structures by 0.05 A. Peak 8100 from nnoeabs.peaks (1.56, 8.16, 117.45 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.98: HG12 ILE 124 + H ASP 123 OK 98 99 100 99 3.4-3.9 1413/633=89...(4) Violated in 0 structures by 0.00 A. Peak 8107 from nnoeabs.peaks (1.43, 7.78, 118.86 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 122 + H ILE 124 OK 88 90 100 97 4.4-4.6 3.6/633=65, 2.1/8111=63...(6) HB3 LEU 91 - H ILE 124 far 0 100 0 - 8.5-9.6 HG LEU 59 - H ILE 124 far 0 65 0 - 8.9-11.4 Violated in 20 structures by 0.46 A. Peak 8108 from nnoeabs.peaks (1.36, 7.78, 118.86 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.94: QG2 THR 121 + H ILE 124 OK 94 96 100 98 4.8-5.3 8088/1413=65...(5) Violated in 20 structures by 0.69 A. Peak 8109 from nnoeabs.peaks (3.95, 7.78, 118.86 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 125 + H ILE 124 OK 96 100 100 96 4.9-5.0 3.0/1527=86, ~5935=41...(4) HA3 GLY 125 + H ILE 124 OK 96 100 100 96 5.2-5.3 3.0/1527=86, ~5935=41...(4) Violated in 18 structures by 0.02 A. Peak 8110 from nnoeabs.peaks (4.42, 7.78, 118.86 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: HA THR 121 + H ILE 124 OK 99 99 100 100 2.8-3.4 8180=84, 8117/1414=57...(9) Violated in 0 structures by 0.00 A. Peak 8111 from nnoeabs.peaks (4.26, 7.78, 118.86 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 122 + H ILE 124 OK 98 100 100 98 3.7-4.4 2.1/8107=80, 629/633=78...(4) HA LEU 58 - H ILE 124 far 0 95 0 - 8.8-11.1 Violated in 1 structures by 0.00 A. Peak 8127 from nnoeabs.peaks (4.63, 8.32, 111.80 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.87: HA ASP 123 + H GLY 125 OK 87 100 100 87 3.6-3.7 634/1527=87 Violated in 0 structures by 0.00 A. Peak 8128 from nnoeabs.peaks (1.99, 7.72, 127.22 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.83: HB ILE 124 + H LEU 126 OK 83 100 100 83 3.3-5.5 639/644=79, 5347/1425=13 Violated in 4 structures by 0.05 A. Peak 8131 from nnoeabs.peaks (6.11, 10.21, 131.78 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.92: HD22 ASN 118 + HE1 TRP 20 OK 92 92 100 100 2.2-4.2 1.7/8386=80, 4635/2.6=70...(7) Violated in 0 structures by 0.00 A. Peak 8139 from nnoeabs.peaks (10.22, 5.53, 108.19 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: HE1 TRP 20 + HD21 ASN 118 OK 93 93 100 100 2.6-5.2 8386=89, 2.6/4634=85...(7) Violated in 0 structures by 0.00 A. Peak 8140 from nnoeabs.peaks (10.19, 6.12, 108.19 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.85: HE1 TRP 20 + HD22 ASN 118 OK 85 85 100 100 2.2-4.2 2.6/4635=86, 8131=76...(7) Violated in 0 structures by 0.00 A. Peak 8141 from nnoeabs.peaks (9.60, 7.41, 108.67 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.95: H TYR 67 + HD21 ASN 79 OK 95 100 95 100 1.9-6.2 7206=100, 7207/1.7=91...(9) Violated in 10 structures by 0.14 A. Peak 8142 from nnoeabs.peaks (9.59, 8.11, 108.67 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: H TYR 67 + HD22 ASN 79 OK 100 100 100 100 2.0-4.8 7207=98, 7206/1.7=81...(11) Violated in 1 structures by 0.00 A. Peak 8143 from nnoeabs.peaks (4.38, 8.11, 108.67 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.76: HA CYS 76 + HD22 ASN 79 OK 76 78 100 97 2.3-4.1 6100/1154=49...(10) HA SER 35 - H GLY 39 far 0 63 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 8144 from nnoeabs.peaks (8.26, 8.11, 108.67 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: H VAL 49 + HD22 ASN 79 OK 99 99 100 100 4.0-5.8 6910/1.7=88, 992/7383=86...(10) H GLU 69 - HD22 ASN 79 far 15 100 15 - 5.8-7.1 Violated in 1 structures by 0.03 A. Peak 8145 from nnoeabs.peaks (8.24, 7.41, 108.67 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.94: H VAL 49 + HD21 ASN 79 OK 94 95 100 100 2.8-5.6 6910=95, 992/7381=78...(10) H GLU 69 - HD21 ASN 79 far 0 73 0 - 6.9-8.6 Violated in 1 structures by 0.03 A. Peak 8146 from nnoeabs.peaks (7.21, 8.11, 108.67 ppm; 5.26 A): 2 out of 5 assignments used, quality = 1.00: QD TYR 67 + HD22 ASN 79 OK 99 99 100 100 2.1-3.9 4829/7207=79...(15) QD PHE 107 + H GLY 39 OK 33 48 70 98 5.7-6.7 4802/4.4=59, 4800/4.9=59...(7) QD TYR 102 - HD22 ASN 79 far 0 89 0 - 7.9-9.6 QE PHE 40 - H GLY 39 far 0 54 0 - 8.0-8.3 H LYS 65 - HD22 ASN 79 far 0 99 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 8200 from nnoeabs.peaks (1.91, 8.09, 119.66 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: HB ILE 22 + H LEU 24 OK 100 100 100 100 4.4-4.7 74/1438=82, 2.1/6428=70...(6) HB2 LEU 21 + H LEU 24 OK 85 87 100 98 5.1-5.5 3.0/1574=82, 4.6/1573=56...(6) HG LEU 58 - H LEU 24 far 0 73 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 8278 from nnoeabs.peaks (8.39, 7.77, 103.67 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.58: H LEU 51 + H GLY 48 OK 47 57 100 82 3.7-4.2 4.8/6881=52, 6895/3.0=33...(5) H ILE 80 + H GLY 48 OK 21 87 25 98 5.6-6.8 7407/3.0=66...(8) Violated in 0 structures by 0.00 A. Peak 8336 from nnoeabs.peaks (9.11, 7.40, 122.83 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.87: H ARG 71 + H GLU 75 OK 87 97 90 99 4.2-6.1 8415/1132=70...(5) Violated in 9 structures by 0.21 A. Peak 8384 from nnoeabs.peaks (3.00, 9.21, 119.92 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.54: HE2 LYS 109 + H ASP 97 OK 54 71 90 85 4.3-5.9 8589/3.6=45, 8592=39...(5) HE3 LYS 109 - H ASP 97 far 7 71 10 - 4.3-6.1 HA VAL 110 - H ASP 97 far 0 87 0 - 6.3-6.9 HB3 TYR 102 - H ASP 97 far 0 100 0 - 8.7-9.9 Violated in 20 structures by 0.32 A. Peak 8385 from nnoeabs.peaks (3.90, 8.49, 110.01 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-2.9 3.0=100 * HA3 GLY 2 + H GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 8386 from nnoeabs.peaks (5.54, 10.21, 131.78 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.94: HD21 ASN 118 + HE1 TRP 20 OK 94 94 100 100 2.6-5.2 8139=85, 1.7/8131=83...(7) Violated in 0 structures by 0.00 A. Peak 8387 from nnoeabs.peaks (4.60, 10.21, 131.78 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 20 + HE1 TRP 20 OK 99 99 100 100 4.9-5.1 2024=99, 4532/2.6=98...(4) Violated in 0 structures by 0.00 A. Peak 8388 from nnoeabs.peaks (3.55, 10.21, 131.78 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 118 + HE1 TRP 20 OK 100 100 100 100 3.9-5.0 4648/2.8=96, 4657/5.0=62...(7) Violated in 0 structures by 0.00 A. Peak 8389 from nnoeabs.peaks (2.20, 8.94, 121.12 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.97: HB VAL 26 + H LEU 54 OK 97 97 100 100 2.9-3.5 8422=86, 2.1/8231=84...(17) HB VAL 49 - H LEU 54 far 0 87 0 - 7.0-7.8 HB3 LEU 117 - H LEU 54 far 0 63 0 - 8.5-9.4 HB2 PRO 68 - H LEU 54 far 0 60 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 8415 from nnoeabs.peaks (1.81, 9.10, 121.85 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLU 75 + H ARG 71 OK 84 100 90 93 2.9-6.2 3.0/7279=55, 3.0/8335=47...(7) HB2 GLU 69 - H ARG 71 far 0 76 0 - 5.8-7.5 HG2 GLU 73 - H ARG 71 far 0 63 0 - 7.6-9.5 HG3 GLU 73 - H ARG 71 far 0 60 0 - 7.7-10.0 Violated in 4 structures by 0.24 A. Peak 8440 from nnoeabs.peaks (1.28, 8.65, 114.21 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 116 + H VAL 120 OK 98 98 100 100 2.9-3.4 8054/1395=85...(16) HG LEU 54 - H VAL 120 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8441 from nnoeabs.peaks (1.40, 8.65, 114.21 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 122 + H VAL 120 OK 91 92 100 100 4.4-5.1 2.9/1797=82, 8094=70...(8) QG2 THR 121 + H VAL 120 OK 81 81 100 100 3.6-4.2 8071=80, 8087/1395=69...(10) HB3 LEU 93 - H VAL 120 far 5 92 5 - 5.3-6.6 HG LEU 59 - H VAL 120 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8451 from nnoeabs.peaks (0.02, 7.48, 119.90 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + H LYS 109 OK 99 100 100 99 3.4-4.1 1336/1512=73...(9) Violated in 0 structures by 0.00 A. Peak 8464 from nnoeabs.peaks (5.04, 8.59, 122.52 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + H VAL 18 OK 100 100 100 100 4.0-4.5 2.8/44=78, 8467/1432=73...(9) Violated in 2 structures by 0.00 A. Peak 8467 from nnoeabs.peaks (5.04, 7.99, 118.31 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.96: HG1 THR 17 + H THR 17 OK 96 99 100 97 1.9-2.7 2.8/820=58, 3.0/821=47...(10) HG1 THR 17 - H THR 116 far 0 70 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 8472 from nnoeabs.peaks (5.04, 8.45, 118.13 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: HG1 THR 17 + H GLN 16 OK 97 99 100 98 3.8-4.6 8467/34=84, 8464/1537=54...(6) Violated in 0 structures by 0.00 A. Peak 8538 from nnoeabs.peaks (7.14, 7.14, 84.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 53 + HE ARG 53 OK 100 100 - 100 Peak 8539 from nnoeabs.peaks (3.18, 7.14, 84.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 53 + HE ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 PHE 83 - HE ARG 53 far 0 63 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 8540 from nnoeabs.peaks (3.09, 7.14, 84.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 53 + HE ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 CYS 52 - HE ARG 53 poor 19 78 40 61 4.5-7.2 6902/8543=21...(7) Violated in 0 structures by 0.00 A. Peak 8541 from nnoeabs.peaks (1.83, 7.14, 84.23 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 53 + HE ARG 53 OK 100 100 100 100 2.1-3.4 4.0=100 HB3 ARG 92 + HE ARG 92 OK 24 24 100 99 3.2-5.2 5.1=75, 4457/2.9=36...(13) HG13 ILE 63 - HE ARG 53 far 0 99 0 - 6.4-10.5 HB3 ARG 57 - HE ARG 53 far 0 93 0 - 8.7-11.8 HB2 GLU 69 - HE ARG 53 far 0 99 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 8542 from nnoeabs.peaks (1.61, 7.14, 84.23 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 53 + HE ARG 53 OK 100 100 100 100 2.2-3.6 4.0=100 HG12 ILE 63 - HE ARG 53 far 0 99 0 - 5.9-11.4 HG2 ARG 57 - HE ARG 53 far 0 63 0 - 7.7-12.3 HG LEU 51 - HE ARG 53 far 0 68 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8543 from nnoeabs.peaks (0.89, 7.14, 84.23 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 49 + HE ARG 53 OK 100 100 100 100 1.9-3.1 6968/2.9=79, 6971/2.9=71...(9) QD1 ILE 124 - HE ARG 92 far 0 35 0 - 8.4-12.1 QD2 LEU 59 - HE ARG 92 far 0 34 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 8544 from nnoeabs.peaks (7.26, 7.26, 84.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 57 + HE ARG 57 OK 100 100 - 100 Peak 8546 from nnoeabs.peaks (4.11, 7.26, 84.12 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 57 + HE ARG 57 OK 100 100 100 100 2.5-4.8 3332/2.9=91, 3298/2.9=86...(10) HA LEU 24 + HE ARG 57 OK 82 97 90 94 2.9-6.9 4.0/8551=57, 6471=39...(9) HA3 GLY 25 - HE ARG 57 poor 19 100 45 43 4.2-7.4 5494=12, 1.8/5493=9...(7) Violated in 0 structures by 0.00 A. Peak 8547 from nnoeabs.peaks (3.32, 7.26, 84.12 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 57 + HE ARG 57 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 PRO 60 - HE ARG 57 far 0 83 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 8548 from nnoeabs.peaks (3.13, 7.26, 84.12 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 57 + HE ARG 57 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 CYS 52 - HE ARG 57 far 0 97 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 8549 from nnoeabs.peaks (1.58, 7.26, 84.12 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 57 + HE ARG 57 OK 100 100 100 100 2.1-3.6 3.5=100 HG2 ARG 53 - HE ARG 57 far 3 63 5 - 4.0-10.3 HG12 ILE 63 - HE ARG 57 far 0 83 0 - 7.0-12.2 HB3 LEU 126 - HE ARG 57 far 0 81 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 8550 from nnoeabs.peaks (1.49, 7.26, 84.12 ppm; 4.56 A): 2 out of 3 assignments used, quality = 0.91: HG3 ARG 57 + HE ARG 57 OK 87 87 100 100 2.3-3.5 3.5=100 HB2 LEU 24 + HE ARG 57 OK 31 81 40 95 5.1-7.4 3.1/8551=61, 8479/4.9=36...(8) HB3 LEU 58 - HE ARG 57 far 0 100 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 8551 from nnoeabs.peaks (0.64, 7.26, 84.12 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.80: QD2 LEU 24 + HE ARG 57 OK 80 83 100 96 2.1-5.4 6469/2.9=54, 7039/3.5=38...(8) QG2 VAL 26 - HE ARG 57 poor 17 87 20 - 4.5-6.7 QD1 LEU 21 - HE ARG 57 far 0 97 0 - 8.5-10.7 Violated in 2 structures by 0.06 A. Peak 8557 from nnoeabs.peaks (7.25, 7.25, 85.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 71 + HE ARG 71 OK 100 100 - 100 Peak 8560 from nnoeabs.peaks (3.20, 7.25, 85.04 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 71 + HE ARG 71 OK 89 89 100 100 2.3-2.9 2.9=100 HD2 ARG 71 + HE ARG 71 OK 87 87 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8561 from nnoeabs.peaks (1.75, 7.25, 85.04 ppm; 5.01 A): 3 out of 4 assignments used, quality = 1.00: HG2 ARG 71 + HE ARG 71 OK 100 100 100 100 2.3-3.8 3.6=100 HG3 ARG 71 + HE ARG 71 OK 97 97 100 100 2.1-3.5 3.6=100 HB3 ARG 71 + HE ARG 71 OK 89 89 100 100 4.4-5.2 4.6=100 HB3 LYS 46 - HE ARG 71 far 0 99 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 8562 from nnoeabs.peaks (7.18, 7.18, 84.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 81 + HE ARG 81 OK 100 100 - 100 Peak 8565 from nnoeabs.peaks (3.21, 7.18, 84.31 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 81 + HE ARG 81 OK 97 97 100 100 2.3-2.9 2.9=100 HB3 PHE 83 - HE ARG 81 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8566 from nnoeabs.peaks (3.13, 7.18, 84.31 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 81 + HE ARG 81 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 CYS 52 - HE ARG 81 far 0 96 0 - 9.6-14.5 HB3 ASP 100 - HE ARG 81 far 0 96 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 8567 from nnoeabs.peaks (1.91, 7.18, 84.31 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 81 + HE ARG 81 OK 100 100 100 100 2.7-4.6 5.0=100 HB2 LEU 84 - HE ARG 81 poor 12 99 25 48 4.5-8.9 6135/6.3=47 HG LEU 84 - HE ARG 81 far 4 78 5 - 5.8-8.8 HB2 GLU 64 - HE ARG 81 far 3 65 5 - 6.1-14.5 HB ILE 80 - HE ARG 81 far 0 96 0 - 6.5-9.2 HB3 GLU 64 - HE ARG 81 far 0 71 0 - 7.3-14.5 Violated in 0 structures by 0.00 A. Peak 8568 from nnoeabs.peaks (4.50, 7.47, 107.96 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.81: HA LEU 101 + H GLY 104 OK 81 100 100 81 3.2-3.5 1735/1506=48...(4) Violated in 0 structures by 0.00 A. Peak 8569 from nnoeabs.peaks (8.66, 8.21, 121.29 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: H ASN 12 + H MET 11 OK 99 99 100 100 2.1-4.6 4.6=100 H ASN 106 + H ASP 100 OK 49 52 100 93 4.9-5.3 7690/2.9=84, 3.9/492=27...(4) Violated in 0 structures by 0.00 A. Peak 8571 from nnoeabs.peaks (4.23, 7.37, 111.63 ppm; 5.17 A): 2 out of 3 assignments used, quality = 0.94: HA THR 17 + HE21 GLN 16 OK 77 100 80 96 3.2-8.2 ~39=40, ~38=40, ~5452=38...(9) HA SER 13 + HE21 GLN 16 OK 73 89 85 97 2.0-8.2 8181/3.5=67, 8182/3.5=65...(5) HB THR 19 - HE21 GLN 16 far 0 90 0 - 6.2-9.4 Violated in 1 structures by 0.00 A. Peak 8572 from nnoeabs.peaks (4.37, 7.88, 119.17 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: HA SER 35 + H ASP 36 OK 97 97 100 100 2.2-3.5 3.6=100 HA PHE 40 - H ASP 36 far 0 63 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 8573 from nnoeabs.peaks (4.06, 7.72, 117.75 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 55 + H LEU 58 OK 98 99 100 100 3.4-4.0 8639=77, 7071/271=53...(12) Violated in 0 structures by 0.00 A. Peak 8588 from nnoeabs.peaks (7.19, 8.05, 119.04 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + H GLN 42 OK 100 100 100 100 3.6-5.0 4766=97, 2.2/4767=93...(16) Violated in 0 structures by 0.00 A. Peak 8666 from nnoeabs.peaks (1.78, 8.77, 119.55 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 37 + H GLU 15 OK 99 99 100 100 4.1-5.3 6702=81, 6676/3.0=78...(13) HG3 PRO 30 - H GLU 15 far 0 90 0 - 9.5-12.4 Violated in 3 structures by 0.03 A. Peak 8693 from nnoeabs.peaks (3.21, 9.10, 121.85 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 71 + H ARG 71 OK 92 92 100 100 2.8-4.5 3878=92, 1.8/3886=89...(16) HD3 ARG 71 + H ARG 71 OK 83 83 100 100 2.3-4.6 1.8/3878=91, 3886=83...(16) Violated in 0 structures by 0.00 A. Peak 8699 from nnoeabs.peaks (4.83, 8.79, 113.48 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.87: HA ASP 97 + H ASN 99 OK 87 90 100 97 3.7-4.1 3.6/486=65, 7663/488=60...(4) HA PHE 96 - H ASN 99 far 0 85 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 8702 from nnoeabs.peaks (7.11, 7.11, 84.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 92 + HE ARG 92 OK 100 100 - 100 Peak 8703 from nnoeabs.peaks (3.15, 7.11, 84.56 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 92 + HE ARG 92 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 92 + HE ARG 92 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 57 - HE ARG 53 far 0 22 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 8707 from nnoeabs.peaks (7.98, 7.98, 81.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 85 + HE ARG 85 OK 100 100 - 100 Peak 8708 from nnoeabs.peaks (6.96, 7.98, 81.89 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8710 from nnoeabs.peaks (3.33, 7.98, 81.89 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 85 + HE ARG 85 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8711 from nnoeabs.peaks (3.03, 7.98, 81.89 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HD2 ARG 85 + HE ARG 85 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 8712 from nnoeabs.peaks (1.95, 7.98, 81.89 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: HB2 ARG 85 + HE ARG 85 OK 94 100 100 94 2.0-4.6 5.0=49, ~4280=25...(13) HB3 ARG 85 + HE ARG 85 OK 90 100 95 94 2.0-4.9 5.0=49, ~4280=25...(13) HB3 GLU 64 - HE ARG 85 far 0 95 0 - 5.5-11.7 HB2 GLU 64 - HE ARG 85 far 0 97 0 - 5.6-11.0 HB ILE 80 - HE ARG 85 far 0 68 0 - 9.9-13.9 Violated in 2 structures by 0.00 A. Peak 8713 from nnoeabs.peaks (1.65, 7.98, 81.89 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 85 + HE ARG 85 OK 100 100 100 100 2.2-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 8714 from nnoeabs.peaks (1.50, 7.98, 81.89 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.99: HG2 ARG 85 + HE ARG 85 OK 99 99 100 100 2.2-4.0 4.0=100 HG3 ARG 92 - HE ARG 85 far 0 100 0 - 8.7-14.3 HG LEU 93 - HE ARG 85 far 0 95 0 - 9.3-14.1 HG2 ARG 92 - HE ARG 85 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 8736 from nnoeabs.peaks (4.81, 8.26, 117.58 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.92: HA TYR 67 + H GLU 69 OK 92 93 100 99 3.6-4.1 8296/324=56...(8) Violated in 0 structures by 0.00 A. Peak 8745 from nnoeabs.peaks (4.55, 7.98, 81.89 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.21: HA GLU 82 + HE ARG 85 OK 21 100 30 70 3.6-7.1 6143/5.0=30, 1692/7.2=29...(4) HA THR 95 - HE ARG 85 far 0 100 0 - 8.2-13.3 HA ASN 79 - HE ARG 85 far 0 100 0 - 8.7-12.7 Violated in 19 structures by 1.17 A. Peak 1820 from cnoeabs.peaks (8.49, 3.90, 44.62 ppm; 5.24 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 2 + HA2 GLY 2 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 2 + HA3 GLY 2 OK 100 100 100 100 2.3-3.0 3.0=100 H LYS 31 - HA2 GLY 2 far 0 98 0 - 9.6-33.0 H PHE 40 - HA2 GLY 2 far 0 100 0 - 9.9-33.1 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (3.90, 3.90, 44.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 2 + HA3 GLY 2 OK 100 100 - 100 * HA2 GLY 2 + HA2 GLY 2 OK 100 100 - 100 Peak 1822 from cnoeabs.peaks (4.63, 4.63, 55.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 Peak 1823 from cnoeabs.peaks (3.15, 4.63, 55.91 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (3.08, 4.63, 55.91 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (4.63, 3.15, 29.76 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (3.15, 3.15, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 1828 from cnoeabs.peaks (3.08, 3.15, 29.76 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB2 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (7.06, 3.15, 29.76 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (4.63, 3.08, 29.76 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (3.15, 3.08, 29.76 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1832 from cnoeabs.peaks (3.08, 3.08, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 1833 from cnoeabs.peaks (7.06, 3.08, 29.76 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (3.15, 7.06, 119.66 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (3.08, 7.06, 119.66 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (7.06, 7.06, 119.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 1838 from cnoeabs.peaks (8.21, 4.37, 55.90 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: * H MET 11 + HA MET 11 OK 100 100 100 100 2.8-2.9 2.9=100 H ASP 100 - HA GLN 105 far 0 47 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1839 from cnoeabs.peaks (4.37, 4.37, 55.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 HA GLN 105 + HA GLN 105 OK 47 47 - 100 Peak 1840 from cnoeabs.peaks (1.98, 4.37, 55.90 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 103 - HA GLN 105 far 0 54 0 - 4.4-5.2 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (1.92, 4.37, 55.90 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (2.38, 4.37, 55.90 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.96: * HG2 MET 11 + HA MET 11 OK 96 100 100 96 2.2-3.8 4.0=80, 1.8/1843=68, 5.0/10=33 HG2 GLU 15 - HA MET 11 far 0 97 0 - 4.8-9.8 HB2 GLN 103 - HA GLN 105 far 0 53 0 - 5.0-5.9 HG3 GLN 16 - HA MET 11 far 0 85 0 - 6.8-11.3 Violated in 3 structures by 0.01 A. Peak 1843 from cnoeabs.peaks (2.43, 4.37, 55.90 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 11 + HA MET 11 OK 99 100 100 99 2.4-3.9 4.0=95, 1.8/1842=81, 5.0/10=38 Violated in 2 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (4.37, 1.98, 33.25 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 76 - HB2 LYS 46 far 0 91 0 - 7.7-9.7 HA PHE 40 - HB2 LYS 46 far 0 55 0 - 8.0-9.1 HA SER 35 - HB2 MET 11 far 0 97 0 - 8.7-13.9 HA ASP 100 - HB2 LYS 46 far 0 84 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (1.98, 1.98, 33.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 HB2 LYS 46 + HB2 LYS 46 OK 88 88 - 100 Peak 1847 from cnoeabs.peaks (1.92, 1.98, 33.25 ppm; 2.69 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 80 - HB2 LYS 46 far 0 93 0 - 9.1-10.3 HB3 GLU 73 - HB2 LYS 46 far 0 94 0 - 9.3-12.7 HB2 GLU 38 - HB2 MET 11 far 0 71 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (2.38, 1.98, 33.25 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 15 - HB2 MET 11 far 10 97 10 - 4.5-10.2 HG3 GLN 16 - HB2 MET 11 far 4 85 5 - 5.2-13.3 HG2 PRO 70 - HB2 LYS 46 far 0 53 0 - 8.1-10.5 HB VAL 18 - HB2 MET 11 far 0 83 0 - 8.4-14.7 HB2 GLN 103 - HB2 LYS 46 far 0 93 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (2.43, 1.98, 33.25 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (4.37, 1.92, 33.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 35 - HB3 MET 11 far 0 97 0 - 7.4-14.4 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (1.98, 1.92, 33.25 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HB3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (1.92, 1.92, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 Peak 1854 from cnoeabs.peaks (2.38, 1.92, 33.25 ppm; 5.61 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 16 - HB3 MET 11 far 8 85 10 - 4.9-13.5 HG2 GLU 15 - HB3 MET 11 poor 5 97 25 23 3.5-11.1 13/4.2=21 HB VAL 18 - HB3 MET 11 far 0 83 0 - 7.7-15.6 Violated in 0 structures by 0.00 A. Peak 1855 from cnoeabs.peaks (2.43, 1.92, 33.25 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (4.37, 2.38, 31.86 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-3.8 4.0=100 HA PHE 40 - HB VAL 18 far 0 30 0 - 8.7-10.2 HA SER 35 - HB VAL 18 far 0 54 0 - 9.0-10.9 HA SER 35 - HG2 MET 11 far 0 97 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 1858 from cnoeabs.peaks (1.98, 2.38, 31.86 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 41 - HB VAL 18 far 0 58 0 - 7.1-8.3 HB2 MET 11 - HB VAL 18 far 0 58 0 - 8.4-14.7 HG LEU 45 - HB VAL 18 far 0 50 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (1.92, 2.38, 31.86 ppm; 4.60 A): 1 out of 7 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 21 - HB VAL 18 far 0 54 0 - 5.6-8.0 HB ILE 22 - HB VAL 18 far 0 56 0 - 6.5-7.5 HB3 MET 11 - HB VAL 18 far 0 58 0 - 7.7-15.6 HB2 GLU 38 - HG2 MET 11 far 0 71 0 - 8.0-15.7 HB2 GLU 28 - HB VAL 18 far 0 52 0 - 9.5-11.8 HB2 GLU 38 - HB VAL 18 far 0 34 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (2.38, 2.38, 31.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB VAL 18 + HB VAL 18 OK 42 42 - 100 Peak 1861 from cnoeabs.peaks (2.43, 2.38, 31.86 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 11 - HB VAL 18 far 0 58 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (4.37, 2.43, 31.86 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.9 4.0=100 HA SER 35 - HG3 MET 11 far 0 97 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 1864 from cnoeabs.peaks (1.98, 2.43, 31.86 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1865 from cnoeabs.peaks (1.92, 2.43, 31.86 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 38 - HG3 MET 11 far 0 71 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (2.38, 2.43, 31.86 ppm; 2.48 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 15 - HG3 MET 11 far 0 97 0 - 4.9-10.6 HG3 GLN 16 - HG3 MET 11 far 0 85 0 - 5.7-12.6 HB VAL 18 - HG3 MET 11 far 0 83 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (2.43, 2.43, 31.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 Peak 1869 from cnoeabs.peaks (4.75, 4.75, 53.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HA ASN 12 OK 100 100 - 100 Peak 1870 from cnoeabs.peaks (2.98, 4.75, 53.09 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HA ASN 12 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1871 from cnoeabs.peaks (2.88, 4.75, 53.09 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HA ASN 12 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (8.67, 2.98, 38.58 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.1-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (4.75, 2.98, 38.58 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1876 from cnoeabs.peaks (2.98, 2.98, 38.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HB2 ASN 12 OK 100 100 - 100 Peak 1877 from cnoeabs.peaks (2.88, 2.98, 38.58 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 12 + HB2 ASN 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 40 - HB2 ASN 12 far 0 97 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 1878 from cnoeabs.peaks (7.62, 2.98, 38.58 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (6.96, 2.98, 38.58 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HB2 ASN 12 OK 100 100 100 100 2.9-4.1 3.5=100 QE PHE 107 - HB2 ASN 12 far 0 57 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (8.67, 2.88, 38.58 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (4.75, 2.88, 38.58 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1882 from cnoeabs.peaks (2.98, 2.88, 38.58 ppm; 2.72 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 12 + HB3 ASN 12 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 (2.88, 2.88, 38.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 12 + HB3 ASN 12 OK 100 100 - 100 Peak 1884 from cnoeabs.peaks (7.62, 2.88, 38.58 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 1885 from cnoeabs.peaks (6.96, 2.88, 38.58 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 12 + HB3 ASN 12 OK 100 100 100 100 2.1-3.9 3.5=100 QE PHE 107 - HB3 ASN 12 far 0 57 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 1886 from cnoeabs.peaks (8.50, 4.21, 60.93 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * H SER 13 + HA SER 13 OK 100 100 100 100 2.9-2.9 2.9=100 H GLU 28 - HA VAL 26 far 0 99 0 - 6.3-6.6 H GLU 38 - HA SER 13 far 0 83 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (4.21, 4.21, 60.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 13 + HA SER 13 OK 100 100 - 100 HA VAL 26 + HA VAL 26 OK 99 99 - 100 Peak 1888 from cnoeabs.peaks (3.87, 4.21, 60.93 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB2 SER 13 + HA SER 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 53 - HA VAL 26 far 0 87 0 - 5.6-6.2 HA GLU 15 - HA SER 13 far 0 81 0 - 6.1-7.1 HB2 SER 112 - HA SER 13 far 0 78 0 - 8.6-10.6 HB3 SER 112 - HA SER 13 far 0 83 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (3.76, 4.21, 60.93 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 13 + HA SER 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 54 - HA VAL 26 far 0 87 0 - 5.2-5.6 HA GLU 38 - HA SER 13 far 0 99 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (8.50, 3.87, 63.11 ppm; 4.51 A): 1 out of 7 assignments used, quality = 1.00: * H SER 13 + HB2 SER 13 OK 100 100 100 100 2.7-3.6 4.0=100 H GLY 2 - HA THR 33 far 0 86 0 - 6.3-28.2 H LYS 31 - HA THR 33 far 0 94 0 - 6.7-7.2 H GLU 38 - HB2 SER 35 far 0 72 0 - 7.8-9.0 H GLU 38 - HB2 SER 13 far 0 83 0 - 7.8-10.2 H PHE 40 - HB2 SER 35 far 0 85 0 - 8.5-10.6 H GLY 2 - HB2 SER 35 far 0 84 0 - 8.6-33.3 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (4.21, 3.87, 63.11 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + HB2 SER 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 17 - HB2 SER 13 far 0 85 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (3.87, 3.87, 63.11 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 13 + HB2 SER 13 OK 100 100 - 100 HA THR 33 + HA THR 33 OK 90 90 - 100 HB2 SER 35 + HB2 SER 35 OK 82 82 - 100 Peak 1893 from cnoeabs.peaks (3.76, 3.87, 63.11 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HB3 SER 13 + HB2 SER 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 35 + HB2 SER 35 OK 91 91 100 100 1.8-1.8 1.8=100 HB3 SER 35 - HA THR 33 far 0 93 0 - 6.0-9.0 HD2 PRO 30 - HA THR 33 far 0 94 0 - 6.5-8.5 HA GLU 38 - HB2 SER 13 far 0 99 0 - 6.8-9.7 Violated in 0 structures by 0.00 A. Peak 1894 from cnoeabs.peaks (8.50, 3.76, 63.11 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * H SER 13 + HB3 SER 13 OK 100 100 100 100 2.1-3.6 4.0=100 H GLU 38 - HB3 SER 13 far 0 83 0 - 7.0-10.7 H GLU 38 - HB3 SER 35 far 0 80 0 - 7.8-9.2 H PHE 40 - HB3 SER 35 far 0 93 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (4.21, 3.76, 63.11 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 13 + HB3 SER 13 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 17 - HB3 SER 13 far 0 85 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (3.87, 3.76, 63.11 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB2 SER 13 + HB3 SER 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 35 + HB3 SER 35 OK 91 91 100 100 1.8-1.8 1.8=100 HB THR 33 - HB3 SER 35 far 0 96 0 - 5.5-8.6 HA THR 33 - HB3 SER 35 far 0 95 0 - 6.0-9.0 HB2 SER 112 - HB3 SER 13 far 0 78 0 - 6.4-8.1 HB3 SER 112 - HB3 SER 13 far 0 83 0 - 7.1-8.5 HA GLU 15 - HB3 SER 13 far 0 81 0 - 7.4-8.6 HA GLU 15 - HB3 SER 35 far 0 78 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1897 from cnoeabs.peaks (3.76, 3.76, 63.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 13 + HB3 SER 13 OK 100 100 - 100 HB3 SER 35 + HB3 SER 35 OK 98 98 - 100 Peak 1898 from cnoeabs.peaks (8.84, 4.02, 55.48 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 14 + HA ALA 14 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (4.02, 4.02, 55.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 14 + HA ALA 14 OK 100 100 - 100 Peak 1900 from cnoeabs.peaks (1.47, 4.02, 55.48 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 14 + HA ALA 14 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (8.84, 1.47, 17.70 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + QB ALA 14 OK 100 100 100 100 2.0-2.3 2.9=100 H ASN 108 - QB ALA 14 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (4.02, 1.47, 17.70 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 14 + QB ALA 14 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 PRO 37 + QB ALA 14 OK 68 78 90 96 3.3-4.3 3.0/6307=43, 2.3/6682=39...(16) HA GLN 16 - QB ALA 14 far 0 97 0 - 6.4-6.7 HA PHE 107 - QB ALA 14 far 0 92 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 1903 from cnoeabs.peaks (1.47, 1.47, 17.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 14 + QB ALA 14 OK 100 100 - 100 Peak 1904 from cnoeabs.peaks (8.77, 3.85, 60.09 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HA GLU 15 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (3.85, 3.85, 60.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 15 + HA GLU 15 OK 100 100 - 100 Peak 1906 from cnoeabs.peaks (2.09, 3.85, 60.09 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + HA GLU 15 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 16 - HA GLU 15 far 0 99 0 - 5.5-6.6 HB2 GLN 16 - HA GLU 15 far 0 99 0 - 6.0-6.6 HB3 GLU 38 - HA GLU 15 far 0 65 0 - 7.5-9.8 HG LEU 21 - HA GLU 15 far 0 100 0 - 8.7-9.4 HB2 LEU 114 - HA GLU 15 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (2.14, 3.85, 60.09 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 15 + HA GLU 15 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PRO 30 - HA GLU 15 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (2.37, 3.85, 60.09 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + HA GLU 15 OK 100 100 100 100 2.2-3.8 1923=67, 1.8/1909=65...(15) HB VAL 18 + HA GLU 15 OK 90 97 100 93 3.4-3.9 2.1/6319=51, 2.1/6320=44...(8) HG3 GLN 16 - HA GLU 15 far 0 60 0 - 5.6-7.4 HG2 MET 11 - HA GLU 15 far 0 97 0 - 6.3-12.0 Violated in 3 structures by 0.01 A. Peak 1909 from cnoeabs.peaks (2.25, 3.85, 60.09 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + HA GLU 15 OK 100 100 100 100 2.6-3.4 1929=83, 1930/3.0=64...(13) HG3 GLU 38 - HA GLU 15 far 0 97 0 - 6.1-8.1 HG2 GLU 38 - HA GLU 15 far 0 97 0 - 7.2-9.6 Violated in 1 structures by 0.00 A. Peak 1910 from cnoeabs.peaks (8.77, 2.09, 29.56 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.3-2.6 806=100, 807/1.8=80...(13) Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (3.85, 2.09, 29.56 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 15 + HB2 GLU 15 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 13 - HB2 GLU 15 far 0 81 0 - 6.2-7.2 HA THR 33 - HB2 GLU 15 far 0 97 0 - 8.0-11.5 HA THR 19 - HB2 GLU 15 far 0 99 0 - 8.9-9.5 HB THR 33 - HB2 GLU 15 far 0 96 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1912 from cnoeabs.peaks (2.09, 2.09, 29.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 15 + HB2 GLU 15 OK 100 100 - 100 Peak 1913 from cnoeabs.peaks (2.14, 2.09, 29.56 ppm; 2.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 15 + HB2 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (2.37, 2.09, 29.56 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 16 - HB2 GLU 15 poor 18 60 30 - 3.8-6.5 HG2 MET 11 - HB2 GLU 15 far 10 97 10 - 3.5-10.0 HB VAL 18 - HB2 GLU 15 far 0 97 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (2.25, 2.09, 29.56 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + HB2 GLU 15 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 GLU 38 - HB2 GLU 15 far 0 97 0 - 6.8-8.9 HG2 GLU 38 - HB2 GLU 15 far 0 97 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (8.77, 2.14, 29.56 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 15 + HB3 GLU 15 OK 100 100 100 100 3.6-3.6 807=100, 806/1.8=85...(11) H ASN 99 - HG12 ILE 80 far 0 52 0 - 7.8-8.8 H ARG 85 - HG12 ILE 80 far 0 43 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (3.85, 2.14, 29.56 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 15 + HB3 GLU 15 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 77 + HG12 ILE 80 OK 57 59 100 96 2.4-4.1 7411/2.1=56, 6108/3.0=49...(9) HA THR 33 - HB3 GLU 15 far 0 97 0 - 6.3-10.1 HB2 SER 13 - HB3 GLU 15 far 0 81 0 - 7.7-8.8 HA THR 19 - HB3 GLU 15 far 0 99 0 - 7.7-8.6 HB THR 33 - HB3 GLU 15 far 0 96 0 - 7.7-12.0 HB2 SER 35 - HB3 GLU 15 far 0 99 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (2.09, 2.14, 29.56 ppm; 2.68 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 15 + HB3 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 16 - HB3 GLU 15 far 0 99 0 - 4.3-6.0 HB2 GLN 16 - HB3 GLU 15 far 0 99 0 - 5.0-6.2 HB2 LEU 101 - HG12 ILE 80 far 0 58 0 - 6.0-7.4 HB3 PRO 70 - HG12 ILE 80 far 0 52 0 - 7.5-9.4 HB3 GLU 38 - HB3 GLU 15 far 0 65 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (2.14, 2.14, 29.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 15 + HB3 GLU 15 OK 100 100 - 100 HG12 ILE 80 + HG12 ILE 80 OK 38 38 - 100 Peak 1920 from cnoeabs.peaks (2.37, 2.14, 29.56 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 15 + HB3 GLU 15 OK 100 100 100 100 2.4-2.8 3.0=100 HG2 MET 11 - HB3 GLU 15 far 5 97 5 - 4.3-11.5 HG3 GLN 16 - HB3 GLU 15 far 0 60 0 - 4.9-7.3 HB VAL 18 - HB3 GLU 15 far 0 97 0 - 5.0-5.7 HB2 GLU 82 - HG12 ILE 80 far 0 34 0 - 6.5-8.9 HG2 PRO 70 - HG12 ILE 80 far 0 49 0 - 6.6-8.5 HB3 GLU 82 - HG12 ILE 80 far 0 34 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (2.25, 2.14, 29.56 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 15 + HB3 GLU 15 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLU 38 - HB3 GLU 15 far 0 97 0 - 7.5-9.7 HB2 PRO 70 - HG12 ILE 80 far 0 64 0 - 7.7-9.5 HG2 GLU 38 - HB3 GLU 15 far 0 97 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (8.77, 2.37, 36.48 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.9-3.5 808=100, 809/1.8=73...(13) Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (3.85, 2.37, 36.48 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.2-3.8 1909/1.8=81, 4.1=74...(15) HA THR 33 - HG2 GLU 15 far 0 97 0 - 6.2-10.8 HB2 SER 35 - HG2 GLU 15 far 0 99 0 - 7.3-9.9 HB THR 33 - HG2 GLU 15 far 0 96 0 - 7.5-12.0 HB2 SER 13 - HG2 GLU 15 far 0 81 0 - 7.6-9.4 HA THR 19 - HG2 GLU 15 far 0 99 0 - 8.9-11.0 Violated in 5 structures by 0.02 A. Peak 1924 from cnoeabs.peaks (2.09, 2.37, 36.48 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 16 - HG2 GLU 15 far 0 99 0 - 5.9-8.1 HB2 GLN 16 - HG2 GLU 15 far 0 99 0 - 6.8-8.1 HB3 GLU 38 - HG2 GLU 15 far 0 65 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (2.14, 2.37, 36.48 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 15 + HG2 GLU 15 OK 100 100 100 100 2.4-2.8 3.0=100 HB2 PRO 30 - HG2 GLU 15 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (2.37, 2.37, 36.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 15 + HG2 GLU 15 OK 100 100 - 100 Peak 1927 from cnoeabs.peaks (2.25, 2.37, 36.48 ppm; 2.52 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 15 + HG2 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 38 - HG2 GLU 15 far 0 97 0 - 5.9-8.2 HG2 GLU 38 - HG2 GLU 15 far 0 97 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 1928 from cnoeabs.peaks (8.77, 2.25, 36.48 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HG3 GLU 15 OK 100 100 100 100 2.1-2.8 809=100, 808/1.8=84...(15) Violated in 0 structures by 0.00 A. Peak 1929 from cnoeabs.peaks (3.85, 2.25, 36.48 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 15 + HG3 GLU 15 OK 100 100 100 100 2.6-3.4 1909=100, 3.0/1930=71...(13) HB2 SER 13 - HG3 GLU 15 far 0 81 0 - 7.0-8.1 HA THR 33 - HG3 GLU 15 far 0 97 0 - 7.7-10.5 HB2 SER 35 - HG3 GLU 15 far 0 99 0 - 8.0-10.6 HB THR 33 - HG3 GLU 15 far 0 96 0 - 9.1-12.0 HA THR 19 - HG3 GLU 15 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (2.09, 2.25, 36.48 ppm; 2.73 A): 1 out of 4 assignments used, quality = 0.94: * HB2 GLU 15 + HG3 GLU 15 OK 94 100 100 94 2.2-2.8 3.0=77, 3.0/1909=33...(9) HB3 GLN 16 - HG3 GLU 15 far 0 99 0 - 5.9-7.9 HB3 GLU 38 - HG3 GLU 15 far 0 65 0 - 6.1-9.6 HB2 GLN 16 - HG3 GLU 15 far 0 99 0 - 6.8-7.9 Violated in 3 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (2.14, 2.25, 36.48 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 15 + HG3 GLU 15 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (2.37, 2.25, 36.48 ppm; 2.53 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 15 + HG3 GLU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 11 - HG3 GLU 15 far 0 97 0 - 3.7-9.9 HB VAL 18 - HG3 GLU 15 far 0 97 0 - 5.9-7.1 HG3 GLN 16 - HG3 GLU 15 far 0 60 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (2.25, 2.25, 36.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 15 + HG3 GLU 15 OK 100 100 - 100 Peak 1934 from cnoeabs.peaks (8.45, 4.03, 58.89 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HA GLN 16 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (4.03, 4.03, 58.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 16 + HA GLN 16 OK 100 100 - 100 HA LYS 109 + HA LYS 109 OK 36 36 - 100 Peak 1936 from cnoeabs.peaks (2.08, 4.03, 58.89 ppm; 3.15 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLN 16 + HA GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 16 + HA GLN 16 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 15 - HA GLN 16 far 0 99 0 - 4.3-4.6 HG3 PRO 37 - HA GLN 16 far 0 60 0 - 6.6-8.1 HG LEU 21 - HA GLN 16 far 0 100 0 - 7.8-8.4 HB2 LEU 101 - HA LYS 109 far 0 34 0 - 7.8-8.3 HB2 LEU 114 - HA GLN 16 far 0 100 0 - 9.0-9.2 HB2 LEU 114 - HA LYS 109 far 0 50 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (2.08, 4.03, 58.89 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 16 + HA GLN 16 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 16 + HA GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 15 - HA GLN 16 far 0 99 0 - 4.3-4.6 HG LEU 21 - HA GLN 16 far 0 100 0 - 7.8-8.4 HB2 LEU 101 - HA LYS 109 far 0 36 0 - 7.8-8.3 HB2 LEU 114 - HA GLN 16 far 0 100 0 - 9.0-9.2 HB2 LEU 114 - HA LYS 109 far 0 50 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1938 from cnoeabs.peaks (2.30, 4.03, 58.89 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HA GLN 16 OK 100 100 100 100 2.6-3.7 1959=82, 1.8/1939=67...(14) Violated in 13 structures by 0.04 A. Peak 1939 from cnoeabs.peaks (2.40, 4.03, 58.89 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 16 + HA GLN 16 OK 100 100 100 100 3.8-4.2 4.0=84, 1.8/1938=80...(15) HG2 GLU 15 - HA GLN 16 far 0 60 0 - 6.2-6.6 HG2 MET 11 - HA GLN 16 far 0 85 0 - 6.6-14.2 Violated in 9 structures by 0.03 A. Peak 1942 from cnoeabs.peaks (8.45, 2.08, 28.51 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.2-3.6 4.0=80, 815/3.0=56...(12) * H GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.6-3.6 4.0=80, 815/3.0=56...(13) Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (4.03, 2.08, 28.51 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 14 - HB3 GLN 16 far 0 97 0 - 5.3-7.0 HA ALA 14 - HB2 GLN 16 far 0 97 0 - 5.4-7.2 HA SER 112 - HB2 GLN 16 far 0 68 0 - 9.0-11.7 HD3 PRO 37 - HB2 GLN 16 far 0 97 0 - 9.1-12.2 HD3 PRO 37 - HB3 GLN 16 far 0 97 0 - 9.1-12.2 HA SER 112 - HB3 GLN 16 far 0 68 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 Peak 1945 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 Reference assignment not found: HB3 GLN 16 - HB2 GLN 16 Peak 1946 from cnoeabs.peaks (2.30, 2.08, 28.51 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1947 from cnoeabs.peaks (2.40, 2.08, 28.51 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 MET 11 - HB3 GLN 16 far 0 85 0 - 5.4-12.6 HG2 GLU 15 - HB3 GLN 16 far 0 60 0 - 5.9-8.1 HG2 MET 11 - HB2 GLN 16 far 0 85 0 - 6.2-14.3 HG2 GLU 15 - HB2 GLN 16 far 0 60 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (8.45, 2.08, 28.51 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.2-3.6 4.0=80, 815/3.0=56...(12) H GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.6-3.6 4.0=80, 815/3.0=56...(13) Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (4.03, 2.08, 28.51 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 14 - HB3 GLN 16 far 0 97 0 - 5.3-7.0 HA ALA 14 - HB2 GLN 16 far 0 97 0 - 5.4-7.2 HA SER 112 - HB2 GLN 16 far 0 68 0 - 9.0-11.7 HD3 PRO 37 - HB2 GLN 16 far 0 97 0 - 9.1-12.2 HD3 PRO 37 - HB3 GLN 16 far 0 97 0 - 9.1-12.2 HA SER 112 - HB3 GLN 16 far 0 68 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 Reference assignment not found: HB2 GLN 16 - HB3 GLN 16 Peak 1953 from cnoeabs.peaks (2.08, 2.08, 28.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 16 + HB3 GLN 16 OK 100 100 - 100 HB2 GLN 16 + HB2 GLN 16 OK 100 100 - 100 Peak 1954 from cnoeabs.peaks (2.30, 2.08, 28.51 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (2.40, 2.08, 28.51 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 16 + HB3 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 16 + HB2 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 11 - HB3 GLN 16 far 0 85 0 - 5.4-12.6 HG2 GLU 15 - HB3 GLN 16 far 0 60 0 - 5.9-8.1 HG2 MET 11 - HB2 GLN 16 far 0 85 0 - 6.2-14.3 HG2 GLU 15 - HB2 GLN 16 far 0 60 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (8.45, 2.30, 33.89 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG2 GLN 16 OK 100 100 100 100 2.2-4.4 814=89, 815/1.8=81...(10) Violated in 3 structures by 0.05 A. Peak 1959 from cnoeabs.peaks (4.03, 2.30, 33.89 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 16 + HG2 GLN 16 OK 100 100 100 100 2.6-3.7 1938=100, 1939/1.8=75...(14) HA ALA 14 - HG2 GLN 16 far 5 97 5 - 4.7-6.8 HA TYR 102 - HG3 GLN 105 far 0 33 0 - 7.6-8.7 HA TYR 102 - HG2 GLN 105 far 0 34 0 - 7.7-8.7 HA PHE 107 - HG2 GLN 105 far 0 22 0 - 8.0-9.0 HD3 PRO 37 - HG2 GLN 16 far 0 97 0 - 8.1-12.4 HA SER 112 - HG2 GLN 16 far 0 68 0 - 8.5-12.2 HA PHE 107 - HG3 GLN 105 far 0 21 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (2.08, 2.30, 33.89 ppm; 2.89 A): 4 out of 10 assignments used, quality = 1.00: HB3 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.6-3.0 3.0=88, 3.0/1938=36...(8) * HB2 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.4-3.0 3.0=88, 3.0/1938=36...(7) HB2 GLN 105 + HG2 GLN 105 OK 39 40 100 98 2.7-3.0 3.0=88, 4775/1.8=32...(13) HB2 GLN 105 + HG3 GLN 105 OK 38 39 100 98 2.6-2.9 3.0=88, 4774/1.8=32...(13) HB2 GLU 15 - HG2 GLN 16 poor 20 99 20 - 3.1-6.6 HB2 LEU 114 - HG2 GLN 16 far 0 100 0 - 6.2-10.1 HG LEU 21 - HG2 GLN 16 far 0 100 0 - 7.0-10.5 HG3 PRO 37 - HG2 GLN 16 far 0 60 0 - 7.0-9.8 HB2 LEU 101 - HG3 GLN 105 far 0 26 0 - 8.5-9.3 HB2 LEU 101 - HG2 GLN 105 far 0 27 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (2.08, 2.30, 33.89 ppm; 2.89 A): 4 out of 9 assignments used, quality = 1.00: * HB3 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.6-3.0 3.0=88, 3.0/1938=36...(8) HB2 GLN 16 + HG2 GLN 16 OK 97 100 100 97 2.4-3.0 3.0=88, 3.0/1938=36...(7) HB2 GLN 105 + HG2 GLN 105 OK 39 40 100 98 2.7-3.0 3.0=88, 4775/1.8=32...(13) HB2 GLN 105 + HG3 GLN 105 OK 38 38 100 98 2.6-2.9 3.0=88, 4774/1.8=32...(13) HB2 GLU 15 - HG2 GLN 16 poor 20 99 20 - 3.1-6.6 HB2 LEU 114 - HG2 GLN 16 far 0 100 0 - 6.2-10.1 HG LEU 21 - HG2 GLN 16 far 0 100 0 - 7.0-10.5 HB2 LEU 101 - HG3 GLN 105 far 0 27 0 - 8.5-9.3 HB2 LEU 101 - HG2 GLN 105 far 0 28 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 1962 from cnoeabs.peaks (2.30, 2.30, 33.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 16 + HG2 GLN 16 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 26 26 - 100 HG3 GLN 105 + HG3 GLN 105 OK 24 24 - 100 Peak 1963 from cnoeabs.peaks (2.40, 2.30, 33.89 ppm; 2.53 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 16 + HG2 GLN 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 103 - HG3 GLN 105 poor 9 22 40 - 3.2-3.7 HB2 GLN 103 - HG2 GLN 105 lone 0 23 90 0 2.7-3.6 HG2 MET 11 - HG2 GLN 16 far 0 85 0 - 5.6-13.7 HG2 GLU 15 - HG2 GLN 16 far 0 60 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (7.37, 2.30, 33.89 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HG2 GLN 16 OK 100 100 100 100 2.1-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (6.71, 2.30, 33.89 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HG2 GLN 16 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (8.45, 2.40, 33.89 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.3-4.0 815=100, 1958/1.8=74...(12) Violated in 4 structures by 0.01 A. Peak 1967 from cnoeabs.peaks (4.03, 2.40, 33.89 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 16 + HG3 GLN 16 OK 100 100 100 100 3.8-4.2 1939=100, 1938/1.8=82...(15) HA ALA 14 + HG3 GLN 16 OK 31 97 50 64 4.4-6.4 5951/39=37, 4.9/8182=29 HA SER 112 - HG3 GLN 16 far 0 68 0 - 8.0-10.9 HD3 PRO 37 - HG3 GLN 16 far 0 97 0 - 8.8-12.0 Violated in 1 structures by 0.01 A. Peak 1968 from cnoeabs.peaks (2.08, 2.40, 33.89 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 15 - HG3 GLN 16 poor 9 99 25 35 3.8-6.5 5445/815=31, 5947/8182=6 HB2 LEU 114 - HG3 GLN 16 far 0 100 0 - 6.3-9.4 HG3 PRO 37 - HG3 GLN 16 far 0 60 0 - 7.2-9.6 HG LEU 21 - HG3 GLN 16 far 0 100 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (2.08, 2.40, 33.89 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 15 - HG3 GLN 16 poor 9 99 25 35 3.8-6.5 5445/815=31, 5947/8182=6 HB2 LEU 114 - HG3 GLN 16 far 0 100 0 - 6.3-9.4 HG LEU 21 - HG3 GLN 16 far 0 100 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (2.30, 2.40, 33.89 ppm; 2.53 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 16 + HG3 GLN 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1971 from cnoeabs.peaks (2.40, 2.40, 33.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 16 + HG3 GLN 16 OK 100 100 - 100 Peak 1972 from cnoeabs.peaks (7.37, 2.40, 33.89 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 16 + HG3 GLN 16 OK 100 100 100 100 2.1-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (6.71, 2.40, 33.89 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 16 + HG3 GLN 16 OK 100 100 100 100 3.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (7.99, 4.23, 67.21 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + HA THR 17 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 19 + HA THR 17 OK 35 73 70 68 5.0-5.3 46/3.5=48, 4.6/5966=39 H LEU 114 - HA THR 17 far 0 78 0 - 7.2-7.8 H THR 116 - HA THR 17 far 0 73 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (4.23, 4.23, 67.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 17 + HA THR 17 OK 100 100 - 100 Peak 1976 from cnoeabs.peaks (4.33, 4.23, 67.21 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 17 + HA THR 17 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (1.33, 4.23, 67.21 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 17 + HA THR 17 OK 100 100 100 100 2.1-2.4 3.2=100 QG2 THR 23 - HA THR 17 far 0 96 0 - 6.4-6.8 HG3 LYS 119 - HA THR 17 far 0 98 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (7.99, 4.33, 67.65 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * H THR 17 + HB THR 17 OK 100 100 100 100 2.4-3.0 820=100, 821/2.1=68...(8) H THR 19 - HB THR 17 far 0 73 0 - 5.4-5.8 H LEU 114 - HB THR 17 far 0 78 0 - 6.8-7.1 H THR 116 - HB THR 17 far 0 73 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (4.23, 4.33, 67.65 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 17 + HB THR 17 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 13 - HB THR 17 far 0 85 0 - 5.6-7.0 HB THR 19 - HB THR 17 far 0 93 0 - 7.5-7.9 HA ILE 22 - HB THR 17 far 0 85 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1980 from cnoeabs.peaks (4.33, 4.33, 67.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 17 + HB THR 17 OK 100 100 - 100 Peak 1981 from cnoeabs.peaks (1.33, 4.33, 67.65 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 17 + HB THR 17 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 23 - HB THR 17 far 0 96 0 - 8.4-8.9 QB ALA 43 - HB THR 17 far 0 100 0 - 9.5-10.9 HG3 LYS 119 - HB THR 17 far 0 98 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (7.99, 1.33, 22.28 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + QG2 THR 17 OK 100 100 100 100 3.6-3.8 821=100, 820/2.1=80...(9) H LEU 114 + QG2 THR 17 OK 68 78 90 97 4.1-4.7 4.4/7959=39, 4.0/7943=38...(10) H THR 19 - QG2 THR 17 far 0 73 0 - 5.3-6.0 H THR 116 - QG2 THR 17 far 0 73 0 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (4.23, 1.33, 22.28 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HA THR 17 + QG2 THR 17 OK 100 100 100 100 2.1-2.4 3.2=100 HA SER 13 - QG2 THR 17 far 0 85 0 - 6.2-6.7 HB THR 19 - QG2 THR 17 far 0 93 0 - 6.8-7.5 HA ILE 22 - QG2 THR 17 far 0 85 0 - 7.9-8.5 HA VAL 26 - QG2 THR 17 far 0 93 0 - 9.3-10.2 HA CYS 52 - QG2 THR 17 far 0 95 0 - 9.9-10.9 HA3 GLY 48 - QG2 THR 17 far 0 95 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (4.33, 1.33, 22.28 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 17 + QG2 THR 17 OK 100 100 100 100 2.1-2.1 2.1=100 HA PHE 40 - QG2 THR 17 far 0 97 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.33, 1.33, 22.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 17 + QG2 THR 17 OK 100 100 - 100 Peak 1986 from cnoeabs.peaks (8.59, 3.48, 68.10 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 18 + HA VAL 18 OK 100 100 100 100 2.8-2.9 3.0=100 H SER 29 - HA VAL 18 far 0 71 0 - 9.2-9.8 H ILE 34 - HA VAL 18 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (3.48, 3.48, 68.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 18 + HA VAL 18 OK 100 100 - 100 Peak 1988 from cnoeabs.peaks (2.36, 3.48, 68.10 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 18 + HA VAL 18 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 15 - HA VAL 18 far 0 97 0 - 7.8-9.6 HB3 ASN 118 - HA VAL 18 far 0 100 0 - 9.1-11.5 HB2 LEU 54 - HA VAL 18 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1989 from cnoeabs.peaks (1.21, 3.48, 68.10 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 18 + HA VAL 18 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 LEU 24 - HA VAL 18 far 0 95 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (0.98, 3.48, 68.10 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 18 + HA VAL 18 OK 100 100 100 100 2.2-2.4 3.2=100 HB3 LEU 27 - HA VAL 18 far 0 78 0 - 5.4-6.8 QD1 LEU 101 - HA VAL 18 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (8.59, 2.36, 31.57 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 18 + HB VAL 18 OK 100 100 100 100 2.4-2.7 824=100, 825/2.1=75...(7) H ILE 34 - HB VAL 18 far 0 100 0 - 7.1-9.7 H VAL 18 - HG2 MET 11 far 0 58 0 - 8.9-14.9 H SER 29 - HB VAL 18 far 0 71 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (3.48, 2.36, 31.57 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + HB VAL 18 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 SER 44 - HB VAL 18 far 0 87 0 - 8.6-9.9 HB2 SER 44 - HB VAL 18 far 0 76 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (2.36, 2.36, 31.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 18 + HB VAL 18 OK 100 100 - 100 HG2 MET 11 + HG2 MET 11 OK 42 42 - 100 Peak 1994 from cnoeabs.peaks (1.21, 2.36, 31.57 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 18 + HB VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 18 - HG2 MET 11 far 0 58 0 - 8.2-12.7 HG2 LYS 32 - HB VAL 18 far 0 97 0 - 9.5-13.8 HB3 LEU 111 - HG2 MET 11 far 0 55 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (0.98, 2.36, 31.57 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 18 + HB VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 27 - HB VAL 18 far 0 78 0 - 8.1-9.4 QG1 VAL 18 - HG2 MET 11 far 0 58 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (8.59, 1.21, 24.60 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.0-2.4 825=100, 824/2.1=64...(14) H ILE 34 - QG2 VAL 18 far 0 100 0 - 6.0-7.9 H SER 29 - QG2 VAL 18 far 0 71 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (3.48, 1.21, 24.60 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: * HA VAL 18 + QG2 VAL 18 OK 99 100 100 99 2.3-2.4 3.2=99 HB3 SER 44 - QG2 VAL 18 far 0 87 0 - 5.6-7.1 HB2 SER 44 - QG2 VAL 18 far 0 76 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 1998 from cnoeabs.peaks (2.36, 1.21, 24.60 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 18 + QG2 VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 15 - QG2 VAL 18 far 10 97 10 - 4.0-6.0 HG2 MET 11 - QG2 VAL 18 far 0 83 0 - 8.2-12.7 HB3 ASN 118 - QG2 VAL 18 far 0 100 0 - 9.0-10.7 HB2 LEU 54 - QG2 VAL 18 far 0 65 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1999 from cnoeabs.peaks (1.21, 1.21, 24.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 18 + QG2 VAL 18 OK 100 100 - 100 Peak 2000 from cnoeabs.peaks (0.98, 1.21, 24.60 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 18 + QG2 VAL 18 OK 100 100 100 100 1.9-2.0 2.1=100 HB3 LEU 27 - QG2 VAL 18 far 0 78 0 - 6.3-7.6 QD1 LEU 101 - QG2 VAL 18 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 2001 from cnoeabs.peaks (8.59, 0.98, 21.91 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 18 + QG1 VAL 18 OK 100 100 100 100 3.8-3.8 4.0=100 H ILE 34 - QG1 VAL 18 far 0 100 0 - 6.1-7.6 H SER 29 - QG1 VAL 18 far 0 71 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (3.48, 0.98, 21.91 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.2-2.4 3.2=100 HB3 SER 44 - QG1 VAL 18 far 0 87 0 - 5.7-6.7 HB2 SER 44 - QG1 VAL 18 far 0 76 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (2.36, 0.98, 21.91 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 18 + QG1 VAL 18 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ASN 118 - QD2 LEU 58 far 0 91 0 - 4.9-7.2 HG2 GLU 15 - QG1 VAL 18 far 0 97 0 - 5.9-7.8 HB2 LEU 54 - QD2 LEU 58 far 0 55 0 - 6.5-7.2 HG2 MET 11 - QG1 VAL 18 far 0 83 0 - 9.5-14.7 HB3 ASN 118 - QG1 VAL 18 far 0 100 0 - 9.8-11.7 HB2 LEU 54 - QG1 VAL 18 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.21, 0.98, 21.91 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 18 + QG1 VAL 18 OK 100 100 100 100 1.9-2.0 2.1=100 HB3 LEU 24 - QD2 LEU 58 far 0 84 0 - 4.2-5.4 HG2 LYS 32 - QG1 VAL 18 far 0 97 0 - 7.0-10.4 HB3 LEU 24 - QG1 VAL 18 far 0 95 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (0.98, 0.98, 21.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 18 + QG1 VAL 18 OK 100 100 - 100 QD2 LEU 58 + QD2 LEU 58 OK 89 89 - 100 Peak 2006 from cnoeabs.peaks (8.02, 3.84, 66.74 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * H THR 19 + HA THR 19 OK 100 100 100 100 2.7-2.8 3.0=100 H THR 116 + HA THR 116 OK 94 94 100 100 2.8-2.9 3.0=100 H THR 17 - HA THR 19 far 0 73 0 - 7.2-7.5 H SER 112 - HA THR 116 far 0 82 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (3.84, 3.84, 66.74 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 19 + HA THR 19 OK 100 100 - 100 HA THR 116 + HA THR 116 OK 85 85 - 100 Peak 2008 from cnoeabs.peaks (4.25, 3.84, 66.74 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 19 + HA THR 19 OK 100 100 100 100 2.6-3.0 3.0=100 HA THR 17 - HA THR 19 far 0 93 0 - 6.8-7.1 HA THR 17 - HA THR 116 far 0 84 0 - 9.3-10.2 HA GLU 94 - HA THR 116 far 0 66 0 - 9.4-11.0 HA ALA 122 - HA THR 116 far 0 66 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (1.26, 3.84, 66.74 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 19 + HA THR 19 OK 100 100 100 100 2.3-3.2 2015=100, 830/3.0=39...(12) QG2 THR 116 + HA THR 116 OK 86 86 100 99 2.2-2.4 3.2=90, 7987/8061=41...(17) HG LEU 54 - HA THR 116 far 0 61 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (8.02, 4.25, 68.61 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H THR 19 + HB THR 19 OK 100 100 100 100 2.2-2.9 829=100, 830/2.1=63...(8) H THR 17 - HB THR 19 far 0 73 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (3.84, 4.25, 68.61 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 19 + HB THR 19 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 15 - HB THR 19 far 0 99 0 - 5.6-7.1 HA THR 33 - HB THR 19 far 0 87 0 - 6.6-12.5 HB THR 33 - HB THR 19 far 0 85 0 - 8.8-14.9 HB3 SER 29 - HB THR 19 far 0 57 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.25, 4.25, 68.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 19 + HB THR 19 OK 100 100 - 100 Peak 2013 from cnoeabs.peaks (1.26, 4.25, 68.61 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 19 + HB THR 19 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2014 from cnoeabs.peaks (8.02, 1.26, 21.73 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H THR 19 + QG2 THR 19 OK 100 100 100 100 2.6-3.8 830=100, 829/2.1=80...(6) H THR 17 - QG2 THR 19 far 4 73 5 - 4.6-7.3 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (3.84, 1.26, 21.73 ppm; 3.04 A): 1 out of 6 assignments used, quality = 0.99: * HA THR 19 + QG2 THR 19 OK 99 100 100 99 2.3-3.2 3.2=85, 3.0/830=38...(13) HA GLU 15 - QG2 THR 19 far 0 99 0 - 5.6-7.3 HB3 SER 29 - QG2 THR 19 far 0 57 0 - 6.2-8.5 HA THR 33 - QG2 THR 19 far 0 87 0 - 7.2-10.1 HB2 SER 13 - QG2 THR 19 far 0 63 0 - 8.6-11.8 HB THR 33 - QG2 THR 19 far 0 85 0 - 8.9-12.1 Violated in 2 structures by 0.01 A. Peak 2016 from cnoeabs.peaks (4.25, 1.26, 21.73 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 19 + QG2 THR 19 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 17 - QG2 THR 19 far 0 93 0 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.26, 1.26, 21.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 19 + QG2 THR 19 OK 100 100 - 100 Peak 2018 from cnoeabs.peaks (8.28, 4.60, 59.75 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA TRP 20 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 22 + HA TRP 20 OK 65 73 100 89 4.1-4.8 65/3.6=48, 4.6/1570=42...(6) Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (4.60, 4.60, 59.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HA TRP 20 OK 100 100 - 100 Peak 2020 from cnoeabs.peaks (3.70, 4.60, 59.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 20 + HA TRP 20 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 30 - HA TRP 20 far 0 92 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (3.22, 4.60, 59.75 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HA TRP 20 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (7.29, 4.60, 59.75 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 20 + HA TRP 20 OK 100 100 100 100 2.5-2.7 4532=99, 4632/3.0=44...(5) HE ARG 57 - HA TRP 20 far 0 71 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2024 from cnoeabs.peaks (10.21, 4.60, 59.75 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HA TRP 20 OK 100 100 100 100 4.9-5.1 2.6/4532=97, 8387=81...(4) Violated in 20 structures by 0.07 A. Peak 2028 from cnoeabs.peaks (8.28, 3.70, 28.23 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + HB2 TRP 20 OK 100 100 100 100 2.3-2.8 833=100, 834/1.8=88...(10) H ILE 22 - HB2 TRP 20 far 0 73 0 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (4.60, 3.70, 28.23 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HB2 TRP 20 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (3.70, 3.70, 28.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 20 + HB2 TRP 20 OK 100 100 - 100 Peak 2031 from cnoeabs.peaks (3.22, 3.70, 28.23 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HB2 TRP 20 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (7.29, 3.70, 28.23 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 20 + HB2 TRP 20 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2033 from cnoeabs.peaks (7.55, 3.70, 28.23 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + HB2 TRP 20 OK 99 99 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (8.28, 3.22, 28.23 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + HB3 TRP 20 OK 100 100 100 100 2.3-2.8 834=100, 833/1.8=84...(10) H ILE 22 - HB3 TRP 20 far 0 73 0 - 5.0-6.2 Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (4.60, 3.22, 28.23 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HB3 TRP 20 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from cnoeabs.peaks (3.70, 3.22, 28.23 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 20 + HB3 TRP 20 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (3.22, 3.22, 28.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HB3 TRP 20 OK 100 100 - 100 Peak 2042 from cnoeabs.peaks (7.29, 3.22, 28.23 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 20 + HB3 TRP 20 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2043 from cnoeabs.peaks (7.55, 3.22, 28.23 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + HB3 TRP 20 OK 99 99 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (4.60, 7.29, 127.08 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 20 + HD1 TRP 20 OK 100 100 100 100 2.5-2.7 2022=100, 3.0/4632=51...(5) Violated in 0 structures by 0.00 A. Peak 2051 from cnoeabs.peaks (3.22, 7.29, 127.08 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HD1 TRP 20 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (7.29, 7.29, 127.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HD1 TRP 20 + HD1 TRP 20 OK 99 99 - 100 Peak 2054 from cnoeabs.peaks (10.21, 7.29, 127.08 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HD1 TRP 20 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (3.70, 7.55, 120.30 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.97: * HB2 TRP 20 + HE3 TRP 20 OK 97 97 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 2061 from cnoeabs.peaks (3.22, 7.55, 120.30 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.97: * HB3 TRP 20 + HE3 TRP 20 OK 97 97 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (7.55, 7.55, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HE3 TRP 20 + HE3 TRP 20 OK 96 96 - 100 Peak 2073 from cnoeabs.peaks (7.55, 6.90, 120.64 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.96: * HE3 TRP 20 + HZ3 TRP 20 OK 96 96 100 100 2.5-2.5 2.5=100 H SER 113 - HZ3 TRP 20 far 0 71 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (6.90, 6.90, 120.64 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HZ3 TRP 20 + HZ3 TRP 20 OK 96 96 - 100 Peak 2077 from cnoeabs.peaks (6.79, 6.90, 120.64 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.98: * HH2 TRP 20 + HZ3 TRP 20 OK 98 98 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (10.21, 7.33, 114.08 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (7.33, 7.33, 114.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HZ2 TRP 20 OK 100 100 - 100 Peak 2087 from cnoeabs.peaks (6.79, 7.33, 114.08 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (6.90, 6.79, 122.83 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HH2 TRP 20 OK 99 99 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (7.33, 6.79, 122.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HH2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (6.79, 6.79, 122.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HH2 TRP 20 OK 100 100 - 100 Peak 2098 from cnoeabs.peaks (8.21, 3.38, 57.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HA LEU 21 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (3.38, 3.38, 57.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 21 + HA LEU 21 OK 100 100 - 100 Peak 2100 from cnoeabs.peaks (1.93, 3.38, 57.72 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 21 + HA LEU 21 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 22 - HA LEU 21 far 0 89 0 - 5.8-5.9 HG LEU 58 - HA LEU 21 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (1.05, 3.38, 57.72 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 21 + HA LEU 21 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (2.08, 3.38, 57.72 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 21 + HA LEU 21 OK 100 100 100 100 2.8-3.0 4.3=96, 2.1/2134=94...(14) HB2 ARG 57 - HA LEU 21 far 0 97 0 - 6.3-6.7 HB2 LEU 114 - HA LEU 21 far 0 100 0 - 7.9-8.7 HB2 GLN 16 - HA LEU 21 far 0 100 0 - 9.2-11.0 HB3 GLN 16 - HA LEU 21 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2103 from cnoeabs.peaks (0.65, 3.38, 57.72 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HA LEU 21 OK 100 100 100 100 3.8-3.9 2.1/2134=74, 3.7=73...(14) QG2 VAL 26 + HA LEU 21 OK 57 60 100 95 2.4-2.9 8215=28, 4.0/6497=26...(18) QD2 LEU 24 - HA LEU 21 far 0 98 0 - 4.5-4.8 QD1 LEU 45 - HA LEU 21 far 0 98 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (0.23, 3.38, 57.72 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HA LEU 21 OK 100 100 100 100 1.9-2.5 2134=100, 2133/3.0=40...(18) QD1 LEU 54 + HA LEU 21 OK 64 85 100 75 3.1-3.9 6993/6403=29, 6991=27...(10) Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (8.21, 1.93, 41.51 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.2-3.6 3.8=100 H ASP 100 - HB2 LEU 84 far 0 49 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (3.38, 1.93, 41.51 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.5-3.0 3.0=100 HA VAL 50 - HB2 LEU 21 far 0 99 0 - 5.9-8.7 HA2 GLY 86 - HB2 LEU 84 far 0 35 0 - 6.8-7.6 HB3 PHE 40 - HB2 LEU 21 far 0 63 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (1.93, 1.93, 41.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 21 + HB2 LEU 21 OK 100 100 - 100 HB2 LEU 84 + HB2 LEU 84 OK 41 41 - 100 Peak 2108 from cnoeabs.peaks (1.05, 1.93, 41.51 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 21 + HB2 LEU 21 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 101 - HB2 LEU 84 far 0 49 0 - 7.6-8.8 QD2 LEU 101 - HB2 LEU 21 far 0 87 0 - 9.5-10.5 HG13 ILE 34 - HB2 LEU 21 far 0 95 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (2.08, 1.93, 41.51 ppm; 4.32 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 114 - HB2 LEU 21 far 0 100 0 - 7.7-8.9 HB2 ARG 57 - HB2 LEU 21 far 0 97 0 - 7.9-9.5 HB2 GLN 16 - HB2 LEU 21 far 0 100 0 - 9.1-12.0 HB3 GLN 16 - HB2 LEU 21 far 0 100 0 - 9.4-12.1 HB2 LEU 101 - HB2 LEU 84 far 0 51 0 - 9.6-10.8 HG2 GLU 64 - HB2 LEU 84 far 0 58 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (0.65, 1.93, 41.51 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.3-2.6 3.1=100 QG2 VAL 26 + HB2 LEU 21 OK 57 60 100 95 2.0-4.1 8211=34, 2117/1.8=26...(20) QD1 LEU 45 - HB2 LEU 21 far 0 98 0 - 5.3-7.5 QD2 LEU 24 - HB2 LEU 21 far 0 98 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (0.23, 1.93, 41.51 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HB2 LEU 21 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 54 + HB2 LEU 21 OK 57 85 70 96 4.1-5.8 6991/3.0=47, 6989=33...(13) Violated in 0 structures by 0.00 A. Peak 2112 from cnoeabs.peaks (8.21, 1.05, 41.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.3-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (3.38, 1.05, 41.51 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.6-3.0 3.0=100 HA VAL 50 - HB3 LEU 21 far 0 99 0 - 6.4-8.6 HB3 PHE 40 - HB3 LEU 21 far 0 63 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.93, 1.05, 41.51 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 21 + HB3 LEU 21 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 22 - HB3 LEU 21 far 0 89 0 - 5.1-6.0 HB2 GLU 28 - HB3 LEU 21 far 0 78 0 - 7.9-9.2 HB3 PRO 30 - HB3 LEU 21 far 0 81 0 - 9.5-12.1 HG LEU 58 - HB3 LEU 21 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2115 from cnoeabs.peaks (1.05, 1.05, 41.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 21 + HB3 LEU 21 OK 100 100 - 100 Peak 2116 from cnoeabs.peaks (2.08, 1.05, 41.51 ppm; 4.48 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 114 - HB3 LEU 21 far 0 100 0 - 7.8-8.6 HB2 ARG 57 - HB3 LEU 21 far 0 97 0 - 8.3-9.6 HB2 GLN 16 - HB3 LEU 21 far 0 100 0 - 9.0-11.4 HB3 GLN 16 - HB3 LEU 21 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (0.65, 1.05, 41.51 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.2-2.4 3.1=100 QG2 VAL 26 + HB3 LEU 21 OK 55 60 100 91 2.2-4.0 8211/1.8=33, 2138/3.1=24...(15) QD1 LEU 45 - HB3 LEU 21 far 0 98 0 - 5.6-7.4 QD2 LEU 24 - HB3 LEU 21 far 0 98 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (0.23, 1.05, 41.51 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HB3 LEU 21 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 54 + HB3 LEU 21 OK 27 85 35 91 4.6-5.9 6991/3.0=45, 2125/3.0=29...(12) Violated in 0 structures by 0.00 A. Peak 2119 from cnoeabs.peaks (8.21, 2.08, 26.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HG LEU 21 OK 100 100 100 100 2.4-2.8 845=100, 2126/2.1=77...(17) Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (3.38, 2.08, 26.23 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + HG LEU 21 OK 100 100 100 100 2.8-3.0 4.3=100 HA VAL 50 - HG LEU 21 far 0 99 0 - 7.8-9.0 HB3 PHE 40 - HG LEU 21 far 0 63 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (1.93, 2.08, 26.23 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 22 - HG LEU 21 far 0 89 0 - 7.0-7.4 HG LEU 58 - HG LEU 21 far 0 99 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (1.05, 2.08, 26.23 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 21 + HG LEU 21 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 101 - HG LEU 21 far 0 87 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (2.08, 2.08, 26.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 21 + HG LEU 21 OK 100 100 - 100 Peak 2124 from cnoeabs.peaks (0.65, 2.08, 26.23 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + HG LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 26 + HG LEU 21 OK 39 60 85 76 3.7-4.3 2138/2.1=25, 8211/3.0=18...(12) QD1 LEU 45 - HG LEU 21 far 0 98 0 - 5.0-6.5 QD2 LEU 24 - HG LEU 21 far 0 98 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (0.23, 2.08, 26.23 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + HG LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 54 + HG LEU 21 OK 75 85 100 89 3.2-4.3 6991/2102=28...(13) Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (8.21, 0.65, 26.22 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + QD1 LEU 21 OK 100 100 100 100 3.2-3.7 846=78, 845/2.1=77...(16) Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (3.38, 0.65, 26.22 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + QD1 LEU 21 OK 100 100 100 100 3.8-3.9 3.7=100 HA VAL 50 - QD1 LEU 21 far 0 99 0 - 5.3-6.6 HB3 PHE 40 - QD1 LEU 21 far 0 63 0 - 5.8-8.4 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.93, 0.65, 26.22 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.3-2.6 3.1=100 HB ILE 22 - QD1 LEU 21 far 0 89 0 - 6.3-6.9 HB2 GLU 28 - QD1 LEU 21 far 0 78 0 - 7.5-8.8 HB3 PRO 30 - QD1 LEU 21 far 0 81 0 - 8.4-10.5 HG LEU 58 - QD1 LEU 21 far 0 99 0 - 8.5-9.1 HB2 GLU 38 - QD1 LEU 21 far 0 92 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2129 from cnoeabs.peaks (1.05, 0.65, 26.22 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 101 - QD1 LEU 21 far 0 87 0 - 6.1-7.1 HG13 ILE 34 - QD1 LEU 21 far 0 95 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2130 from cnoeabs.peaks (2.08, 0.65, 26.22 ppm; 3.12 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 114 - QD1 LEU 21 far 0 100 0 - 4.8-5.4 HB2 GLN 16 - QD1 LEU 21 far 0 100 0 - 7.8-9.0 HB2 ARG 57 - QD1 LEU 21 far 0 97 0 - 8.0-8.6 HB3 GLN 16 - QD1 LEU 21 far 0 100 0 - 8.0-9.2 HB2 GLU 15 - QD1 LEU 21 far 0 100 0 - 8.9-9.7 HB3 GLU 38 - QD1 LEU 21 far 0 76 0 - 9.0-10.3 HB2 LEU 101 - QD1 LEU 21 far 0 89 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (0.65, 0.65, 26.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 21 + QD1 LEU 21 OK 100 100 - 100 Peak 2132 from cnoeabs.peaks (0.23, 0.65, 26.22 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 21 + QD1 LEU 21 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 54 - QD1 LEU 21 far 4 85 5 - 3.8-4.8 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (8.21, 0.23, 23.90 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + QD2 LEU 21 OK 100 100 100 100 3.6-3.8 847=96, 845/2.1=77...(14) Violated in 10 structures by 0.02 A. Peak 2134 from cnoeabs.peaks (3.38, 0.23, 23.90 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 21 + QD2 LEU 21 OK 99 100 100 99 1.9-2.5 2104=56, 3.0/2133=37...(19) HA VAL 50 - QD2 LEU 21 far 0 99 0 - 4.7-5.5 HB3 PHE 40 - QD2 LEU 21 far 0 63 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.93, 0.23, 23.90 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 58 - QD2 LEU 21 far 0 99 0 - 6.0-6.5 HB ILE 22 - QD2 LEU 21 far 0 89 0 - 6.8-7.0 HB2 GLU 28 - QD2 LEU 21 far 0 78 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (1.05, 0.23, 23.90 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.3-3.2 3.1=100 QD2 LEU 101 - QD2 LEU 21 far 0 87 0 - 6.7-7.4 QG1 VAL 120 - QD2 LEU 21 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (2.08, 0.23, 23.90 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 114 - QD2 LEU 21 far 0 100 0 - 5.1-5.5 HB2 ARG 57 - QD2 LEU 21 far 0 97 0 - 5.4-6.0 HB2 GLN 16 - QD2 LEU 21 far 0 100 0 - 8.4-9.7 HB3 GLN 16 - QD2 LEU 21 far 0 100 0 - 8.9-10.0 HB2 LEU 101 - QD2 LEU 21 far 0 89 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2138 from cnoeabs.peaks (0.65, 0.23, 23.90 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 21 + QD2 LEU 21 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 26 + QD2 LEU 21 OK 49 60 100 82 1.7-2.0 4.1/6513=13, 8213=13...(22) QD1 LEU 45 - QD2 LEU 21 far 0 98 0 - 3.6-5.5 QD2 LEU 24 - QD2 LEU 21 far 0 98 0 - 4.5-5.2 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.23, 0.23, 23.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 21 + QD2 LEU 21 OK 100 100 - 100 Peak 2140 from cnoeabs.peaks (8.30, 4.21, 64.47 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA ILE 22 OK 100 100 100 100 2.7-2.8 3.0=100 H TRP 20 - HA ILE 22 far 0 73 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (4.21, 4.21, 64.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 22 + HA ILE 22 OK 100 100 - 100 Peak 2142 from cnoeabs.peaks (1.91, 4.21, 64.47 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 22 + HA ILE 22 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 21 + HA ILE 22 OK 81 89 95 96 4.1-4.6 6514/6423=34, 850/3.0=30...(16) HB2 GLU 28 - HA ILE 22 far 0 100 0 - 6.4-6.8 HB VAL 50 - HA ILE 22 far 0 73 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (0.92, 4.21, 64.47 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + HA ILE 22 OK 100 100 100 100 2.3-2.4 2155=87, 2178/2146=43...(23) QD2 LEU 27 - HA ILE 22 far 0 100 0 - 4.2-4.8 QD1 LEU 27 - HA ILE 22 far 0 100 0 - 5.2-5.7 QD1 LEU 41 - HA ILE 22 far 0 99 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (1.85, 4.21, 64.47 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + HA ILE 22 OK 100 100 100 100 3.2-3.4 3.9=78, 1.8/2145=77...(20) HB3 GLU 28 - HA ILE 22 far 0 81 0 - 6.6-6.9 HG3 ARG 53 - HA ILE 22 far 0 83 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (0.84, 4.21, 64.47 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HA ILE 22 OK 100 100 100 100 2.5-2.6 3.9=70, 1.8/2144=68...(21) Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (0.80, 4.21, 64.47 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + HA ILE 22 OK 100 100 100 100 3.7-3.8 2176=88, 2178/2143=68...(17) Violated in 20 structures by 0.27 A. Peak 2147 from cnoeabs.peaks (8.30, 1.91, 38.29 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HB ILE 22 OK 100 100 100 100 2.7-2.8 3.9=70, 2154/2.1=63...(16) H TRP 20 - HB ILE 22 far 0 73 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 2148 from cnoeabs.peaks (4.21, 1.91, 38.29 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HB ILE 22 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 17 - HB ILE 22 far 0 85 0 - 8.7-9.0 HA VAL 26 - HB ILE 22 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (1.91, 1.91, 38.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 22 + HB ILE 22 OK 100 100 - 100 Peak 2150 from cnoeabs.peaks (0.92, 1.91, 38.29 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + HB ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 27 - HB ILE 22 far 0 100 0 - 5.5-5.9 QD1 LEU 27 - HB ILE 22 far 0 100 0 - 7.0-7.6 QD1 LEU 41 - HB ILE 22 far 0 99 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (1.85, 1.91, 38.29 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 22 + HB ILE 22 OK 100 100 100 100 2.4-2.4 2.9=100 HB3 GLU 28 - HB ILE 22 far 0 81 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (0.84, 1.91, 38.29 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HB ILE 22 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (0.80, 1.91, 38.29 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + HB ILE 22 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2154 from cnoeabs.peaks (8.30, 0.92, 16.87 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + QG2 ILE 22 OK 100 100 100 100 3.7-3.8 4.0=76, 2147/2.1=71...(15) H TRP 20 - QG2 ILE 22 far 0 73 0 - 6.3-6.6 Violated in 20 structures by 0.10 A. Peak 2155 from cnoeabs.peaks (4.21, 0.92, 16.87 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.3-2.4 2143=100, 2146/2178=47...(23) HA VAL 26 - QG2 ILE 22 far 0 100 0 - 7.1-7.5 HA THR 17 - QG2 ILE 22 far 0 85 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (1.91, 0.92, 16.87 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 22 + QG2 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 28 - QG2 ILE 22 far 0 100 0 - 5.1-5.6 HB2 LEU 21 - QG2 ILE 22 far 0 89 0 - 5.5-5.9 HB3 LYS 31 - QG2 ILE 22 far 0 73 0 - 7.5-10.3 HB VAL 50 - QG2 ILE 22 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (0.92, 0.92, 16.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 22 + QG2 ILE 22 OK 100 100 - 100 Peak 2158 from cnoeabs.peaks (1.85, 0.92, 16.87 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + QG2 ILE 22 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 GLU 28 - QG2 ILE 22 far 0 81 0 - 5.6-6.3 HG LEU 41 - QG2 ILE 22 far 0 92 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2159 from cnoeabs.peaks (0.84, 0.92, 16.87 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.98: * HG13 ILE 22 + QG2 ILE 22 OK 98 100 100 98 2.4-2.5 3.2=64, 2.1/2178=60...(15) Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (0.80, 0.92, 16.87 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + QG2 ILE 22 OK 100 100 100 100 1.9-2.1 2178=100, 2177/2.1=46...(19) Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (8.30, 1.85, 28.58 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HG12 ILE 22 OK 100 100 100 100 1.8-1.9 852=100, 853/1.8=86...(16) H TRP 20 - HG12 ILE 22 poor 19 73 100 26 4.1-4.8 3.6/8474=14, 7051/8477=14 Violated in 0 structures by 0.00 A. Peak 2162 from cnoeabs.peaks (4.21, 1.85, 28.58 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HG12 ILE 22 OK 100 100 100 100 3.2-3.4 3.9=100 HA THR 17 - HG12 ILE 22 far 0 85 0 - 7.3-7.6 HA VAL 26 - HG12 ILE 22 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (1.91, 1.85, 28.58 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 LEU 21 - HG12 ILE 22 poor 18 89 20 - 3.5-5.2 HB2 GLU 28 - HG12 ILE 22 far 0 100 0 - 7.3-8.0 HB VAL 50 - HG12 ILE 22 far 0 73 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (0.92, 1.85, 28.58 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + HG12 ILE 22 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 27 + HG12 ILE 22 OK 99 100 100 99 3.6-4.2 6524=68, 2.1/8485=40...(12) QD1 LEU 27 - HG12 ILE 22 far 0 100 0 - 5.5-6.3 QD1 LEU 41 - HG12 ILE 22 far 0 99 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (1.85, 1.85, 28.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 22 + HG12 ILE 22 OK 100 100 - 100 Peak 2166 from cnoeabs.peaks (0.84, 1.85, 28.58 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 22 + HG12 ILE 22 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 114 - HG12 ILE 22 far 0 93 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (0.80, 1.85, 28.58 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 22 + HG12 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 111 - HG12 ILE 22 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (8.30, 0.84, 28.58 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.7-3.0 853=100, 852/1.8=96...(16) H TRP 20 - HG13 ILE 22 far 0 73 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (4.21, 0.84, 28.58 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.5-2.6 3.9=100 HA VAL 26 - HG13 ILE 22 far 0 100 0 - 8.0-8.6 HA THR 17 - HG13 ILE 22 far 0 85 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (1.91, 0.84, 28.58 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 22 + HG13 ILE 22 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 LEU 21 + HG13 ILE 22 OK 46 89 60 87 4.1-5.1 4.6/853=44, 6520/8482=33...(6) HB2 GLU 28 - HG13 ILE 22 far 0 100 0 - 5.6-6.3 HB VAL 50 - HG13 ILE 22 far 0 73 0 - 9.3-10.5 HB3 LYS 31 - HG13 ILE 22 far 0 73 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (0.92, 0.84, 28.58 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.4-2.5 3.2=100 QD2 LEU 27 + HG13 ILE 22 OK 98 100 100 98 3.2-3.7 6524/1.8=61, 2.1/8619=48...(11) QD1 LEU 27 - HG13 ILE 22 far 0 100 0 - 4.5-5.3 QD1 LEU 41 - HG13 ILE 22 far 0 99 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (1.85, 0.84, 28.58 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + HG13 ILE 22 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 28 - HG13 ILE 22 far 0 81 0 - 6.2-6.5 HG LEU 41 - HG13 ILE 22 far 0 92 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (0.84, 0.84, 28.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 22 + HG13 ILE 22 OK 100 100 - 100 Peak 2174 from cnoeabs.peaks (0.80, 0.84, 28.58 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + HG13 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (8.30, 0.80, 14.61 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + QD1 ILE 22 OK 100 100 100 100 3.5-3.6 854=100, 852/2.1=75...(15) H TRP 20 - QD1 ILE 22 far 0 73 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (4.21, 0.80, 14.61 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 22 + QD1 ILE 22 OK 100 100 100 100 3.7-3.8 2146=100, 2143/2178=73...(18) HA THR 17 - QD1 ILE 22 far 0 85 0 - 7.7-8.0 HA VAL 26 - QD1 ILE 22 far 0 100 0 - 8.6-9.1 Violated in 20 structures by 0.12 A. Peak 2177 from cnoeabs.peaks (1.91, 0.80, 14.61 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.4-2.5 3.2=94, 2.1/2178=75...(16) HB2 LEU 21 - QD1 ILE 22 far 0 89 0 - 4.9-6.1 HB2 GLU 28 - QD1 ILE 22 far 0 100 0 - 5.1-5.9 HB3 LYS 31 - QD1 ILE 22 far 0 73 0 - 6.7-9.3 HB VAL 50 - QD1 ILE 22 far 0 73 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (0.92, 0.80, 14.61 ppm; 2.68 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 22 + QD1 ILE 22 OK 100 100 100 100 1.9-2.1 2160=99, 2159/2.1=55...(21) QD2 LEU 27 - QD1 ILE 22 far 0 100 0 - 3.8-4.2 QD1 LEU 27 - QD1 ILE 22 far 0 100 0 - 5.0-5.7 QD1 LEU 41 - QD1 ILE 22 far 0 99 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (1.85, 0.80, 14.61 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 28 - QD1 ILE 22 far 0 81 0 - 6.1-6.6 HG LEU 41 - QD1 ILE 22 far 0 92 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (0.84, 0.80, 14.61 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 22 + QD1 ILE 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 114 - QD1 ILE 22 far 0 93 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (0.80, 0.80, 14.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 22 + QD1 ILE 22 OK 100 100 - 100 Peak 2182 from cnoeabs.peaks (8.74, 3.94, 66.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HA THR 23 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (3.94, 3.94, 66.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 23 + HA THR 23 OK 100 100 - 100 Peak 2184 from cnoeabs.peaks (4.51, 3.94, 66.69 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 23 + HA THR 23 OK 100 100 100 100 2.3-2.4 3.0=100 HA LEU 27 - HA THR 23 far 0 81 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (1.32, 3.94, 66.69 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 23 + HA THR 23 OK 99 100 100 99 3.2-3.2 2191=95, 858/3.0=39...(10) QG2 THR 17 - HA THR 23 far 0 96 0 - 10.0-10.7 Violated in 20 structures by 0.23 A. Peak 2186 from cnoeabs.peaks (8.74, 4.51, 68.54 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HB THR 23 OK 100 100 100 100 2.6-2.8 857=100, 858/2.1=72...(6) Violated in 0 structures by 0.00 A. Peak 2187 from cnoeabs.peaks (3.94, 4.51, 68.54 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 23 + HB THR 23 OK 100 100 100 100 2.3-2.4 3.0=100 HA2 GLY 25 - HB THR 23 far 0 100 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (4.51, 4.51, 68.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 23 + HB THR 23 OK 100 100 - 100 Peak 2189 from cnoeabs.peaks (1.32, 4.51, 68.54 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 23 + HB THR 23 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 17 - HB THR 23 far 0 96 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (8.74, 1.32, 21.20 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + QG2 THR 23 OK 100 100 100 100 1.9-2.1 858=100, 857/2.1=71...(9) Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (3.94, 1.32, 21.20 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 23 + QG2 THR 23 OK 100 100 100 100 3.2-3.2 2185=100, 3.0/858=41...(10) HA2 GLY 25 - QG2 THR 23 far 0 100 0 - 6.0-6.4 Violated in 20 structures by 0.18 A. Peak 2192 from cnoeabs.peaks (4.51, 1.32, 21.20 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 23 + QG2 THR 23 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 27 - QG2 THR 23 far 0 81 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (1.32, 1.32, 21.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 23 + QG2 THR 23 OK 100 100 - 100 Peak 2194 from cnoeabs.peaks (8.09, 4.10, 55.54 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA LEU 24 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (4.10, 4.10, 55.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 24 + HA LEU 24 OK 100 100 - 100 Peak 2196 from cnoeabs.peaks (1.51, 4.10, 55.54 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 24 + HA LEU 24 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LEU 58 - HA LEU 24 far 0 85 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (1.22, 4.10, 55.54 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 24 + HA LEU 24 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (1.45, 4.10, 55.54 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + HA LEU 24 OK 100 100 100 100 2.8-3.2 2.1/2199=80, 863/3.0=60...(15) HG3 ARG 57 + HA LEU 24 OK 80 89 100 91 2.2-4.3 2226/2199=29...(14) Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (0.66, 4.10, 55.54 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 24 + HA LEU 24 OK 100 100 100 100 1.9-1.9 2223=95, 2.1/2200=37...(15) QD1 LEU 21 - HA LEU 24 far 0 98 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (0.06, 4.10, 55.54 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + HA LEU 24 OK 100 100 100 100 3.8-3.8 4.0=97, 2.1/2199=92...(17) Violated in 0 structures by 0.00 A. Peak 2201 from cnoeabs.peaks (8.09, 1.51, 43.84 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.1-2.4 3.9=100 H LEU 24 - HB3 LEU 58 far 0 55 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (4.10, 1.51, 43.84 ppm; 4.13 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.9-3.0 3.0=100 HA3 GLY 25 - HB2 LEU 24 far 0 90 0 - 5.1-5.3 HA ARG 57 - HB3 LEU 58 far 0 44 0 - 6.2-6.5 HA ARG 57 - HB2 LEU 24 far 0 90 0 - 6.6-7.6 HA LEU 24 - HB3 LEU 58 far 0 55 0 - 8.3-9.6 HA VAL 120 - HB3 LEU 58 far 0 47 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2203 from cnoeabs.peaks (1.51, 1.51, 43.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 24 + HB2 LEU 24 OK 100 100 - 100 HB3 LEU 58 + HB3 LEU 58 OK 41 41 - 100 Peak 2204 from cnoeabs.peaks (1.22, 1.51, 43.84 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 24 + HB2 LEU 24 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 124 - HB3 LEU 58 far 0 38 0 - 7.7-9.0 HB3 LEU 24 - HB3 LEU 58 far 0 55 0 - 7.8-8.7 QG2 VAL 18 - HB2 LEU 24 far 0 95 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (1.45, 1.51, 43.84 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 ARG 57 + HB2 LEU 24 OK 78 89 95 93 3.3-4.2 3.0/8479=33, 2212/1.8=29...(18) HG3 ARG 57 - HB3 LEU 58 far 0 43 0 - 7.1-7.9 HG LEU 24 - HB3 LEU 58 far 0 55 0 - 7.6-8.5 HB3 LEU 91 - HB3 LEU 58 far 0 38 0 - 8.1-9.7 QB ALA 89 - HB3 LEU 58 far 0 51 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (0.66, 1.51, 43.84 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 24 + HB2 LEU 24 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 24 - HB3 LEU 58 far 0 55 0 - 4.8-5.6 QD1 LEU 21 - HB2 LEU 24 far 0 98 0 - 5.5-5.8 QD1 LEU 45 - HB2 LEU 24 far 0 87 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (0.06, 1.51, 43.84 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 24 + HB2 LEU 24 OK 100 100 100 100 2.4-2.5 3.1=100 QD1 LEU 24 - HB3 LEU 58 far 0 55 0 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 2208 from cnoeabs.peaks (8.09, 1.22, 43.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HB3 LEU 24 OK 100 100 100 100 3.4-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (4.10, 1.22, 43.84 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.5-2.7 3.0=100 HA3 GLY 25 + HB3 LEU 24 OK 30 90 35 94 4.7-5.6 3.0/86=51, ~85=36...(13) HA ARG 57 - HB3 LEU 24 far 5 90 5 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (1.51, 1.22, 43.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + HB3 LEU 24 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 58 - HB3 LEU 24 far 0 85 0 - 7.8-8.7 HB3 LEU 114 - HB3 LEU 24 far 0 99 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (1.22, 1.22, 43.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 24 + HB3 LEU 24 OK 100 100 - 100 Peak 2212 from cnoeabs.peaks (1.45, 1.22, 43.84 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + HB3 LEU 24 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 57 + HB3 LEU 24 OK 85 89 100 96 1.9-2.5 2205/1.8=35, 2226/3.1=27...(18) Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (0.66, 1.22, 43.84 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.4-2.5 3.1=100 QD1 LEU 21 - HB3 LEU 24 far 0 98 0 - 6.2-6.9 QD1 LEU 45 - HB3 LEU 24 far 0 87 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (0.06, 1.22, 43.84 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + HB3 LEU 24 OK 100 100 100 100 2.2-2.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (8.09, 1.45, 26.50 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HG LEU 24 OK 100 100 100 100 2.5-3.2 863=100, 864/2.1=66...(12) Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (4.10, 1.45, 26.50 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 24 + HG LEU 24 OK 99 100 100 99 2.8-3.2 4.3=99 HA ARG 57 - HG LEU 24 far 0 90 0 - 6.8-7.7 HA3 GLY 25 - HG LEU 24 far 0 90 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (1.51, 1.45, 26.50 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + HG LEU 24 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 LEU 58 - HG LEU 24 far 0 85 0 - 7.6-8.5 HB3 LEU 114 - HG LEU 24 far 0 99 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2218 from cnoeabs.peaks (1.22, 1.45, 26.50 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + HG LEU 24 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 18 - HG LEU 24 far 0 95 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (1.45, 1.45, 26.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 24 + HG LEU 24 OK 100 100 - 100 Peak 2220 from cnoeabs.peaks (0.66, 1.45, 26.50 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + HG LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HG LEU 24 far 0 98 0 - 6.4-6.9 QD1 LEU 45 - HG LEU 24 far 0 87 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (0.06, 1.45, 26.50 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + HG LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (8.09, 0.66, 22.40 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + QD2 LEU 24 OK 100 100 100 100 3.2-3.9 864=100, 863/2.1=87...(12) Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (4.10, 0.66, 22.40 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 24 + QD2 LEU 24 OK 100 100 100 100 1.9-1.9 2199=100, 2200/2.1=39...(15) HA ARG 57 - QD2 LEU 24 far 5 90 5 - 3.9-4.7 HA3 GLY 25 - QD2 LEU 24 far 0 90 0 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 2224 from cnoeabs.peaks (1.51, 0.66, 22.40 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 24 + QD2 LEU 24 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 LEU 58 - QD2 LEU 24 far 0 85 0 - 4.8-5.6 HB3 LEU 114 - QD2 LEU 24 far 0 99 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (1.22, 0.66, 22.40 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + QD2 LEU 24 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 VAL 18 - QD2 LEU 24 far 0 95 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (1.45, 0.66, 22.40 ppm; 2.97 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 24 + QD2 LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 57 + QD2 LEU 24 OK 82 89 100 92 1.9-3.1 2.9/6469=24, 2233/2.1=23...(14) Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (0.66, 0.66, 22.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 24 + QD2 LEU 24 OK 100 100 - 100 Peak 2228 from cnoeabs.peaks (0.06, 0.66, 22.40 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + QD2 LEU 24 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2229 from cnoeabs.peaks (8.09, 0.06, 25.16 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + QD1 LEU 24 OK 100 100 100 100 3.8-4.0 865=100, 863/2.1=98...(16) Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (4.10, 0.06, 25.16 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 24 + QD1 LEU 24 OK 100 100 100 100 3.8-3.8 4.0=100 HA ARG 57 + QD1 LEU 24 OK 22 90 25 96 4.9-5.7 3.6/7041=52, ~8209=35...(9) HA3 GLY 25 - QD1 LEU 24 far 0 90 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (1.51, 0.06, 25.16 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 24 + QD1 LEU 24 OK 100 100 100 100 2.4-2.5 3.1=100 HB3 LEU 58 - QD1 LEU 24 far 0 85 0 - 5.0-5.9 HB3 LEU 114 - QD1 LEU 24 far 0 99 0 - 5.5-6.4 HG LEU 91 - QD1 LEU 24 far 0 89 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.22, 0.06, 25.16 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + QD1 LEU 24 OK 100 100 100 100 2.2-2.3 3.1=100 QG2 VAL 18 - QD1 LEU 24 far 0 95 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (1.45, 0.06, 25.16 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 24 + QD1 LEU 24 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 57 + QD1 LEU 24 OK 85 89 100 96 2.3-3.6 1.8/7041=42, 2226/2.1=35...(15) HG2 LYS 119 - QD1 LEU 24 far 0 97 0 - 8.9-10.0 QB ALA 14 - QD1 LEU 24 far 0 92 0 - 9.0-10.1 HB3 LEU 45 - QD1 LEU 24 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (0.66, 0.06, 25.16 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 24 + QD1 LEU 24 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 21 - QD1 LEU 24 far 0 98 0 - 4.5-5.2 QD1 LEU 45 - QD1 LEU 24 far 0 87 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (0.06, 0.06, 25.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 24 + QD1 LEU 24 OK 100 100 - 100 Peak 2236 from cnoeabs.peaks (7.82, 3.94, 44.97 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HA2 GLY 25 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (3.94, 3.94, 44.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 25 + HA2 GLY 25 OK 100 100 - 100 HA3 GLY 125 + HA3 GLY 125 OK 38 38 - 100 HA2 GLY 125 + HA2 GLY 125 OK 38 38 - 100 Peak 2238 from cnoeabs.peaks (4.11, 3.94, 44.97 ppm; 3.00 A): 1 out of 5 assignments used, quality = 1.00: * HA3 GLY 25 + HA2 GLY 25 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 124 - HA3 GLY 125 far 0 26 0 - 4.5-4.6 HA LEU 24 - HA2 GLY 25 far 0 90 0 - 4.5-5.2 HA ILE 124 - HA2 GLY 125 far 0 26 0 - 5.0-5.2 HA ARG 57 - HA2 GLY 25 far 0 100 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (7.82, 4.11, 44.97 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HA3 GLY 25 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (3.94, 4.11, 44.97 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 25 + HA3 GLY 25 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 23 - HA3 GLY 25 far 0 100 0 - 4.9-5.8 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (4.11, 4.11, 44.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 25 + HA3 GLY 25 OK 100 100 - 100 Peak 2242 from cnoeabs.peaks (7.25, 4.22, 60.97 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 26 + HA VAL 26 OK 100 100 100 100 2.9-2.9 3.0=100 HE ARG 57 - HA VAL 26 far 9 93 10 - 3.6-7.6 QE PHE 40 - HA VAL 26 far 0 60 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (4.22, 4.22, 60.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 26 + HA VAL 26 OK 100 100 - 100 HA SER 13 + HA SER 13 OK 99 99 - 100 Peak 2244 from cnoeabs.peaks (2.19, 4.22, 60.97 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 26 + HA VAL 26 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 PRO 37 - HA SER 13 far 0 98 0 - 6.5-7.8 HB VAL 49 - HA VAL 26 far 0 99 0 - 6.8-8.2 HB3 PRO 37 - HA SER 13 far 0 81 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (0.63, 4.22, 60.97 ppm; 2.90 A): 2 out of 7 assignments used, quality = 0.99: * QG2 VAL 26 + HA VAL 26 OK 94 100 100 94 3.2-3.2 3.2=74, 2252/3.0=40...(11) QG1 VAL 26 + HA VAL 26 OK 88 95 100 94 2.3-2.4 3.2=74, 873/3.0=23...(11) QD1 LEU 21 - HA VAL 26 far 0 60 0 - 6.4-7.1 QD1 LEU 45 - HA VAL 26 far 0 83 0 - 8.0-10.8 QD1 LEU 21 - HA SER 13 far 0 58 0 - 8.8-9.7 QD1 LEU 45 - HA SER 13 far 0 81 0 - 9.1-10.8 QD1 LEU 51 - HA VAL 26 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (0.61, 4.22, 60.97 ppm; 2.90 A): 2 out of 3 assignments used, quality = 0.99: * QG1 VAL 26 + HA VAL 26 OK 94 100 100 94 2.3-2.4 3.2=74, 873/3.0=24...(11) QG2 VAL 26 + HA VAL 26 OK 89 95 100 94 3.2-3.2 3.2=74, 2252/3.0=38...(11) QD1 LEU 51 - HA VAL 26 far 0 97 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (7.25, 2.19, 31.17 ppm; 4.41 A): 1 out of 9 assignments used, quality = 1.00: * H VAL 26 + HB VAL 26 OK 100 100 100 100 3.7-3.8 3.9=100 HE ARG 57 - HB VAL 26 far 14 93 15 - 4.5-8.3 QE PHE 40 - HB3 PRO 37 far 2 43 5 - 5.2-7.1 HE ARG 71 - HB VAL 49 far 0 81 0 - 8.9-14.4 QE PHE 40 - HB VAL 26 far 0 60 0 - 9.0-10.4 H VAL 26 - HB VAL 49 far 0 82 0 - 9.3-10.6 HE ARG 57 - HB VAL 49 far 0 72 0 - 9.6-14.7 QD TYR 102 - HB VAL 49 far 0 49 0 - 9.7-11.1 QE PHE 40 - HB VAL 49 far 0 43 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2248 from cnoeabs.peaks (4.22, 2.19, 31.17 ppm; 3.46 A): 1 out of 12 assignments used, quality = 1.00: * HA VAL 26 + HB VAL 26 OK 100 100 100 100 2.4-2.5 3.0=100 HA3 GLY 48 - HB VAL 49 far 0 47 0 - 5.5-5.9 HA VAL 26 - HB VAL 49 far 0 82 0 - 6.8-8.2 HA ILE 22 - HB VAL 26 far 0 100 0 - 6.8-7.3 HA VAL 66 - HB VAL 49 far 0 80 0 - 6.8-9.6 HA CYS 52 - HB VAL 26 far 0 100 0 - 7.3-7.7 HA THR 17 - HB3 PRO 37 far 0 72 0 - 7.5-9.2 HA SER 13 - HB3 PRO 37 far 0 81 0 - 7.6-9.9 HB THR 19 - HB3 PRO 37 far 0 45 0 - 7.6-10.0 HA CYS 52 - HB VAL 49 far 0 82 0 - 8.1-8.5 HA3 GLY 48 - HB VAL 26 far 0 65 0 - 8.9-10.9 HA VAL 66 - HB VAL 26 far 0 99 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (2.19, 2.19, 31.17 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 26 + HB VAL 26 OK 100 100 - 100 HB VAL 49 + HB VAL 49 OK 79 79 - 100 HB3 PRO 37 + HB3 PRO 37 OK 62 62 - 100 Peak 2250 from cnoeabs.peaks (0.63, 2.19, 31.17 ppm; 2.93 A): 2 out of 12 assignments used, quality = 1.00: * QG2 VAL 26 + HB VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 26 + HB VAL 26 OK 95 95 100 100 2.1-2.1 2.1=100 QD1 LEU 21 - HB VAL 26 far 0 60 0 - 5.1-5.8 QD1 LEU 45 - HB VAL 26 far 0 83 0 - 6.4-9.2 QD1 LEU 21 - HB3 PRO 37 far 0 43 0 - 6.6-7.8 QD1 LEU 51 - HB VAL 49 far 0 82 0 - 6.7-7.2 QG2 VAL 26 - HB VAL 49 far 0 82 0 - 6.8-7.8 QD1 LEU 45 - HB VAL 49 far 0 61 0 - 6.8-9.5 QD1 LEU 45 - HB3 PRO 37 far 0 62 0 - 6.8-8.8 QG1 VAL 26 - HB VAL 49 far 0 73 0 - 7.0-8.0 QD1 LEU 21 - HB VAL 49 far 0 43 0 - 7.9-9.0 QD1 LEU 51 - HB VAL 26 far 0 100 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (0.61, 2.19, 31.17 ppm; 2.93 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 26 + HB VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 26 + HB VAL 26 OK 95 95 100 100 2.1-2.1 2.1=100 QD1 LEU 51 - HB VAL 49 far 0 77 0 - 6.7-7.2 QG2 VAL 26 - HB VAL 49 far 0 73 0 - 6.8-7.8 QG1 VAL 26 - HB VAL 49 far 0 82 0 - 7.0-8.0 QD1 LEU 51 - HB VAL 26 far 0 97 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (7.25, 0.63, 20.28 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.99: * H VAL 26 + QG2 VAL 26 OK 99 100 100 99 2.0-2.2 4.0=57, 93/5497=43...(24) HE ARG 57 - QG2 VAL 26 far 0 93 0 - 4.5-6.7 QE PHE 40 - QG2 VAL 26 far 0 60 0 - 6.8-7.6 QE PHE 96 - QG2 VAL 26 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2253 from cnoeabs.peaks (4.22, 0.63, 20.28 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * HA VAL 26 + QG2 VAL 26 OK 100 100 100 100 3.2-3.2 3.2=100 HA ILE 22 + QG2 VAL 26 OK 93 100 100 93 4.0-4.5 6423/5497=42...(11) HA THR 17 - QG2 VAL 26 far 0 93 0 - 7.0-7.8 HA CYS 52 - QG2 VAL 26 far 0 100 0 - 7.1-7.6 HA3 GLY 48 - QG2 VAL 26 far 0 65 0 - 8.3-10.3 HB THR 19 - QG2 VAL 26 far 0 63 0 - 8.6-9.1 HA VAL 66 - QG2 VAL 26 far 0 99 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (2.19, 0.63, 20.28 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + QG2 VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 49 - QG2 VAL 26 far 0 99 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (0.63, 0.63, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 26 + QG2 VAL 26 OK 100 100 - 100 Peak 2256 from cnoeabs.peaks (0.61, 0.63, 20.28 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 26 + QG2 VAL 26 OK 95 95 - 100 Reference assignment not found: QG1 VAL 26 - QG2 VAL 26 Peak 2257 from cnoeabs.peaks (7.25, 0.61, 21.38 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 26 + QG1 VAL 26 OK 100 100 100 100 2.5-2.9 4.0=80, 2252/2.1=78...(19) HE ARG 57 + QG1 VAL 26 OK 60 93 70 93 2.1-4.9 2.9/7042=47, 3.5/8220=37...(14) QE PHE 40 - QG1 VAL 26 far 0 60 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (4.22, 0.61, 21.38 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 26 + QG1 VAL 26 OK 100 100 100 100 2.3-2.4 3.2=100 HA ILE 22 - QG1 VAL 26 far 0 100 0 - 5.7-6.1 HA CYS 52 - QG1 VAL 26 far 0 100 0 - 6.4-6.7 HA THR 17 - QG1 VAL 26 far 0 93 0 - 8.7-9.7 HA VAL 66 - QG1 VAL 26 far 0 99 0 - 8.8-11.5 HA3 GLY 48 - QG1 VAL 26 far 0 65 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (2.19, 0.61, 21.38 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 26 + QG1 VAL 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 49 - QG1 VAL 26 far 0 99 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 2260 from cnoeabs.peaks (0.63, 0.61, 21.38 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 26 + QG1 VAL 26 OK 95 95 - 100 Reference assignment not found: QG2 VAL 26 - QG1 VAL 26 Peak 2261 from cnoeabs.peaks (0.61, 0.61, 21.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 26 + QG1 VAL 26 OK 100 100 - 100 Peak 2262 from cnoeabs.peaks (6.76, 4.54, 52.61 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + HA LEU 27 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.54, 4.54, 52.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 27 + HA LEU 27 OK 100 100 - 100 Peak 2264 from cnoeabs.peaks (1.40, 4.54, 52.61 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + HA LEU 27 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 51 - HA LEU 27 far 0 76 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (1.01, 4.54, 52.61 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 27 + HA LEU 27 OK 100 100 100 100 2.3-2.4 3.0=100 QG1 VAL 18 - HA LEU 27 far 0 78 0 - 6.4-7.4 QD2 LEU 101 - HA LEU 27 far 0 71 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (1.65, 4.54, 52.61 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + HA LEU 27 OK 100 100 100 100 3.1-3.4 4.3=98, 2.1/2291=90...(13) HG LEU 51 - HA LEU 27 far 0 87 0 - 8.8-10.1 HB3 LEU 41 - HA LEU 27 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (0.93, 4.54, 52.61 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HA LEU 27 OK 100 100 100 100 2.0-2.4 2291=87, 5503/99=50...(14) QD2 LEU 27 + HA LEU 27 OK 99 100 100 99 3.9-4.0 2.1/2291=60, 4.0=50...(16) QG2 ILE 22 - HA LEU 27 far 0 100 0 - 5.7-6.2 QD1 LEU 41 - HA LEU 27 far 0 99 0 - 7.3-10.0 QG2 VAL 49 - HA LEU 27 far 0 99 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (0.92, 4.54, 52.61 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 27 + HA LEU 27 OK 100 100 100 100 2.0-2.4 2291=87, 5503/99=50...(14) * QD2 LEU 27 + HA LEU 27 OK 99 100 100 99 3.9-4.0 2.1/2291=60, 4.0=50...(16) QG2 ILE 22 - HA LEU 27 far 0 100 0 - 5.7-6.2 QD1 LEU 41 - HA LEU 27 far 0 98 0 - 7.3-10.0 QG2 VAL 49 - HA LEU 27 far 0 100 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (6.76, 1.40, 47.11 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.5-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2270 from cnoeabs.peaks (4.54, 1.40, 47.11 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + HB2 LEU 27 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 23 - HB2 LEU 27 far 0 81 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2271 from cnoeabs.peaks (1.40, 1.40, 47.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 27 + HB2 LEU 27 OK 100 100 - 100 Peak 2272 from cnoeabs.peaks (1.01, 1.40, 47.11 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 27 + HB2 LEU 27 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 18 - HB2 LEU 27 far 0 78 0 - 4.5-5.4 QD2 LEU 58 - HB2 LEU 27 far 0 95 0 - 9.5-10.3 QD1 LEU 58 - HB2 LEU 27 far 0 100 0 - 9.7-10.5 QD2 LEU 101 - HB2 LEU 27 far 0 71 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2273 from cnoeabs.peaks (1.65, 1.40, 47.11 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LEU 41 - HB2 LEU 27 far 0 100 0 - 7.6-9.8 HG LEU 51 - HB2 LEU 27 far 0 87 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (0.93, 1.40, 47.11 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HB2 LEU 27 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.1-2.3 3.1=100 QG2 ILE 22 - HB2 LEU 27 far 0 100 0 - 4.7-5.1 QD1 LEU 41 - HB2 LEU 27 far 0 99 0 - 5.5-8.4 QG2 VAL 49 - HB2 LEU 27 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (0.92, 1.40, 47.11 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HB2 LEU 27 OK 100 100 100 100 2.1-2.3 3.1=100 QD1 LEU 27 + HB2 LEU 27 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 ILE 22 - HB2 LEU 27 far 0 100 0 - 4.7-5.1 QD1 LEU 41 - HB2 LEU 27 far 0 98 0 - 5.5-8.4 QG2 VAL 49 - HB2 LEU 27 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (6.76, 1.01, 47.11 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + HB3 LEU 27 OK 100 100 100 100 3.0-3.4 4.0=100 HZ PHE 107 - HB3 LEU 27 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (4.54, 1.01, 47.11 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2278 from cnoeabs.peaks (1.40, 1.01, 47.11 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + HB3 LEU 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 51 - HB3 LEU 27 far 0 76 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.01, 1.01, 47.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 27 + HB3 LEU 27 OK 100 100 - 100 Peak 2280 from cnoeabs.peaks (1.65, 1.01, 47.11 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 27 + HB3 LEU 27 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 41 - HB3 LEU 27 far 0 100 0 - 6.9-9.3 HG LEU 51 - HB3 LEU 27 far 0 87 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (0.93, 1.01, 47.11 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.4-2.6 3.1=100 QD1 LEU 41 - HB3 LEU 27 far 0 99 0 - 5.3-8.3 QG2 ILE 22 - HB3 LEU 27 far 0 100 0 - 6.1-6.4 QG2 VAL 49 - HB3 LEU 27 far 0 99 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (0.92, 1.01, 47.11 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.4-2.6 3.1=100 QD1 LEU 27 + HB3 LEU 27 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 41 - HB3 LEU 27 far 0 98 0 - 5.3-8.3 QG2 ILE 22 - HB3 LEU 27 far 0 100 0 - 6.1-6.4 QG2 VAL 49 - HB3 LEU 27 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (6.76, 1.65, 26.55 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + HG LEU 27 OK 100 100 100 100 4.2-4.5 878=100, 876/3.0=87...(13) Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (4.54, 1.65, 26.55 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + HG LEU 27 OK 100 100 100 100 3.1-3.4 4.3=100 HB THR 23 - HG LEU 27 far 0 81 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (1.40, 1.65, 26.55 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 27 + HG LEU 27 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 LYS 31 - HG LEU 27 far 0 68 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (1.01, 1.65, 26.55 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 27 + HG LEU 27 OK 100 100 100 100 3.0-3.0 3.0=100 QG1 VAL 18 + HG LEU 27 OK 53 78 90 75 3.8-4.9 2300/2.1=34...(7) Violated in 0 structures by 0.00 A. Peak 2287 from cnoeabs.peaks (1.65, 1.65, 26.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 27 + HG LEU 27 OK 100 100 - 100 Peak 2288 from cnoeabs.peaks (0.93, 1.65, 26.55 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 22 - HG LEU 27 far 0 100 0 - 4.5-5.1 QD1 LEU 41 - HG LEU 27 far 0 99 0 - 6.0-8.2 QG2 VAL 49 - HG LEU 27 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (0.92, 1.65, 26.55 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 27 + HG LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 22 - HG LEU 27 far 0 100 0 - 4.5-5.1 QD1 LEU 41 - HG LEU 27 far 0 98 0 - 6.0-8.2 QG2 VAL 49 - HG LEU 27 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2290 from cnoeabs.peaks (6.76, 0.93, 24.23 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 27 + QD1 LEU 27 OK 100 100 100 100 4.3-4.5 3.0/2291=65, 4.4=62...(13) HZ PHE 107 + QD1 LEU 41 OK 69 70 100 100 2.0-3.5 4774/2.1=71, 4775/3.1=56...(25) H LEU 27 - QD1 LEU 41 far 0 70 0 - 7.4-10.4 HE21 GLN 42 - QD1 LEU 41 far 0 67 0 - 7.4-9.4 HZ PHE 107 - QD1 LEU 27 far 0 100 0 - 8.0-9.1 HE21 GLN 42 - QD1 LEU 27 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (4.54, 0.93, 24.23 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 27 + QD1 LEU 27 OK 100 100 100 100 2.0-2.4 4.0=57, 99/5503=55...(15) HB THR 121 - QD1 LEU 117 far 0 37 0 - 4.3-5.5 HA LEU 91 - QD1 LEU 117 far 0 29 0 - 5.6-6.1 HA LEU 27 - QD1 LEU 41 far 0 70 0 - 7.3-10.0 HA THR 95 - QD1 LEU 117 far 0 54 0 - 7.6-8.5 HA GLU 82 - QD1 LEU 117 far 0 58 0 - 9.5-10.4 HB THR 23 - QD1 LEU 27 far 0 81 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (1.40, 0.93, 24.23 ppm; 3.39 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 27 + QD1 LEU 27 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 THR 121 + QD1 LEU 117 OK 42 45 100 94 1.9-3.0 8084=66, 8089/2.1=44...(9) HG LEU 59 - QD1 LEU 117 lone 7 61 90 13 3.3-4.7 7011/3224=7, 7062/2293=5 HB2 LEU 111 - QD1 LEU 41 far 3 67 5 - 4.0-7.4 HB VAL 110 - QD1 LEU 41 far 0 70 0 - 5.3-6.5 HB2 LEU 27 - QD1 LEU 41 far 0 70 0 - 5.5-8.4 HB3 LEU 93 - QD1 LEU 117 far 0 53 0 - 5.6-6.2 QB ALA 122 - QD1 LEU 117 far 0 50 0 - 6.3-7.3 HB2 LEU 51 - QD1 LEU 27 far 0 76 0 - 7.8-8.8 HB2 LEU 51 - QD1 LEU 41 far 0 46 0 - 7.9-11.0 HB2 LEU 51 - QD1 LEU 117 far 0 40 0 - 8.6-9.9 HG2 LYS 31 - QD1 LEU 27 far 0 68 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (1.01, 0.93, 24.23 ppm; 2.70 A): 2 out of 14 assignments used, quality = 0.97: * HB3 LEU 27 + QD1 LEU 27 OK 94 100 100 94 2.2-2.4 3.1=64, 3.0/2291=33...(11) QD1 LEU 58 + QD1 LEU 117 OK 41 61 100 67 1.8-2.3 8086/8084=17...(11) QG1 VAL 18 - QD1 LEU 41 far 0 48 0 - 3.9-5.0 QD2 LEU 58 - QD1 LEU 117 far 0 54 0 - 4.0-4.6 QG1 VAL 18 - QD1 LEU 27 far 0 78 0 - 4.1-5.1 QG1 VAL 120 - QD1 LEU 117 far 0 38 0 - 4.3-4.9 QD1 LEU 101 - QD1 LEU 41 far 0 49 0 - 5.3-6.8 HB3 LEU 27 - QD1 LEU 41 far 0 70 0 - 5.3-8.3 QD2 LEU 101 - QD1 LEU 41 far 0 42 0 - 5.7-7.3 QD1 LEU 101 - QD1 LEU 27 far 0 81 0 - 7.1-8.0 QD2 LEU 101 - QD1 LEU 27 far 0 71 0 - 7.2-8.0 QD1 LEU 58 - QD1 LEU 41 far 0 69 0 - 8.3-10.4 QD2 LEU 101 - QD1 LEU 117 far 0 37 0 - 8.8-9.7 QD2 LEU 58 - QD1 LEU 41 far 0 61 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2294 from cnoeabs.peaks (1.65, 0.93, 24.23 ppm; 2.91 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 27 + QD1 LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 41 + QD1 LEU 41 OK 67 69 100 97 2.1-2.6 3.1=80, 945/948=29...(14) HB2 LEU 59 - QD1 LEU 117 far 0 32 0 - 4.0-5.7 HB3 GLN 42 - QD1 LEU 41 far 0 57 0 - 5.3-7.0 HB3 LEU 41 - QD1 LEU 27 far 0 100 0 - 5.5-7.3 HB ILE 34 - QD1 LEU 41 far 0 69 0 - 5.7-8.1 HG LEU 51 - QD1 LEU 41 far 0 54 0 - 6.0-9.0 HG LEU 27 - QD1 LEU 41 far 0 70 0 - 6.0-8.2 HG LEU 51 - QD1 LEU 27 far 0 87 0 - 6.9-7.7 HB3 GLN 42 - QD1 LEU 27 far 0 90 0 - 8.3-9.1 HG LEU 51 - QD1 LEU 117 far 0 47 0 - 8.6-9.6 HB ILE 34 - QD1 LEU 27 far 0 100 0 - 8.6-10.7 HG3 ARG 85 - QD1 LEU 117 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (0.93, 0.93, 24.23 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 27 + QD1 LEU 27 OK 100 100 - 100 QD1 LEU 41 + QD1 LEU 41 OK 68 68 - 100 QD1 LEU 117 + QD1 LEU 117 OK 49 49 - 100 Peak 2296 from cnoeabs.peaks (0.92, 0.93, 24.23 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 27 + QD1 LEU 27 OK 100 100 - 100 QD1 LEU 41 + QD1 LEU 41 OK 66 66 - 100 QD1 LEU 117 + QD1 LEU 117 OK 53 53 - 100 Reference assignment not found: QD2 LEU 27 - QD1 LEU 27 Peak 2297 from cnoeabs.peaks (6.76, 0.92, 25.98 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 27 + QD2 LEU 27 OK 100 100 100 100 4.3-4.6 4.4=100 HZ PHE 107 - QD2 LEU 27 far 0 100 0 - 6.7-7.5 HE21 GLN 42 - QD2 LEU 27 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (4.54, 0.92, 25.98 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 27 + QD2 LEU 27 OK 100 100 100 100 3.9-4.0 4.0=100 HB THR 23 - QD2 LEU 27 far 0 81 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2299 from cnoeabs.peaks (1.40, 0.92, 25.98 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 27 + QD2 LEU 27 OK 100 100 100 100 2.1-2.3 3.1=100 HB2 LEU 51 - QD2 LEU 27 far 0 76 0 - 8.0-9.2 HG2 LYS 31 - QD2 LEU 27 far 0 68 0 - 9.1-12.4 HB2 LEU 111 - QD2 LEU 27 far 0 99 0 - 9.2-11.6 HB VAL 110 - QD2 LEU 27 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.01, 0.92, 25.98 ppm; 2.95 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 27 + QD2 LEU 27 OK 99 100 100 99 2.4-2.6 3.1=85, 2293/2.1=47...(15) QG1 VAL 18 + QD2 LEU 27 OK 61 78 100 78 2.2-3.2 6366=27, 6348/6534=21...(10) QD1 LEU 101 - QD2 LEU 27 far 0 81 0 - 7.0-8.1 QD2 LEU 101 - QD2 LEU 27 far 0 71 0 - 7.3-8.3 QD1 LEU 58 - QD2 LEU 27 far 0 100 0 - 9.0-9.6 QD2 LEU 58 - QD2 LEU 27 far 0 95 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2301 from cnoeabs.peaks (1.65, 0.92, 25.98 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 27 + QD2 LEU 27 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 41 - QD2 LEU 27 far 0 100 0 - 4.3-6.1 HG LEU 51 - QD2 LEU 27 far 0 87 0 - 6.7-7.8 HB ILE 34 - QD2 LEU 27 far 0 100 0 - 7.2-9.1 HB3 GLN 42 - QD2 LEU 27 far 0 90 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (0.93, 0.92, 25.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 27 + QD2 LEU 27 OK 100 100 - 100 Reference assignment not found: QD1 LEU 27 - QD2 LEU 27 Peak 2303 from cnoeabs.peaks (0.92, 0.92, 25.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 27 + QD2 LEU 27 OK 100 100 - 100 Peak 2304 from cnoeabs.peaks (8.50, 4.16, 55.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.8-2.8 3.0=100 H LYS 31 - HA GLU 28 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 2305 from cnoeabs.peaks (4.16, 4.16, 55.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HA GLU 28 OK 100 100 - 100 Peak 2306 from cnoeabs.peaks (1.90, 4.16, 55.73 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.4-2.9 3.0=97, 883/3.0=50...(19) HB ILE 22 - HA GLU 28 far 0 100 0 - 6.4-7.3 HB2 LEU 21 - HA GLU 28 far 0 78 0 - 7.1-8.1 HB VAL 50 - HA GLU 28 far 0 85 0 - 9.0-10.4 HB3 LYS 31 - HA GLU 28 far 0 85 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2307 from cnoeabs.peaks (1.87, 4.16, 55.73 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.5-2.8 3.0=100 HG12 ILE 22 - HA GLU 28 far 0 81 0 - 6.3-7.0 HB VAL 50 - HA GLU 28 far 0 92 0 - 9.0-10.4 HB3 LYS 31 - HA GLU 28 far 0 92 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2308 from cnoeabs.peaks (2.23, 4.16, 55.73 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 4.0=60, 3.0/2306=59...(21) HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.7-3.9 4.0=60, 3.0/2306=59...(19) Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (2.23, 4.16, 55.73 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.7 4.0=60, 3.0/2306=59...(21) * HG3 GLU 28 + HA GLU 28 OK 100 100 100 100 2.7-3.9 4.0=60, 3.0/2306=59...(19) Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (8.50, 1.90, 30.21 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB2 GLU 28 OK 100 100 100 100 3.2-3.6 883=100, 884/1.8=81...(12) H LYS 31 - HB2 GLU 28 far 0 100 0 - 6.6-8.5 Violated in 2 structures by 0.03 A. Peak 2311 from cnoeabs.peaks (4.16, 1.90, 30.21 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.90, 1.90, 30.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 28 + HB2 GLU 28 OK 100 100 - 100 Peak 2313 from cnoeabs.peaks (1.87, 1.90, 30.21 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 22 - HB2 GLU 28 far 0 81 0 - 7.3-8.0 HB3 LYS 31 - HB2 GLU 28 far 0 92 0 - 7.8-10.4 HB VAL 50 - HB2 GLU 28 far 0 92 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2314 from cnoeabs.peaks (2.23, 1.90, 30.21 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=91, 885/883=42...(16) * HG2 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.6-3.0 3.0=91, 1.8/2330=39...(16) Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.23, 1.90, 30.21 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 28 + HB2 GLU 28 OK 100 100 100 100 2.2-3.0 3.0=91, 886/883=42...(16) HG2 GLU 28 + HB2 GLU 28 OK 99 100 100 100 2.6-3.0 3.0=91, 1.8/2330=39...(16) Violated in 0 structures by 0.00 A. Peak 2316 from cnoeabs.peaks (8.50, 1.87, 30.21 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.1-2.4 884=100, 883/1.8=86...(10) H LYS 31 - HB3 GLU 28 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (4.16, 1.87, 30.21 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (1.90, 1.87, 30.21 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 21 - HB3 GLU 28 far 0 78 0 - 7.6-9.0 HB VAL 50 - HB3 GLU 28 far 0 85 0 - 8.0-9.4 HB ILE 22 - HB3 GLU 28 far 0 100 0 - 8.7-9.1 HB3 LYS 31 - HB3 GLU 28 far 0 85 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.87, 1.87, 30.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 28 + HB3 GLU 28 OK 100 100 - 100 Peak 2320 from cnoeabs.peaks (2.23, 1.87, 30.21 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (2.23, 1.87, 30.21 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 28 + HB3 GLU 28 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (8.50, 2.23, 36.06 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: H GLU 28 + HG3 GLU 28 OK 100 100 100 100 3.7-4.0 885=100, 884/3.0=63...(11) * H GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.5-4.3 885/1.8=75, 884/3.0=63...(11) H LYS 31 - HG3 GLU 28 far 0 100 0 - 5.9-10.4 H LYS 31 - HG2 GLU 28 far 0 100 0 - 7.2-9.4 H LEU 84 - HG3 GLU 64 far 0 98 0 - 9.3-12.7 H LEU 84 - HG2 GLU 94 far 0 92 0 - 10.0-13.1 Violated in 18 structures by 0.10 A. Peak 2323 from cnoeabs.peaks (4.16, 2.23, 36.06 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.2-3.7 2306/3.0=53, 4.0=51...(21) HA GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.7-3.9 2306/3.0=53, 4.0=51...(19) HA ILE 63 - HG3 GLU 64 far 4 78 5 - 3.8-6.3 HB2 SER 113 - HG2 GLU 94 far 0 92 0 - 6.4-10.3 HA PHE 83 - HG3 GLU 64 far 0 94 0 - 8.5-11.4 HA SER 78 - HG3 GLU 64 far 0 94 0 - 8.5-12.7 HA ARG 92 - HG2 GLU 94 far 0 53 0 - 8.6-9.8 HA GLU 56 - HG3 GLU 64 far 0 93 0 - 9.7-12.4 HA PRO 37 - HG2 GLU 28 far 0 92 0 - 9.9-15.1 Violated in 2 structures by 0.01 A. Peak 2324 from cnoeabs.peaks (1.90, 2.23, 36.06 ppm; 2.57 A): 2 out of 14 assignments used, quality = 0.99: HB2 GLU 28 + HG3 GLU 28 OK 93 100 100 93 2.2-3.0 3.0=62, 883/885=32...(13) * HB2 GLU 28 + HG2 GLU 28 OK 91 100 100 91 2.6-3.0 3.0=62, 2315/1.8=26...(13) HB2 LEU 21 - HG2 GLU 28 far 0 78 0 - 7.4-10.1 HB2 LEU 84 - HG2 GLU 94 far 0 93 0 - 7.8-11.4 HB ILE 22 - HG2 GLU 28 far 0 100 0 - 8.0-8.9 HB ILE 22 - HG3 GLU 28 far 0 100 0 - 8.1-10.1 HB VAL 50 - HG2 GLU 28 far 0 85 0 - 8.2-12.0 HB3 LYS 31 - HG2 GLU 28 far 0 85 0 - 8.3-11.0 HB2 LEU 21 - HG3 GLU 28 far 0 78 0 - 8.5-10.4 HG LEU 55 - HG3 GLU 64 far 0 78 0 - 8.5-12.1 HB3 LYS 31 - HG3 GLU 28 far 0 85 0 - 8.7-12.2 HG LEU 84 - HG2 GLU 94 far 0 79 0 - 8.8-12.1 HB2 ARG 81 - HG3 GLU 64 far 0 98 0 - 9.3-13.3 HB VAL 50 - HG3 GLU 28 far 0 85 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (1.87, 2.23, 36.06 ppm; 2.72 A): 2 out of 11 assignments used, quality = 1.00: HB3 GLU 28 + HG3 GLU 28 OK 96 100 100 96 2.3-3.0 3.0=74, 884/885=36...(12) * HB3 GLU 28 + HG2 GLU 28 OK 95 100 100 95 2.6-3.0 3.0=74, 1.8/2314=29...(12) HG12 ILE 22 - HG2 GLU 28 far 0 81 0 - 6.7-8.7 HB3 LYS 109 - HG2 GLU 94 far 0 92 0 - 7.0-9.8 HG12 ILE 22 - HG3 GLU 28 far 0 80 0 - 7.2-9.6 HB VAL 50 - HG2 GLU 28 far 0 92 0 - 8.2-12.0 HB3 LYS 31 - HG2 GLU 28 far 0 92 0 - 8.3-11.0 HG LEU 55 - HG3 GLU 64 far 0 89 0 - 8.5-12.1 HB3 LYS 31 - HG3 GLU 28 far 0 92 0 - 8.7-12.2 HG LEU 84 - HG2 GLU 94 far 0 76 0 - 8.8-12.1 HB VAL 50 - HG3 GLU 28 far 0 92 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2326 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 96 96 - 100 HG2 GLU 94 + HG2 GLU 94 OK 89 89 - 100 Peak 2327 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 97 97 - 100 HG2 GLU 94 + HG2 GLU 94 OK 90 90 - 100 Reference assignment not found: HG3 GLU 28 - HG2 GLU 28 Peak 2328 from cnoeabs.peaks (8.50, 2.23, 36.06 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 28 + HG3 GLU 28 OK 100 100 100 100 3.7-4.0 886=100, 884/3.0=63...(11) H GLU 28 + HG2 GLU 28 OK 99 100 100 99 2.5-4.3 885/1.8=75, 884/3.0=63...(11) H LYS 31 - HG3 GLU 28 far 0 100 0 - 5.9-10.4 H LYS 31 - HG2 GLU 28 far 0 100 0 - 7.2-9.4 H LEU 84 - HG3 GLU 64 far 0 99 0 - 9.3-12.7 H LEU 84 - HG2 GLU 94 far 0 94 0 - 10.0-13.1 Violated in 18 structures by 0.10 A. Peak 2329 from cnoeabs.peaks (4.16, 2.23, 36.06 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: HA GLU 28 + HG2 GLU 28 OK 100 100 100 100 2.2-3.7 2306/3.0=53, 4.0=51...(21) * HA GLU 28 + HG3 GLU 28 OK 99 100 100 99 2.7-3.9 2306/3.0=53, 4.0=51...(19) HA ILE 63 - HG3 GLU 64 far 4 80 5 - 3.8-6.3 HB2 SER 113 - HG2 GLU 94 far 0 93 0 - 6.4-10.3 HA PHE 83 - HG3 GLU 64 far 0 95 0 - 8.5-11.4 HA SER 78 - HG3 GLU 64 far 0 95 0 - 8.5-12.7 HA ARG 92 - HG2 GLU 94 far 0 55 0 - 8.6-9.8 HA GLU 56 - HG3 GLU 64 far 0 94 0 - 9.7-12.4 HA PRO 37 - HG2 GLU 28 far 0 92 0 - 9.9-15.1 Violated in 2 structures by 0.01 A. Peak 2330 from cnoeabs.peaks (1.90, 2.23, 36.06 ppm; 2.57 A): 2 out of 14 assignments used, quality = 0.99: * HB2 GLU 28 + HG3 GLU 28 OK 93 100 100 93 2.2-3.0 3.0=62, 883/886=32...(13) HB2 GLU 28 + HG2 GLU 28 OK 91 100 100 91 2.6-3.0 3.0=62, 2315/1.8=26...(13) HB2 LEU 21 - HG2 GLU 28 far 0 78 0 - 7.4-10.1 HB2 LEU 84 - HG2 GLU 94 far 0 94 0 - 7.8-11.4 HB ILE 22 - HG2 GLU 28 far 0 100 0 - 8.0-8.9 HB ILE 22 - HG3 GLU 28 far 0 100 0 - 8.1-10.1 HB VAL 50 - HG2 GLU 28 far 0 85 0 - 8.2-12.0 HB3 LYS 31 - HG2 GLU 28 far 0 85 0 - 8.3-11.0 HB2 LEU 21 - HG3 GLU 28 far 0 78 0 - 8.5-10.4 HG LEU 55 - HG3 GLU 64 far 0 80 0 - 8.5-12.1 HB3 LYS 31 - HG3 GLU 28 far 0 85 0 - 8.7-12.2 HG LEU 84 - HG2 GLU 94 far 0 81 0 - 8.8-12.1 HB2 ARG 81 - HG3 GLU 64 far 0 98 0 - 9.3-13.3 HB VAL 50 - HG3 GLU 28 far 0 85 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.87, 2.23, 36.06 ppm; 2.72 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLU 28 + HG3 GLU 28 OK 96 100 100 96 2.3-3.0 3.0=74, 884/886=36...(12) HB3 GLU 28 + HG2 GLU 28 OK 95 100 100 95 2.6-3.0 3.0=74, 1.8/2314=29...(12) HG12 ILE 22 - HG2 GLU 28 far 0 80 0 - 6.7-8.7 HB3 LYS 109 - HG2 GLU 94 far 0 93 0 - 7.0-9.8 HG12 ILE 22 - HG3 GLU 28 far 0 81 0 - 7.2-9.6 HB VAL 50 - HG2 GLU 28 far 0 92 0 - 8.2-12.0 HB3 LYS 31 - HG2 GLU 28 far 0 92 0 - 8.3-11.0 HG LEU 55 - HG3 GLU 64 far 0 91 0 - 8.5-12.1 HB3 LYS 31 - HG3 GLU 28 far 0 92 0 - 8.7-12.2 HG LEU 84 - HG2 GLU 94 far 0 77 0 - 8.8-12.1 HB VAL 50 - HG3 GLU 28 far 0 92 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 97 97 - 100 HG2 GLU 94 + HG2 GLU 94 OK 90 90 - 100 Reference assignment not found: HG2 GLU 28 - HG3 GLU 28 Peak 2333 from cnoeabs.peaks (2.23, 2.23, 36.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 28 + HG3 GLU 28 OK 100 100 - 100 HG2 GLU 28 + HG2 GLU 28 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 98 98 - 100 HG2 GLU 94 + HG2 GLU 94 OK 92 92 - 100 Peak 2334 from cnoeabs.peaks (8.61, 4.43, 56.13 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * H SER 29 + HA SER 29 OK 100 100 100 100 2.9-2.9 2.9=100 H VAL 18 - HA SER 29 far 0 71 0 - 9.0-9.6 H ILE 34 - HA SER 29 far 0 73 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (4.43, 4.43, 56.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 29 + HA SER 29 OK 100 100 - 100 Peak 2336 from cnoeabs.peaks (3.81, 4.43, 56.13 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 29 + HA SER 29 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 SER 29 + HA SER 29 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2337 from cnoeabs.peaks (3.81, 4.43, 56.13 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 29 + HA SER 29 OK 100 100 100 100 2.3-2.9 3.0=100 * HB3 SER 29 + HA SER 29 OK 100 100 100 100 2.7-2.9 3.0=100 HA THR 19 - HA SER 29 far 0 57 0 - 5.1-6.5 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (8.61, 3.81, 63.22 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.95: H SER 29 + HB3 SER 29 OK 93 100 100 93 2.6-2.9 889=75, 106/6579=39...(7) * H SER 29 + HB2 SER 29 OK 32 100 40 80 3.3-3.9 890/1.8=52, 3.9=39...(6) H ILE 34 - HB2 SER 29 far 0 73 0 - 9.5-12.4 H VAL 18 - HB2 SER 29 far 0 71 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2339 from cnoeabs.peaks (4.43, 3.81, 63.22 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 29 + HB2 SER 29 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 29 + HB3 SER 29 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 32 - HB2 SER 29 far 0 97 0 - 7.9-10.3 HA LYS 32 - HB3 SER 29 far 0 97 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 Peak 2341 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 Reference assignment not found: HB3 SER 29 - HB2 SER 29 Peak 2342 from cnoeabs.peaks (8.61, 3.81, 63.22 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.95: * H SER 29 + HB3 SER 29 OK 93 100 100 93 2.6-2.9 890=75, 106/6579=39...(7) H SER 29 + HB2 SER 29 OK 32 100 40 80 3.3-3.9 890/1.8=52, 3.9=39...(6) H ILE 34 - HB2 SER 29 far 0 73 0 - 9.5-12.4 H VAL 18 - HB2 SER 29 far 0 71 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (4.43, 3.81, 63.22 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: HA SER 29 + HB2 SER 29 OK 100 100 100 100 2.3-2.9 3.0=100 * HA SER 29 + HB3 SER 29 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 32 - HB2 SER 29 far 0 97 0 - 7.9-10.3 HA LYS 32 - HB3 SER 29 far 0 97 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 Reference assignment not found: HB2 SER 29 - HB3 SER 29 Peak 2345 from cnoeabs.peaks (3.81, 3.81, 63.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 29 + HB3 SER 29 OK 100 100 - 100 HB2 SER 29 + HB2 SER 29 OK 100 100 - 100 Peak 2346 from cnoeabs.peaks (4.50, 3.77, 50.49 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 30 + HD2 PRO 30 OK 100 100 100 100 3.6-4.1 3.6=100 HB THR 23 - HD2 PRO 30 far 0 95 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (2.13, 3.77, 50.49 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 30 + HD2 PRO 30 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 GLU 15 - HD2 PRO 30 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (1.95, 3.77, 50.49 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HD2 PRO 30 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 LEU 21 - HD2 PRO 30 far 0 81 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 2349 from cnoeabs.peaks (1.61, 3.77, 50.49 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HD2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 31 - HD2 PRO 30 far 0 99 0 - 7.2-10.2 HD2 LYS 31 - HD2 PRO 30 far 0 99 0 - 7.5-10.9 HB3 LYS 32 - HD2 PRO 30 far 0 68 0 - 7.8-10.1 HD3 LYS 32 - HD2 PRO 30 far 0 100 0 - 8.8-11.7 HD2 LYS 32 - HD2 PRO 30 far 0 100 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (1.76, 3.77, 50.49 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 30 + HD2 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 32 - HD2 PRO 30 far 0 76 0 - 7.2-9.7 HB2 PRO 37 - HD2 PRO 30 far 0 76 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (3.77, 3.77, 50.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HD2 PRO 30 OK 100 100 - 100 Peak 2352 from cnoeabs.peaks (3.69, 3.77, 50.49 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 30 + HD2 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 20 - HD2 PRO 30 far 0 92 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (2.13, 3.69, 50.49 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 30 + HD3 PRO 30 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 GLU 15 - HD3 PRO 30 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (1.95, 3.69, 50.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HD3 PRO 30 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 LEU 21 - HD3 PRO 30 far 0 81 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (1.61, 3.69, 50.49 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HD3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 31 - HD3 PRO 30 far 0 99 0 - 7.3-10.6 HD2 LYS 31 - HD3 PRO 30 far 0 99 0 - 7.8-10.8 HB3 LYS 32 - HD3 PRO 30 far 0 68 0 - 8.2-10.0 HD3 LYS 32 - HD3 PRO 30 far 0 100 0 - 8.8-11.6 HD2 LYS 32 - HD3 PRO 30 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2357 from cnoeabs.peaks (1.76, 3.69, 50.49 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 30 + HD3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 32 - HD3 PRO 30 far 0 76 0 - 7.0-9.8 HB2 PRO 37 - HD3 PRO 30 far 0 76 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (3.77, 3.69, 50.49 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HD3 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (3.69, 3.69, 50.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HD3 PRO 30 OK 100 100 - 100 Peak 2360 from cnoeabs.peaks (4.50, 4.50, 62.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 30 + HA PRO 30 OK 100 100 - 100 Peak 2361 from cnoeabs.peaks (2.13, 4.50, 62.52 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 30 + HA PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2362 from cnoeabs.peaks (1.95, 4.50, 62.52 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 30 + HA PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (1.61, 4.50, 62.52 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HA PRO 30 OK 100 100 100 100 3.9-4.0 3.8=100 HD3 LYS 32 - HA PRO 30 far 0 100 0 - 6.0-9.3 HD2 LYS 31 - HA PRO 30 far 0 99 0 - 6.1-7.9 HD3 LYS 31 - HA PRO 30 far 0 99 0 - 6.1-7.4 HD2 LYS 32 - HA PRO 30 far 0 100 0 - 6.4-9.3 HB3 LYS 32 - HA PRO 30 far 0 68 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 2364 from cnoeabs.peaks (1.76, 4.50, 62.52 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.94: * HG3 PRO 30 + HA PRO 30 OK 94 100 100 94 3.9-4.0 3.8=91, 115/111=32, 5705/6581=10 HB2 LYS 32 - HA PRO 30 far 0 76 0 - 5.2-8.0 HB2 PRO 37 - HA PRO 30 far 0 76 0 - 9.6-12.1 Violated in 20 structures by 0.28 A. Peak 2365 from cnoeabs.peaks (3.77, 4.50, 62.52 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HA PRO 30 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (4.50, 2.13, 31.87 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 30 + HB2 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (2.13, 2.13, 31.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 30 + HB2 PRO 30 OK 100 100 - 100 Peak 2369 from cnoeabs.peaks (1.95, 2.13, 31.87 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 30 + HB2 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 21 - HB2 PRO 30 far 0 81 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (1.61, 2.13, 31.87 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 30 + HB2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LYS 32 - HB2 PRO 30 far 0 68 0 - 5.0-7.3 HD3 LYS 32 - HB2 PRO 30 far 0 100 0 - 6.3-9.1 HD2 LYS 32 - HB2 PRO 30 far 0 100 0 - 6.8-9.1 HD2 LYS 31 - HB2 PRO 30 far 0 99 0 - 7.3-9.6 HD3 LYS 31 - HB2 PRO 30 far 0 99 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (1.76, 2.13, 31.87 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 30 + HB2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LYS 32 - HB2 PRO 30 far 8 76 10 - 3.8-7.5 HB2 PRO 37 - HB2 PRO 30 far 0 76 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 2372 from cnoeabs.peaks (3.77, 2.13, 31.87 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 30 + HB2 PRO 30 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2373 from cnoeabs.peaks (3.69, 2.13, 31.87 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HB2 PRO 30 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (4.50, 1.95, 31.87 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 30 + HB3 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 71 + HB2 ARG 71 OK 31 31 100 100 2.3-3.0 3.0=100 HA PRO 70 - HB2 ARG 71 far 0 31 0 - 4.4-6.1 HA LEU 91 - HB3 LYS 119 far 0 87 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (2.13, 1.95, 31.87 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 30 + HB3 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 69 - HB2 ARG 71 far 0 35 0 - 6.5-9.5 HB VAL 115 - HB3 LYS 119 far 0 88 0 - 6.5-7.8 HB3 GLU 15 - HB3 PRO 30 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (1.95, 1.95, 31.87 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 30 + HB3 PRO 30 OK 100 100 - 100 HB3 LYS 119 + HB3 LYS 119 OK 87 87 - 100 HB2 ARG 71 + HB2 ARG 71 OK 22 22 - 100 Peak 2377 from cnoeabs.peaks (1.61, 1.95, 31.87 ppm; 3.43 A): 3 out of 10 assignments used, quality = 1.00: * HG2 PRO 30 + HB3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 LYS 119 + HB3 LYS 119 OK 75 75 100 100 3.2-3.7 3.7=80, 5254/2.9=30...(36) HD2 LYS 119 + HB3 LYS 119 OK 73 73 100 100 2.3-3.9 3.7=80, 5254/2.9=30...(36) HB3 LYS 32 - HB3 PRO 30 far 0 68 0 - 4.5-6.9 HD3 LYS 32 - HB3 PRO 30 far 0 100 0 - 4.9-8.9 HD2 LYS 32 - HB3 PRO 30 far 0 100 0 - 5.6-8.9 HD3 LYS 31 - HB3 PRO 30 far 0 99 0 - 7.2-9.3 HD2 LYS 31 - HB3 PRO 30 far 0 99 0 - 7.3-9.4 HG LEU 126 - HB3 LYS 119 far 0 71 0 - 9.4-10.5 HB2 LEU 126 - HB3 LYS 119 far 0 82 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (1.76, 1.95, 31.87 ppm; 3.08 A): 3 out of 10 assignments used, quality = 1.00: * HG3 PRO 30 + HB3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 ARG 71 + HB2 ARG 71 OK 39 39 100 100 2.4-3.0 3.0=100 HG2 ARG 71 + HB2 ARG 71 OK 29 29 100 100 2.3-3.0 3.0=100 HB2 LYS 32 - HB3 PRO 30 far 8 76 10 - 3.5-7.6 HB2 GLU 75 - HB2 ARG 71 far 0 36 0 - 5.7-6.6 HB2 PRO 37 - HB3 PRO 30 far 0 76 0 - 7.8-10.6 HG LEU 117 - HB3 LYS 119 far 0 88 0 - 8.6-9.2 HB2 LEU 117 - HB3 LYS 119 far 0 83 0 - 8.7-9.0 HB3 LYS 46 - HB2 ARG 71 far 0 36 0 - 9.4-16.1 HB2 LEU 91 - HB3 LYS 119 far 0 47 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (3.77, 1.95, 31.87 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 30 + HB3 PRO 30 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 SER 72 - HB2 ARG 71 poor 7 37 60 29 4.1-6.1 3.9/336=29 HB2 SER 74 - HB2 ARG 71 far 0 33 0 - 7.2-11.5 HA GLU 73 - HB2 ARG 71 far 0 25 0 - 7.5-8.7 HB3 SER 74 - HB2 ARG 71 far 0 34 0 - 7.6-11.9 HB3 SER 13 - HB3 LYS 119 far 0 88 0 - 9.5-12.7 HB3 SER 35 - HB3 PRO 30 far 0 99 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2380 from cnoeabs.peaks (3.69, 1.95, 31.87 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 30 + HB3 PRO 30 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2381 from cnoeabs.peaks (4.50, 1.61, 26.76 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 30 + HG2 PRO 30 OK 100 100 100 100 3.9-4.0 3.8=100 HA LEU 101 - HB3 GLN 42 poor 10 42 25 - 3.7-7.2 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (2.13, 1.61, 26.76 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 15 - HG2 PRO 30 far 0 100 0 - 8.7-10.3 HG12 ILE 80 - HB3 GLN 42 far 0 24 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (1.95, 1.61, 26.76 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 45 - HB3 GLN 42 far 0 27 0 - 5.3-8.1 HB2 GLU 38 - HB3 GLN 42 far 0 44 0 - 6.0-8.0 HG LEU 58 - HG LEU 126 far 0 60 0 - 7.3-10.2 HB2 LEU 21 - HG2 PRO 30 far 0 81 0 - 8.9-10.7 HB3 LYS 119 - HG LEU 126 far 0 71 0 - 9.4-10.5 HB2 LYS 109 - HB3 GLN 42 far 0 42 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (1.61, 1.61, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 30 + HG2 PRO 30 OK 100 100 - 100 HG LEU 126 + HG LEU 126 OK 56 56 - 100 HB3 GLN 42 + HB3 GLN 42 OK 28 28 - 100 Peak 2385 from cnoeabs.peaks (1.76, 1.61, 26.76 ppm; 2.66 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 30 + HG2 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 42 + HB3 GLN 42 OK 41 45 100 91 2.2-3.0 3.0=69, 2844/3.0=26...(11) HB2 LEU 45 - HB3 GLN 42 far 0 42 0 - 4.3-5.5 HB2 LYS 32 - HG2 PRO 30 far 0 76 0 - 5.0-8.1 HB3 LYS 46 - HB3 GLN 42 far 0 40 0 - 5.3-8.0 HB2 PRO 37 - HG2 PRO 30 far 0 76 0 - 6.9-10.2 HB2 PRO 37 - HB3 GLN 42 far 0 28 0 - 8.1-9.9 HG LEU 117 - HG LEU 126 far 0 71 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (3.77, 1.61, 26.76 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 38 - HB3 GLN 42 far 0 43 0 - 5.0-6.9 HB3 SER 35 - HG2 PRO 30 far 0 99 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (3.69, 1.61, 26.76 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 30 + HG2 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 104 - HB3 GLN 42 far 3 27 10 - 4.0-6.8 Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (4.50, 1.76, 26.76 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.94: * HA PRO 30 + HG3 PRO 30 OK 79 100 100 79 3.9-4.0 2364=70, 111/115=25, 6581/903=5 HA ARG 71 + HG3 ARG 71 OK 51 57 90 100 2.2-4.2 4.0=59, 3844/3.0=38...(31) HA ARG 71 + HG2 ARG 71 OK 40 43 95 100 3.1-4.2 4.0=59, 3844/3.0=38...(31) HA PRO 70 - HG2 ARG 71 poor 11 43 70 37 3.4-5.8 3.5/1110=18, 335/4.7=11...(4) HA PRO 70 - HG3 ARG 71 far 3 57 5 - 3.3-5.8 HA LEU 91 - HG LEU 117 far 0 69 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2389 from cnoeabs.peaks (2.13, 1.76, 26.76 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 69 - HG2 ARG 71 far 5 49 10 - 4.5-8.9 HG2 GLU 69 - HG3 ARG 71 far 0 65 0 - 4.8-9.0 HB3 GLU 15 - HG3 PRO 30 far 0 100 0 - 8.1-10.9 HB VAL 115 - HG LEU 117 far 0 69 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (1.95, 1.76, 26.76 ppm; 2.75 A): 3 out of 9 assignments used, quality = 1.00: * HB3 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 ARG 71 + HG3 ARG 71 OK 41 43 100 97 2.4-3.0 3.0=81, 3849/1.8=17...(25) HB2 ARG 71 + HG2 ARG 71 OK 30 31 100 97 2.3-3.0 3.0=81, 3851/1.8=16...(25) HG LEU 58 - HG LEU 117 far 0 58 0 - 4.1-5.0 HB3 GLU 69 - HG2 ARG 71 far 0 55 0 - 4.6-8.1 HB3 GLU 69 - HG3 ARG 71 far 0 72 0 - 5.3-7.9 HB2 LEU 21 - HG3 PRO 30 far 0 81 0 - 7.8-11.4 HB3 LYS 119 - HG LEU 117 far 0 69 0 - 8.6-9.2 HB2 LEU 21 - HG LEU 117 far 0 49 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (1.61, 1.76, 26.76 ppm; 2.76 A): 1 out of 13 assignments used, quality = 1.00: * HG2 PRO 30 + HG3 PRO 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 32 - HG3 PRO 30 far 0 68 0 - 6.1-8.6 HB2 LEU 59 - HG LEU 117 far 0 63 0 - 6.7-8.7 HD3 LYS 32 - HG3 PRO 30 far 0 100 0 - 7.4-10.3 HD3 LYS 119 - HG LEU 117 far 0 57 0 - 7.8-10.9 HD2 LYS 32 - HG3 PRO 30 far 0 100 0 - 7.9-10.4 HG LEU 126 - HG LEU 117 far 0 54 0 - 8.3-10.7 HD3 LYS 31 - HG3 PRO 30 far 0 99 0 - 8.4-10.7 HD2 LYS 31 - HG3 PRO 30 far 0 99 0 - 8.8-10.8 HB3 LEU 126 - HG LEU 117 far 0 64 0 - 8.9-12.2 HD2 LYS 119 - HG LEU 117 far 0 55 0 - 9.1-10.5 HB2 LEU 126 - HG LEU 117 far 0 63 0 - 9.5-11.9 HG12 ILE 63 - HG LEU 117 far 0 63 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (1.76, 1.76, 26.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 30 + HG3 PRO 30 OK 100 100 - 100 HG3 ARG 71 + HG3 ARG 71 OK 71 71 - 100 HG LEU 117 + HG LEU 117 OK 69 69 - 100 HG2 ARG 71 + HG2 ARG 71 OK 40 40 - 100 Peak 2393 from cnoeabs.peaks (3.77, 1.76, 26.76 ppm; 3.63 A): 1 out of 12 assignments used, quality = 1.00: * HD2 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 SER 72 - HG2 ARG 71 far 5 51 10 - 3.2-6.8 HB2 SER 72 - HG3 ARG 71 far 3 68 5 - 4.4-7.2 HA LEU 54 - HG LEU 117 far 0 52 0 - 6.2-7.0 HB2 SER 74 - HG2 ARG 71 far 0 45 0 - 6.7-12.4 HA CYS 87 - HG LEU 117 far 0 65 0 - 6.7-7.7 HA GLU 73 - HG2 ARG 71 far 0 36 0 - 7.3-10.3 HB3 SER 74 - HG2 ARG 71 far 0 46 0 - 7.7-12.0 HB2 SER 74 - HG3 ARG 71 far 0 60 0 - 7.9-12.5 HB3 SER 74 - HG3 ARG 71 far 0 62 0 - 8.2-13.1 HA GLU 73 - HG3 ARG 71 far 0 48 0 - 8.8-10.3 HB3 SER 35 - HG3 PRO 30 far 0 99 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (3.69, 1.76, 26.76 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 30 + HG3 PRO 30 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 TRP 20 - HG LEU 117 far 0 58 0 - 7.9-8.7 HB2 TRP 20 - HG3 PRO 30 far 0 92 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2395 from cnoeabs.peaks (8.49, 4.08, 56.62 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HA LYS 31 OK 100 100 100 100 2.3-2.9 2.9=100 H GLY 2 - HA LYS 31 far 0 98 0 - 8.3-32.3 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (4.08, 4.08, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HA LYS 31 OK 100 100 - 100 Peak 2397 from cnoeabs.peaks (1.73, 4.08, 56.62 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (1.88, 4.08, 56.62 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.4-2.6 3.0=100 HB ILE 22 - HA LYS 31 far 0 73 0 - 8.3-11.5 HB2 GLU 28 - HA LYS 31 far 0 85 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (1.37, 4.08, 56.62 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * HG2 LYS 31 + HA LYS 31 OK 99 100 100 99 2.3-3.4 2426=79, 1.8/2400=65...(16) Violated in 2 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.46, 4.08, 56.62 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.2-3.6 2436=93, 1.8/2399=78...(15) Violated in 2 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (1.62, 4.08, 56.62 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.94: HD3 LYS 31 + HA LYS 31 OK 84 100 85 99 3.6-4.7 3.0/2399=58, 3.0/2400=54...(21) * HD2 LYS 31 + HA LYS 31 OK 59 100 60 99 3.7-4.7 3.0/2399=58, 3.0/2400=54...(21) HG2 PRO 30 - HA LYS 31 far 15 99 15 - 4.2-6.6 HB3 LYS 32 - HA LYS 31 far 0 87 0 - 6.2-6.5 HD2 LYS 32 - HA LYS 31 far 0 97 0 - 6.3-7.9 HD3 LYS 32 - HA LYS 31 far 0 97 0 - 6.4-7.6 HB ILE 34 - HA LYS 31 far 0 68 0 - 8.7-10.8 Violated in 12 structures by 0.05 A. Peak 2402 from cnoeabs.peaks (1.62, 4.08, 56.62 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.94: * HD3 LYS 31 + HA LYS 31 OK 84 100 85 99 3.6-4.7 3.0/2399=58, 3.0/2400=54...(21) HD2 LYS 31 + HA LYS 31 OK 59 100 60 99 3.7-4.7 3.0/2399=58, 3.0/2400=54...(21) HG2 PRO 30 - HA LYS 31 far 15 99 15 - 4.2-6.6 HB3 LYS 32 - HA LYS 31 far 0 87 0 - 6.2-6.5 HD2 LYS 32 - HA LYS 31 far 0 97 0 - 6.3-7.9 HD3 LYS 32 - HA LYS 31 far 0 97 0 - 6.4-7.6 HB ILE 34 - HA LYS 31 far 0 68 0 - 8.7-10.8 Violated in 12 structures by 0.05 A. Peak 2405 from cnoeabs.peaks (8.49, 1.73, 31.56 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.4-3.6 4.0=100 H LEU 77 - HB3 ARG 71 far 0 94 0 - 9.3-11.4 H GLY 2 - HB2 LYS 31 far 0 98 0 - 9.9-34.8 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (4.08, 1.73, 31.56 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (1.73, 1.73, 31.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 HB3 ARG 71 + HB3 ARG 71 OK 99 99 - 100 Peak 2408 from cnoeabs.peaks (1.88, 1.73, 31.56 ppm; 2.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 28 - HB2 LYS 31 far 0 85 0 - 8.2-9.7 HB3 GLU 73 - HB3 ARG 71 far 0 67 0 - 8.3-11.4 HG3 PRO 68 - HB3 ARG 71 far 0 91 0 - 9.3-11.5 HB3 GLU 28 - HB2 LYS 31 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (1.37, 1.73, 31.56 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2410 from cnoeabs.peaks (1.46, 1.73, 31.56 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 75 - HB3 ARG 71 far 0 94 0 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (1.62, 1.73, 31.56 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.8-4.0 3.4=100 HD3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.1-4.0 3.4=100 HD2 LYS 32 - HB2 LYS 31 poor 19 97 20 - 4.0-6.7 HD3 LYS 32 - HB2 LYS 31 poor 19 97 20 - 4.4-6.5 HB3 LYS 32 - HB2 LYS 31 far 0 87 0 - 5.3-6.0 HG2 PRO 30 - HB2 LYS 31 far 0 99 0 - 5.5-7.3 HB ILE 34 - HB2 LYS 31 far 0 68 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (1.62, 1.73, 31.56 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.8-4.0 3.4=100 * HD3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.1-4.0 3.4=100 HD2 LYS 32 - HB2 LYS 31 poor 19 97 20 - 4.0-6.7 HD3 LYS 32 - HB2 LYS 31 poor 19 97 20 - 4.4-6.5 HB3 LYS 32 - HB2 LYS 31 far 0 87 0 - 5.3-6.0 HG2 PRO 30 - HB2 LYS 31 far 0 99 0 - 5.5-7.3 HB ILE 34 - HB2 LYS 31 far 0 68 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (2.97, 1.73, 31.56 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.4-5.2 4.6=100 * HE3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.5-5.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (8.49, 1.88, 31.56 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.6-4.1 4.0=100 H GLY 2 - HB3 LYS 31 far 0 98 0 - 8.3-34.1 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (4.08, 1.88, 31.56 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (1.73, 1.88, 31.56 ppm; 2.55 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (1.88, 1.88, 31.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 Peak 2419 from cnoeabs.peaks (1.37, 1.88, 31.56 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (1.46, 1.88, 31.56 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (1.62, 1.88, 31.56 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 * HD2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HD2 LYS 32 - HB3 LYS 31 far 0 97 0 - 4.6-7.9 HD3 LYS 32 - HB3 LYS 31 far 0 97 0 - 5.0-8.0 HB3 LYS 32 - HB3 LYS 31 far 0 87 0 - 5.9-7.2 HG2 PRO 30 - HB3 LYS 31 far 0 99 0 - 6.1-8.2 HB ILE 34 - HB3 LYS 31 far 0 68 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (1.62, 1.88, 31.56 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HD2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HD2 LYS 32 - HB3 LYS 31 far 0 97 0 - 4.6-7.9 HD3 LYS 32 - HB3 LYS 31 far 0 97 0 - 5.0-8.0 HB3 LYS 32 - HB3 LYS 31 far 0 87 0 - 5.9-7.2 HG2 PRO 30 - HB3 LYS 31 far 0 99 0 - 6.1-8.2 HB ILE 34 - HB3 LYS 31 far 0 68 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (2.97, 1.88, 31.56 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.6-4.6 4.6=100 HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.8-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (8.49, 1.37, 24.75 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HG2 LYS 31 OK 100 100 100 100 3.0-4.6 4.7=100 H GLY 2 - HG2 LYS 31 far 0 98 0 - 8.8-34.3 H GLU 28 - HG2 LYS 31 far 0 100 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (4.08, 1.37, 24.75 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.4 2399=100, 2400/1.8=74...(16) Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (1.73, 1.37, 24.75 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (1.88, 1.37, 24.75 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.7-2.9 2.9=100 HB2 GLU 28 - HG2 LYS 31 far 0 85 0 - 6.9-11.1 HB ILE 22 - HG2 LYS 31 far 0 73 0 - 8.3-14.2 HB3 GLU 28 - HG2 LYS 31 far 0 92 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (1.37, 1.37, 24.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 Peak 2430 from cnoeabs.peaks (1.46, 1.37, 24.75 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 2431 from cnoeabs.peaks (1.62, 1.37, 24.75 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 30 - HG2 LYS 31 far 0 99 0 - 5.4-8.3 HD3 LYS 32 - HG2 LYS 31 far 0 97 0 - 5.7-9.0 HD2 LYS 32 - HG2 LYS 31 far 0 97 0 - 6.2-9.2 HB3 LYS 32 - HG2 LYS 31 far 0 87 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (1.62, 1.37, 24.75 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 30 - HG2 LYS 31 far 0 99 0 - 5.4-8.3 HD3 LYS 32 - HG2 LYS 31 far 0 97 0 - 5.7-9.0 HD2 LYS 32 - HG2 LYS 31 far 0 97 0 - 6.2-9.2 HB3 LYS 32 - HG2 LYS 31 far 0 87 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 2433 from cnoeabs.peaks (2.97, 1.37, 24.75 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-4.2 3.8=100 * HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (2.97, 1.37, 24.75 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-4.2 3.8=100 HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (8.49, 1.46, 24.75 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 31 + HG3 LYS 31 OK 100 100 100 100 3.0-4.5 896=100, 895/1.8=85...(15) H GLU 28 - HG3 LYS 31 far 0 100 0 - 9.3-14.4 H GLY 2 - HG3 LYS 31 far 0 98 0 - 9.4-35.7 H TYR 102 - HG2 LYS 109 far 0 55 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (4.08, 1.46, 24.75 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-3.6 2400=100, 2399/1.8=81...(15) HA VAL 120 - HG2 LYS 119 far 0 92 0 - 6.3-6.5 HA SER 112 - HG2 LYS 119 far 0 62 0 - 7.7-9.6 HA SER 112 - HG2 LYS 109 far 0 45 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (1.73, 1.46, 24.75 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (1.88, 1.46, 24.75 ppm; 3.26 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LYS 119 + HG2 LYS 119 OK 92 92 100 100 2.5-3.0 2.9=100 HB3 LYS 109 + HG2 LYS 109 OK 53 53 100 100 2.4-3.0 2.9=100 HB2 GLU 28 - HG3 LYS 31 far 0 85 0 - 6.4-11.4 HB3 GLU 28 - HG3 LYS 31 far 0 92 0 - 8.1-13.0 HB ILE 22 - HG3 LYS 31 far 0 73 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (1.37, 1.46, 24.75 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 121 - HG2 LYS 119 far 0 90 0 - 6.0-7.4 HB VAL 110 - HG2 LYS 109 far 0 46 0 - 6.5-7.6 HB2 LEU 111 - HG2 LYS 109 far 0 53 0 - 7.2-8.6 HB3 LEU 93 - HG2 LYS 119 far 0 84 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (1.46, 1.46, 24.75 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 HG2 LYS 119 + HG2 LYS 119 OK 91 91 - 100 HG2 LYS 109 + HG2 LYS 109 OK 57 57 - 100 Peak 2441 from cnoeabs.peaks (1.62, 1.46, 24.75 ppm; 2.86 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=91, 1.8/2450=32...(18) * HD2 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.2-3.0 3.0=91, 1.8/2450=32...(18) HD3 LYS 119 + HG2 LYS 119 OK 61 62 100 99 2.3-3.0 3.0=89, 1.8/5244=35...(30) HD2 LYS 119 + HG2 LYS 119 OK 59 59 100 99 2.4-3.0 3.0=89, 1.8/5254=35...(30) HD3 LYS 32 - HG3 LYS 31 far 0 97 0 - 4.1-8.8 HD2 LYS 32 - HG3 LYS 31 far 0 97 0 - 5.3-8.9 HB3 LYS 32 - HG3 LYS 31 far 0 87 0 - 5.3-8.0 HG2 PRO 30 - HG3 LYS 31 far 0 99 0 - 5.7-8.2 HB2 LEU 126 - HG2 LYS 119 far 0 73 0 - 9.7-11.7 HG LEU 126 - HG2 LYS 119 far 0 57 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (1.62, 1.46, 24.75 ppm; 2.86 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.5-3.0 3.0=91, 1.8/2450=32...(18) HD2 LYS 31 + HG3 LYS 31 OK 98 100 100 98 2.2-3.0 3.0=91, 1.8/2450=32...(18) HD3 LYS 119 + HG2 LYS 119 OK 61 62 100 99 2.3-3.0 3.0=89, 1.8/5244=35...(30) HD2 LYS 119 + HG2 LYS 119 OK 59 59 100 99 2.4-3.0 3.0=89, 1.8/5254=35...(30) HD3 LYS 32 - HG3 LYS 31 far 0 97 0 - 4.1-8.8 HD2 LYS 32 - HG3 LYS 31 far 0 97 0 - 5.3-8.9 HB3 LYS 32 - HG3 LYS 31 far 0 87 0 - 5.3-8.0 HG2 PRO 30 - HG3 LYS 31 far 0 99 0 - 5.7-8.2 HB2 LEU 126 - HG2 LYS 119 far 0 73 0 - 9.7-11.7 HG LEU 126 - HG2 LYS 119 far 0 57 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (2.97, 1.46, 24.75 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-4.2 3.8=100 HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.3-3.7 3.8=100 HA VAL 110 - HG2 LYS 109 far 0 64 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (2.97, 1.46, 24.75 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-4.2 3.8=100 * HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.3-3.7 3.8=100 HA VAL 110 - HG2 LYS 109 far 0 64 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (8.49, 1.62, 28.48 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: H LYS 31 + HD3 LYS 31 OK 100 100 100 100 4.6-5.7 893/3.4=82, 896/3.0=81...(18) * H LYS 31 + HD2 LYS 31 OK 90 100 90 100 4.6-6.1 893/3.4=82, 896/3.0=81...(18) H GLY 2 - HD3 LYS 31 far 0 98 0 - 8.6-35.7 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (4.08, 1.62, 28.48 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.6-4.7 2399/3.0=72, 2400/3.0=68...(21) * HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.7-4.7 2399/3.0=72, 2400/3.0=68...(21) Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (1.73, 1.62, 28.48 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.8-4.0 3.4=100 HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.1-4.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (1.88, 1.62, 28.48 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 * HB3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HB2 GLU 28 - HD3 LYS 31 far 0 85 0 - 8.1-10.5 HB2 GLU 28 - HD2 LYS 31 far 0 85 0 - 8.2-11.7 HB3 GLU 28 - HD3 LYS 31 far 0 92 0 - 9.5-12.0 HB ILE 22 - HD3 LYS 31 far 0 73 0 - 9.9-14.8 HB3 GLU 28 - HD2 LYS 31 far 0 92 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (1.37, 1.62, 28.48 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (1.46, 1.62, 28.48 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=98, 2441/1.8=21...(20) * HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=98, 2441/1.8=21...(20) Violated in 0 structures by 0.00 A. Peak 2451 from cnoeabs.peaks (1.62, 1.62, 28.48 ppm; diagonal): 2 out of 2 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 Peak 2452 from cnoeabs.peaks (1.62, 1.62, 28.48 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HD3 LYS 31 - HD2 LYS 31 Peak 2453 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (8.49, 1.62, 28.48 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 31 + HD3 LYS 31 OK 100 100 100 100 4.6-5.7 893/3.4=82, 896/3.0=81...(18) H LYS 31 + HD2 LYS 31 OK 90 100 90 100 4.6-6.1 893/3.4=82, 896/3.0=81...(18) H GLY 2 - HD3 LYS 31 far 0 98 0 - 8.6-35.7 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (4.08, 1.62, 28.48 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.6-4.7 2399/3.0=72, 2400/3.0=68...(21) HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.7-4.7 2399/3.0=72, 2400/3.0=68...(21) Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (1.73, 1.62, 28.48 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.8-4.0 3.4=100 * HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.1-4.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (1.88, 1.62, 28.48 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HB3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.0-3.5 3.4=100 HB2 GLU 28 - HD3 LYS 31 far 0 85 0 - 8.1-10.5 HB2 GLU 28 - HD2 LYS 31 far 0 85 0 - 8.2-11.7 HB3 GLU 28 - HD3 LYS 31 far 0 92 0 - 9.5-12.0 HB ILE 22 - HD3 LYS 31 far 0 73 0 - 9.9-14.8 HB3 GLU 28 - HD2 LYS 31 far 0 92 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (1.37, 1.62, 28.48 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2460 from cnoeabs.peaks (1.46, 1.62, 28.48 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=98, 2441/1.8=21...(20) HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=98, 2441/1.8=21...(20) Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (1.62, 1.62, 28.48 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HD2 LYS 31 - HD3 LYS 31 Peak 2462 from cnoeabs.peaks (1.62, 1.62, 28.48 ppm; diagonal): 2 out of 2 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 Peak 2463 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (2.97, 1.62, 28.48 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 * HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (4.08, 2.97, 42.01 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 4.0-5.8 2399/3.8=81, 2400/3.8=78...(19) HA LYS 31 + HE3 LYS 31 OK 80 100 80 100 3.7-6.0 2399/3.8=81, 2400/3.8=78...(19) Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (1.73, 2.97, 42.01 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.4-5.2 4.6=98, 1.8/2478=45...(30) HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.5-5.0 4.6=98, 1.8/2478=45...(30) Violated in 0 structures by 0.00 A. Peak 2468 from cnoeabs.peaks (1.88, 2.97, 42.01 ppm; 4.10 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.8-4.6 4.6=69, 2.9/2470=37...(30) HB3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.6-4.6 4.6=69, 2.9/2470=37...(30) HB2 GLU 28 - HE2 LYS 31 far 0 85 0 - 6.1-11.2 HB2 GLU 28 - HE3 LYS 31 far 0 85 0 - 7.1-12.5 HB3 GLU 28 - HE2 LYS 31 far 0 92 0 - 7.9-12.8 HB3 GLU 28 - HE3 LYS 31 far 0 92 0 - 8.5-14.1 HB ILE 22 - HE3 LYS 31 far 0 73 0 - 9.7-16.3 HB ILE 22 - HE2 LYS 31 far 0 73 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 2469 from cnoeabs.peaks (1.37, 2.97, 42.01 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.2-3.8 3.8=78, 1.8/2470=37...(24) HG2 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.2-4.2 3.8=78, 1.8/2470=37...(24) Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (1.46, 2.97, 42.01 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.1-4.2 3.8=74, 1.8/2469=35...(18) HG3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.3-3.7 3.8=74, 1.8/2469=35...(18) Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2480=17...(21) * HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2470=17...(21) HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2470=17...(21) HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.0 HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.9-11.1 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 6.2-11.3 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 6.3-11.1 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 6.9-10.8 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.0-10.8 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.7-10.4 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2480=17...(21) HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2470=17...(21) HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2470=17...(21) HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.0 HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.9-11.1 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 6.2-11.3 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 6.3-11.1 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 6.9-10.8 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.0-10.8 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.7-10.4 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Peak 2474 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HE3 LYS 31 - HE2 LYS 31 Peak 2475 from cnoeabs.peaks (8.49, 2.97, 42.01 ppm; 5.55 A): 2 out of 6 assignments used, quality = 0.94: * H LYS 31 + HE3 LYS 31 OK 75 100 75 100 5.0-6.9 896/3.8=81, 895/3.8=79...(14) H LYS 31 + HE2 LYS 31 OK 75 100 75 100 5.2-6.9 896/3.8=81, 895/3.8=79...(14) H GLY 2 - HE3 LYS 31 far 0 98 0 - 9.0-37.2 H GLY 2 - HE2 LYS 31 far 0 98 0 - 9.3-37.7 H GLU 28 - HE2 LYS 31 far 0 100 0 - 9.4-14.3 H GLU 28 - HE3 LYS 31 far 0 100 0 - 9.7-15.6 Violated in 1 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (1.73, 2.97, 42.01 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.4-5.2 4.6=98, 1.8/2478=45...(30) * HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.5-5.0 4.6=98, 1.8/2478=45...(30) Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (1.88, 2.97, 42.01 ppm; 4.10 A): 2 out of 8 assignments used, quality = 1.00: HB3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.8-4.6 4.6=69, 2.9/2470=37...(30) * HB3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.6-4.6 4.6=69, 2.9/2470=37...(30) HB2 GLU 28 - HE2 LYS 31 far 0 85 0 - 6.1-11.2 HB2 GLU 28 - HE3 LYS 31 far 0 85 0 - 7.1-12.5 HB3 GLU 28 - HE2 LYS 31 far 0 92 0 - 7.9-12.8 HB3 GLU 28 - HE3 LYS 31 far 0 92 0 - 8.5-14.1 HB ILE 22 - HE3 LYS 31 far 0 73 0 - 9.7-16.3 HB ILE 22 - HE2 LYS 31 far 0 73 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (1.37, 2.97, 42.01 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.2-3.8 3.8=78, 1.8/2470=37...(24) * HG2 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.2-4.2 3.8=78, 1.8/2470=37...(24) Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (1.46, 2.97, 42.01 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.1-4.2 3.8=74, 1.8/2469=35...(18) * HG3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.3-3.7 3.8=74, 1.8/2469=35...(18) Violated in 0 structures by 0.00 A. Peak 2481 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2480=17...(21) HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2470=17...(21) * HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2470=17...(21) HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.0 HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.9-11.1 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 6.2-11.3 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 6.3-11.1 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 6.9-10.8 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.0-10.8 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.7-10.4 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (1.62, 2.97, 42.01 ppm; 2.72 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2480=17...(21) HD2 LYS 31 + HE2 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2470=17...(21) HD2 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.3-3.0 3.0=75, 3.0/2470=17...(21) * HD3 LYS 31 + HE3 LYS 31 OK 94 100 100 94 2.5-3.0 3.0=75, 3.0/2480=17...(21) HD3 LYS 32 - HE3 LYS 31 far 0 97 0 - 4.7-11.0 HD3 LYS 32 - HE2 LYS 31 far 0 97 0 - 4.9-11.1 HD2 LYS 32 - HE3 LYS 31 far 0 97 0 - 6.2-11.3 HD2 LYS 32 - HE2 LYS 31 far 0 97 0 - 6.3-11.1 HB3 LYS 32 - HE2 LYS 31 far 0 87 0 - 6.9-10.8 HB3 LYS 32 - HE3 LYS 31 far 0 87 0 - 7.0-10.8 HG2 PRO 30 - HE2 LYS 31 far 0 99 0 - 7.7-10.4 HG2 PRO 30 - HE3 LYS 31 far 0 99 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HE2 LYS 31 - HE3 LYS 31 Peak 2484 from cnoeabs.peaks (2.97, 2.97, 42.01 ppm; diagonal): 2 out of 2 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 Peak 2485 from cnoeabs.peaks (7.41, 4.42, 54.38 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HA LYS 32 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (4.42, 4.42, 54.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 32 + HA LYS 32 OK 100 100 - 100 Peak 2487 from cnoeabs.peaks (1.79, 4.42, 54.38 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HA LYS 32 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 30 - HA LYS 32 far 0 76 0 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (1.64, 4.42, 54.38 ppm; 3.10 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HA LYS 32 OK 100 100 100 100 2.4-2.9 3.0=100 HD3 LYS 32 + HA LYS 32 OK 26 60 45 96 2.7-5.0 2.9/2490=39, 5.0=23...(27) HD2 LYS 32 - HA LYS 32 far 9 60 15 - 3.6-5.2 HG2 PRO 30 - HA LYS 32 far 0 68 0 - 4.9-6.7 HD2 LYS 31 - HA LYS 32 far 0 87 0 - 6.6-7.7 HD3 LYS 31 - HA LYS 32 far 0 87 0 - 6.6-8.3 HB ILE 34 - HA LYS 32 far 0 99 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 2489 from cnoeabs.peaks (1.22, 4.42, 54.38 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HA LYS 32 OK 100 100 100 100 2.3-3.9 3.8=100 QG2 VAL 18 - HA LYS 32 far 0 97 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (1.26, 4.42, 54.38 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HA LYS 32 OK 100 100 100 100 2.2-3.6 3.8=95, 906/2.9=59...(22) QG2 THR 19 - HA LYS 32 far 0 100 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (1.61, 4.42, 54.38 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.84: HB3 LYS 32 + HA LYS 32 OK 60 60 100 100 2.4-2.9 3.0=100 HD3 LYS 32 + HA LYS 32 OK 59 100 60 99 2.7-5.0 2.9/2490=47, 5.0=30...(29) ! HD2 LYS 32 - HA LYS 32 poor 20 100 20 99 3.6-5.2 2.9/2490=47, 5.0=30...(29) HG2 PRO 30 - HA LYS 32 far 0 100 0 - 4.9-6.7 HD2 LYS 31 - HA LYS 32 far 0 97 0 - 6.6-7.7 HD3 LYS 31 - HA LYS 32 far 0 97 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (1.61, 4.42, 54.38 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.84: HB3 LYS 32 + HA LYS 32 OK 60 60 100 100 2.4-2.9 3.0=100 * HD3 LYS 32 + HA LYS 32 OK 59 100 60 99 2.7-5.0 2.9/2490=47, 5.0=30...(29) HD2 LYS 32 - HA LYS 32 poor 20 100 20 99 3.6-5.2 2.9/2490=47, 5.0=30...(29) HG2 PRO 30 - HA LYS 32 far 0 100 0 - 4.9-6.7 HD2 LYS 31 - HA LYS 32 far 0 97 0 - 6.6-7.7 HD3 LYS 31 - HA LYS 32 far 0 97 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 2495 from cnoeabs.peaks (7.41, 1.79, 34.15 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.5-3.9 4.0=94, 2505/1.8=79...(17) Violated in 0 structures by 0.00 A. Peak 2496 from cnoeabs.peaks (4.42, 1.79, 34.15 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 29 - HB2 LYS 32 far 0 97 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (1.79, 1.79, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 32 + HB2 LYS 32 OK 100 100 - 100 Peak 2498 from cnoeabs.peaks (1.64, 1.79, 34.15 ppm; 2.41 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HB2 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 32 + HB2 LYS 32 OK 32 60 75 72 2.5-4.2 3.5=33, 3.0/2557=8...(23) HD3 LYS 32 + HB2 LYS 32 OK 27 60 65 69 2.3-3.9 3.5=33, 3.0/2557=8...(21) HG2 PRO 30 - HB2 LYS 32 far 0 68 0 - 5.0-8.1 HB ILE 34 - HB2 LYS 32 far 0 99 0 - 5.5-9.5 HD2 LYS 31 - HB2 LYS 32 far 0 87 0 - 6.2-8.3 HD3 LYS 31 - HB2 LYS 32 far 0 87 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2499 from cnoeabs.peaks (1.22, 1.79, 34.15 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 VAL 18 - HB2 LYS 32 far 0 97 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (1.26, 1.79, 34.15 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HB2 LYS 32 OK 100 100 100 100 2.2-2.8 3.0=100 QG2 THR 19 - HB2 LYS 32 far 0 100 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (1.61, 1.79, 34.15 ppm; 2.79 A): 3 out of 6 assignments used, quality = 0.98: HD3 LYS 32 + HB2 LYS 32 OK 83 100 95 87 2.3-3.9 3.5=51, 2491/3.0=15...(23) * HD2 LYS 32 + HB2 LYS 32 OK 75 100 85 89 2.5-4.2 3.5=51, 3.0/2557=12...(26) HB3 LYS 32 + HB2 LYS 32 OK 60 60 100 100 1.8-1.8 1.8=100 HG2 PRO 30 - HB2 LYS 32 far 0 100 0 - 5.0-8.1 HD2 LYS 31 - HB2 LYS 32 far 0 97 0 - 6.2-8.3 HD3 LYS 31 - HB2 LYS 32 far 0 97 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (1.61, 1.79, 34.15 ppm; 2.79 A): 3 out of 6 assignments used, quality = 0.98: * HD3 LYS 32 + HB2 LYS 32 OK 83 100 95 87 2.3-3.9 3.5=51, 2491/3.0=15...(23) HD2 LYS 32 + HB2 LYS 32 OK 75 100 85 89 2.5-4.2 3.5=51, 3.0/2557=12...(26) HB3 LYS 32 + HB2 LYS 32 OK 60 60 100 100 1.8-1.8 1.8=100 HG2 PRO 30 - HB2 LYS 32 far 0 100 0 - 5.0-8.1 HD2 LYS 31 - HB2 LYS 32 far 0 97 0 - 6.2-8.3 HD3 LYS 31 - HB2 LYS 32 far 0 97 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (7.41, 1.64, 34.15 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HB3 LYS 32 OK 100 100 100 100 3.4-3.9 4.0=82, 2495/1.8=69...(14) Violated in 13 structures by 0.04 A. Peak 2506 from cnoeabs.peaks (4.42, 1.64, 34.15 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HB3 LYS 32 OK 100 100 100 100 2.4-2.9 3.0=100 HA SER 29 - HB3 LYS 32 far 0 97 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (1.79, 1.64, 34.15 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HB3 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 30 - HB3 LYS 32 far 0 76 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (1.64, 1.64, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 32 + HB3 LYS 32 OK 100 100 - 100 Peak 2509 from cnoeabs.peaks (1.22, 1.64, 34.15 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HB3 LYS 32 OK 100 100 100 100 2.3-2.8 3.0=100 QG2 VAL 18 - HB3 LYS 32 far 0 97 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.26, 1.64, 34.15 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HB3 LYS 32 OK 100 100 100 100 2.8-3.0 3.0=100 QG2 THR 19 - HB3 LYS 32 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.61, 1.64, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB3 LYS 32 + HB3 LYS 32 OK 60 60 - 100 Reference assignment not found: HD2 LYS 32 - HB3 LYS 32 Peak 2512 from cnoeabs.peaks (1.61, 1.64, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB3 LYS 32 + HB3 LYS 32 OK 60 60 - 100 Reference assignment not found: HD3 LYS 32 - HB3 LYS 32 Peak 2515 from cnoeabs.peaks (7.41, 1.22, 23.65 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.6-3.8 905=100, 906/1.8=95...(15) Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (4.42, 1.22, 23.65 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.3-3.9 3.8=100 HA SER 29 - HG2 LYS 32 far 0 97 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 2517 from cnoeabs.peaks (1.79, 1.22, 23.65 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 30 - HG2 LYS 32 far 0 76 0 - 5.2-9.1 HB2 PRO 37 - HG2 LYS 32 far 0 100 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (1.64, 1.22, 23.65 ppm; 3.23 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.3-2.8 3.0=100 HD2 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.2-3.0 2.9=100 HD3 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.5-3.0 2.9=100 HG2 PRO 30 - HG2 LYS 32 far 0 68 0 - 4.4-8.3 HD2 LYS 31 - HG2 LYS 32 far 0 87 0 - 5.8-9.4 HD3 LYS 31 - HG2 LYS 32 far 0 87 0 - 5.9-9.2 HB ILE 34 - HG2 LYS 32 far 0 99 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.22, 1.22, 23.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 32 + HG2 LYS 32 OK 100 100 - 100 Peak 2520 from cnoeabs.peaks (1.26, 1.22, 23.65 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 19 - HG2 LYS 32 far 0 100 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (1.61, 1.22, 23.65 ppm; 3.28 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.3-2.8 3.0=100 HG2 PRO 30 - HG2 LYS 32 far 0 100 0 - 4.4-8.3 HD2 LYS 31 - HG2 LYS 32 far 0 97 0 - 5.8-9.4 HD3 LYS 31 - HG2 LYS 32 far 0 97 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2522 from cnoeabs.peaks (1.61, 1.22, 23.65 ppm; 3.28 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 * HD3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 32 + HG2 LYS 32 OK 60 60 100 100 2.3-2.8 3.0=100 HG2 PRO 30 - HG2 LYS 32 far 0 100 0 - 4.4-8.3 HD2 LYS 31 - HG2 LYS 32 far 0 97 0 - 5.8-9.4 HD3 LYS 31 - HG2 LYS 32 far 0 97 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2523 from cnoeabs.peaks (2.92, 1.22, 23.65 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.0-3.7 3.8=100 HE3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-4.1 3.8=100 HB2 PHE 40 - HG2 LYS 32 far 0 65 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (2.92, 1.22, 23.65 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.2-4.1 3.8=100 HE2 LYS 32 + HG2 LYS 32 OK 100 100 100 100 2.0-3.7 3.8=100 HB2 PHE 40 - HG2 LYS 32 far 0 63 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 2525 from cnoeabs.peaks (7.41, 1.26, 23.65 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-3.8 906=100, 905/1.8=91...(16) Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (4.42, 1.26, 23.65 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-3.6 3.8=100 HA SER 29 - HG3 LYS 32 far 0 97 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 2527 from cnoeabs.peaks (1.79, 1.26, 23.65 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 PRO 30 - HG3 LYS 32 far 0 76 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (1.64, 1.26, 23.65 ppm; 3.18 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.2-3.0 2.9=100 HD2 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.2-3.0 2.9=100 HD2 LYS 31 - HG3 LYS 32 far 0 87 0 - 5.0-8.3 HG2 PRO 30 - HG3 LYS 32 far 0 68 0 - 5.1-8.2 HD3 LYS 31 - HG3 LYS 32 far 0 87 0 - 5.3-7.9 HB ILE 34 - HG3 LYS 32 far 0 99 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (1.22, 1.26, 23.65 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 18 - HG3 LYS 32 far 0 97 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (1.26, 1.26, 23.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 32 + HG3 LYS 32 OK 100 100 - 100 Peak 2531 from cnoeabs.peaks (1.61, 1.26, 23.65 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: HD3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 * HD2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.8-3.0 3.0=100 HD2 LYS 31 - HG3 LYS 32 far 0 97 0 - 5.0-8.3 HG2 PRO 30 - HG3 LYS 32 far 0 100 0 - 5.1-8.2 HD3 LYS 31 - HG3 LYS 32 far 0 97 0 - 5.3-7.9 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (1.61, 1.26, 23.65 ppm; 3.24 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 32 + HG3 LYS 32 OK 60 60 100 100 2.8-3.0 3.0=100 HD2 LYS 31 - HG3 LYS 32 far 0 97 0 - 5.0-8.3 HG2 PRO 30 - HG3 LYS 32 far 0 100 0 - 5.1-8.2 HD3 LYS 31 - HG3 LYS 32 far 0 97 0 - 5.3-7.9 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (2.92, 1.26, 23.65 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.3-4.2 3.8=100 HE3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.4-4.2 3.8=100 HB2 PHE 40 - HG3 LYS 32 far 0 65 0 - 8.1-12.8 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (2.92, 1.26, 23.65 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.4-4.2 3.8=100 HE2 LYS 32 + HG3 LYS 32 OK 100 100 100 100 2.3-4.2 3.8=100 HB2 PHE 40 - HG3 LYS 32 far 0 63 0 - 8.1-12.8 Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (7.41, 1.61, 28.93 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: H LYS 32 + HD3 LYS 32 OK 100 100 100 100 3.6-5.4 906/2.9=84, 905/2.9=83...(14) * H LYS 32 + HD2 LYS 32 OK 100 100 100 100 4.7-5.6 906/2.9=84, 905/2.9=83...(15) Violated in 8 structures by 0.02 A. Peak 2536 from cnoeabs.peaks (4.42, 1.61, 28.93 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.7-5.0 2490/2.9=70, 5.0=59...(29) * HA LYS 32 + HD2 LYS 32 OK 95 100 95 100 3.6-5.2 2490/2.9=70, 5.0=59...(29) HA SER 113 - HD3 LYS 119 far 0 81 0 - 7.4-10.8 HA SER 113 - HD2 LYS 119 far 0 80 0 - 8.7-10.2 HA THR 121 - HD3 LYS 119 far 0 86 0 - 9.5-10.8 HA THR 121 - HD2 LYS 119 far 0 85 0 - 9.6-10.7 Violated in 6 structures by 0.01 A. Peak 2537 from cnoeabs.peaks (1.79, 1.61, 28.93 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: HB2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.3-3.9 3.5=100 * HB2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.5-4.2 3.5=100 HB2 LEU 117 - HD3 LYS 119 far 0 86 0 - 7.4-10.4 HG3 PRO 30 - HD3 LYS 32 far 0 76 0 - 7.4-10.3 HG LEU 117 - HD3 LYS 119 far 0 65 0 - 7.8-10.9 HG3 PRO 30 - HD2 LYS 32 far 0 76 0 - 7.9-10.4 HB2 LEU 117 - HD2 LYS 119 far 0 85 0 - 9.0-9.9 HG LEU 117 - HD2 LYS 119 far 0 63 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (1.64, 1.61, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: HD3 LYS 32 + HD3 LYS 32 OK 60 60 - 100 HD2 LYS 32 + HD2 LYS 32 OK 60 60 - 100 Reference assignment not found: HB3 LYS 32 - HD2 LYS 32 Peak 2539 from cnoeabs.peaks (1.22, 1.61, 28.93 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 111 - HD3 LYS 119 far 0 94 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (1.26, 1.61, 28.93 ppm; 2.99 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 116 - HD3 LYS 119 far 0 91 0 - 3.9-5.7 QG2 THR 116 - HD2 LYS 119 far 0 89 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 * HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Peak 2542 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Reference assignment not found: HD3 LYS 32 - HD2 LYS 32 Peak 2543 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 * HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HB2 PHE 40 - HD3 LYS 32 far 0 65 0 - 9.6-13.5 HB2 PHE 40 - HD2 LYS 32 far 0 65 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2544 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HB2 PHE 40 - HD3 LYS 32 far 0 63 0 - 9.6-13.5 HB2 PHE 40 - HD2 LYS 32 far 0 63 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2545 from cnoeabs.peaks (7.41, 1.61, 28.93 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 32 + HD3 LYS 32 OK 100 100 100 100 3.6-5.4 906/2.9=84, 905/2.9=83...(14) H LYS 32 + HD2 LYS 32 OK 100 100 100 100 4.7-5.6 906/2.9=84, 905/2.9=83...(15) Violated in 8 structures by 0.02 A. Peak 2546 from cnoeabs.peaks (4.42, 1.61, 28.93 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.7-5.0 2490/2.9=70, 5.0=59...(29) HA LYS 32 + HD2 LYS 32 OK 95 100 95 100 3.6-5.2 2490/2.9=70, 5.0=59...(29) HA SER 113 - HD3 LYS 119 far 0 81 0 - 7.4-10.8 HA SER 113 - HD2 LYS 119 far 0 80 0 - 8.7-10.2 HA THR 121 - HD3 LYS 119 far 0 86 0 - 9.5-10.8 HA THR 121 - HD2 LYS 119 far 0 85 0 - 9.6-10.7 Violated in 6 structures by 0.01 A. Peak 2547 from cnoeabs.peaks (1.79, 1.61, 28.93 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.3-3.9 3.5=100 HB2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.5-4.2 3.5=100 HB2 LEU 117 - HD3 LYS 119 far 0 86 0 - 7.4-10.4 HG3 PRO 30 - HD3 LYS 32 far 0 76 0 - 7.4-10.3 HG LEU 117 - HD3 LYS 119 far 0 65 0 - 7.8-10.9 HG3 PRO 30 - HD2 LYS 32 far 0 76 0 - 7.9-10.4 HB2 LEU 117 - HD2 LYS 119 far 0 85 0 - 9.0-9.9 HG LEU 117 - HD2 LYS 119 far 0 63 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (1.64, 1.61, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.84: HD3 LYS 32 + HD3 LYS 32 OK 60 60 - 100 HD2 LYS 32 + HD2 LYS 32 OK 60 60 - 100 Reference assignment not found: HB3 LYS 32 - HD3 LYS 32 Peak 2549 from cnoeabs.peaks (1.22, 1.61, 28.93 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 111 - HD3 LYS 119 far 0 94 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (1.26, 1.61, 28.93 ppm; 2.99 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 32 + HD3 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 32 + HD2 LYS 32 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 116 - HD3 LYS 119 far 0 91 0 - 3.9-5.7 QG2 THR 116 - HD2 LYS 119 far 0 89 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Reference assignment not found: HD2 LYS 32 - HD3 LYS 32 Peak 2552 from cnoeabs.peaks (1.61, 1.61, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 32 + HD3 LYS 32 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 86 86 - 100 HD2 LYS 119 + HD2 LYS 119 OK 83 83 - 100 Peak 2553 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HB2 PHE 40 - HD3 LYS 32 far 0 65 0 - 9.6-13.5 HB2 PHE 40 - HD2 LYS 32 far 0 65 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (2.92, 1.61, 28.93 ppm; 2.98 A): 4 out of 6 assignments used, quality = 1.00: HE3 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 * HE3 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HE2 LYS 32 + HD3 LYS 32 OK 99 100 100 99 2.2-3.0 3.0=99 HE2 LYS 32 + HD2 LYS 32 OK 99 100 100 99 2.3-3.0 3.0=99 HB2 PHE 40 - HD3 LYS 32 far 0 63 0 - 9.6-13.5 HB2 PHE 40 - HD2 LYS 32 far 0 63 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2557 from cnoeabs.peaks (1.79, 2.92, 41.77 ppm; 4.27 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 32 + HE2 LYS 32 OK 100 100 100 100 3.2-5.1 4.7=77, 3.0/2560=39...(26) HB2 LYS 32 + HE3 LYS 32 OK 100 100 100 100 3.9-5.0 4.7=77, 3.0/2560=39...(26) HG3 PRO 30 - HE2 LYS 32 far 0 76 0 - 6.7-12.1 HG3 PRO 30 - HE3 LYS 32 far 0 76 0 - 6.8-11.5 HB2 PRO 37 - HE3 LYS 32 far 0 100 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 2558 from cnoeabs.peaks (1.64, 2.92, 41.77 ppm; 2.81 A): 6 out of 14 assignments used, quality = 0.98: HD3 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2560=18...(19) HD3 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.3-3.0 3.0=83, 2.9/2560=18...(19) HD2 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.3-3.0 3.0=83, 2.9/2560=18...(18) HD2 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2560=18...(18) * HB3 LYS 32 + HE2 LYS 32 OK 27 100 30 89 2.1-4.8 4.7=22, 3.0/2560=18...(24) HB3 LYS 32 + HE3 LYS 32 OK 22 100 25 89 3.0-4.9 4.7=22, 3.0/2560=18...(24) HD2 LYS 31 - HE3 LYS 32 far 0 87 0 - 5.7-10.4 HD3 LYS 31 - HE2 LYS 32 far 0 87 0 - 5.7-10.1 HD2 LYS 31 - HE2 LYS 32 far 0 87 0 - 5.7-10.4 HD3 LYS 31 - HE3 LYS 32 far 0 87 0 - 6.2-10.7 HG2 PRO 30 - HE2 LYS 32 far 0 68 0 - 6.3-11.5 HG2 PRO 30 - HE3 LYS 32 far 0 68 0 - 6.4-11.0 HB ILE 34 - HE2 LYS 32 far 0 99 0 - 7.5-12.3 HB ILE 34 - HE3 LYS 32 far 0 99 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (1.22, 2.92, 41.77 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.0-3.7 3.8=74, 1.8/2560=36...(24) HG2 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.2-4.1 3.8=74, 1.8/2560=36...(24) QG2 VAL 18 - HE2 LYS 32 far 0 97 0 - 9.2-14.1 QG2 VAL 18 - HE3 LYS 32 far 0 97 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (1.26, 2.92, 41.77 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.3-4.2 3.8=72, 1.8/2559=35...(25) HG3 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.4-4.2 3.8=72, 1.8/2559=35...(25) Violated in 1 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(20) HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2560=19...(20) * HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2560=19...(20) HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(20) HB3 LYS 32 - HE2 LYS 32 poor 18 60 30 - 2.1-4.8 HB3 LYS 32 - HE3 LYS 32 poor 15 60 25 - 3.0-4.9 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.1 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE3 LYS 32 far 0 97 0 - 6.2-10.7 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 6.3-11.5 HG2 PRO 30 - HE3 LYS 32 far 0 100 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 2562 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(20) HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2560=19...(20) HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2560=19...(20) HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2560=19...(20) HB3 LYS 32 - HE2 LYS 32 poor 18 60 30 - 2.1-4.8 HB3 LYS 32 - HE3 LYS 32 poor 15 60 25 - 3.0-4.9 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.1 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE3 LYS 32 far 0 97 0 - 6.2-10.7 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 6.3-11.5 HG2 PRO 30 - HE3 LYS 32 far 0 100 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 Peak 2564 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 Reference assignment not found: HE3 LYS 32 - HE2 LYS 32 Peak 2567 from cnoeabs.peaks (1.79, 2.92, 41.77 ppm; 4.27 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 32 + HE2 LYS 32 OK 100 100 100 100 3.2-5.1 4.7=77, 3.0/2570=39...(26) * HB2 LYS 32 + HE3 LYS 32 OK 100 100 100 100 3.9-5.0 4.7=77, 3.0/2570=39...(26) HG3 PRO 30 - HE2 LYS 32 far 0 76 0 - 6.7-12.1 HG3 PRO 30 - HE3 LYS 32 far 0 76 0 - 6.8-11.5 HB2 PRO 37 - HE3 LYS 32 far 0 100 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (1.64, 2.92, 41.77 ppm; 2.81 A): 6 out of 14 assignments used, quality = 0.98: HD3 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.3-3.0 3.0=83, 2.9/2570=18...(19) HD3 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2570=18...(19) HD2 LYS 32 + HE3 LYS 32 OK 58 60 100 97 2.2-3.0 3.0=83, 2.9/2570=18...(18) HD2 LYS 32 + HE2 LYS 32 OK 58 60 100 97 2.3-3.0 3.0=83, 2.9/2570=18...(18) HB3 LYS 32 + HE2 LYS 32 OK 27 100 30 89 2.1-4.8 4.7=22, 3.0/2570=18...(24) * HB3 LYS 32 + HE3 LYS 32 OK 22 100 25 89 3.0-4.9 4.7=22, 3.0/2570=18...(24) HD2 LYS 31 - HE3 LYS 32 far 0 87 0 - 5.7-10.4 HD3 LYS 31 - HE2 LYS 32 far 0 87 0 - 5.7-10.1 HD2 LYS 31 - HE2 LYS 32 far 0 87 0 - 5.7-10.4 HD3 LYS 31 - HE3 LYS 32 far 0 87 0 - 6.2-10.7 HG2 PRO 30 - HE2 LYS 32 far 0 68 0 - 6.3-11.5 HG2 PRO 30 - HE3 LYS 32 far 0 68 0 - 6.4-11.0 HB ILE 34 - HE2 LYS 32 far 0 99 0 - 7.5-12.3 HB ILE 34 - HE3 LYS 32 far 0 99 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (1.22, 2.92, 41.77 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.0-3.7 3.8=74, 1.8/2570=36...(24) * HG2 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.2-4.1 3.8=74, 1.8/2570=36...(24) QG2 VAL 18 - HE2 LYS 32 far 0 97 0 - 9.2-14.1 QG2 VAL 18 - HE3 LYS 32 far 0 97 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (1.26, 2.92, 41.77 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 32 + HE2 LYS 32 OK 99 100 100 99 2.3-4.2 3.8=72, 1.8/2569=35...(25) * HG3 LYS 32 + HE3 LYS 32 OK 99 100 100 99 2.4-4.2 3.8=72, 1.8/2569=35...(25) Violated in 1 structures by 0.00 A. Peak 2571 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2570=19...(20) HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(20) * HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(20) HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2570=19...(20) HB3 LYS 32 - HE2 LYS 32 poor 18 60 30 - 2.1-4.8 HB3 LYS 32 - HE3 LYS 32 poor 15 60 25 - 3.0-4.9 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.1 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE3 LYS 32 far 0 97 0 - 6.2-10.7 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 6.3-11.5 HG2 PRO 30 - HE3 LYS 32 far 0 100 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (1.61, 2.92, 41.77 ppm; 2.86 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2570=19...(20) HD3 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(20) HD2 LYS 32 + HE3 LYS 32 OK 98 100 100 98 2.2-3.0 3.0=87, 2.9/2570=19...(20) HD2 LYS 32 + HE2 LYS 32 OK 98 100 100 98 2.3-3.0 3.0=87, 2.9/2570=19...(20) HB3 LYS 32 - HE2 LYS 32 poor 18 60 30 - 2.1-4.8 HB3 LYS 32 - HE3 LYS 32 poor 15 60 25 - 3.0-4.9 HD2 LYS 31 - HE3 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.1 HD2 LYS 31 - HE2 LYS 32 far 0 97 0 - 5.7-10.4 HD3 LYS 31 - HE3 LYS 32 far 0 97 0 - 6.2-10.7 HG2 PRO 30 - HE2 LYS 32 far 0 100 0 - 6.3-11.5 HG2 PRO 30 - HE3 LYS 32 far 0 100 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 Reference assignment not found: HE2 LYS 32 - HE3 LYS 32 Peak 2574 from cnoeabs.peaks (2.92, 2.92, 41.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 32 + HE3 LYS 32 OK 100 100 - 100 HE2 LYS 32 + HE2 LYS 32 OK 100 100 - 100 Peak 2575 from cnoeabs.peaks (8.10, 3.86, 63.00 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H THR 33 + HA THR 33 OK 100 100 100 100 2.8-2.9 2.9=100 H THR 33 - HB2 SER 35 far 0 95 0 - 6.7-9.5 H GLY 39 - HB2 SER 35 far 0 94 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (3.86, 3.86, 63.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA THR 33 + HA THR 33 OK 100 100 - 100 HB2 SER 35 + HB2 SER 35 OK 94 94 - 100 HB2 SER 13 + HB2 SER 13 OK 90 90 - 100 Peak 2577 from cnoeabs.peaks (3.86, 3.86, 63.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA THR 33 + HA THR 33 OK 100 100 - 100 HB2 SER 35 + HB2 SER 35 OK 94 94 - 100 HB2 SER 13 + HB2 SER 13 OK 91 91 - 100 Reference assignment not found: HB THR 33 - HA THR 33 Peak 2578 from cnoeabs.peaks (1.05, 3.86, 63.00 ppm; 2.95 A): 2 out of 5 assignments used, quality = 0.98: * QG2 THR 33 + HA THR 33 OK 95 100 100 95 2.8-3.2 3.2=78, 5537/5535=41...(10) HG13 ILE 34 + HA THR 33 OK 50 97 85 61 3.1-4.5 2615/5535=33...(5) QG2 THR 33 - HB2 SER 35 far 9 95 10 - 3.1-5.5 HG13 ILE 34 - HB2 SER 35 far 0 89 0 - 6.2-8.5 QG1 VAL 120 - HB2 SER 13 far 0 72 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (8.10, 3.86, 69.24 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.97: * H THR 33 + HB THR 33 OK 97 100 100 97 2.2-2.6 914/2.1=52, 913=49...(10) Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (3.86, 3.86, 69.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB THR 33 + HB THR 33 OK 100 100 - 100 Reference assignment not found: HA THR 33 - HB THR 33 Peak 2581 from cnoeabs.peaks (3.86, 3.86, 69.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 33 + HB THR 33 OK 100 100 - 100 Peak 2582 from cnoeabs.peaks (1.05, 3.86, 69.24 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + HB THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 34 - HB THR 33 far 0 97 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 2583 from cnoeabs.peaks (8.10, 1.05, 21.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H THR 33 + QG2 THR 33 OK 100 100 100 100 2.2-3.4 914=100, 2579/2.1=84...(6) H GLY 39 - QG2 THR 33 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2584 from cnoeabs.peaks (3.86, 1.05, 21.50 ppm; 2.60 A): 2 out of 5 assignments used, quality = 1.00: HB THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 * HA THR 33 + QG2 THR 33 OK 84 100 100 84 2.8-3.2 3.2=54, 5535/5537=31...(9) HB2 SER 35 - QG2 THR 33 far 5 100 5 - 3.1-5.5 HA GLU 15 - QG2 THR 33 far 0 97 0 - 6.2-9.7 HA THR 19 - QG2 THR 33 far 0 87 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (3.86, 1.05, 21.50 ppm; 2.60 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 33 + QG2 THR 33 OK 84 100 100 84 2.8-3.2 3.2=54, 5535/5537=31...(9) HB2 SER 35 - QG2 THR 33 far 5 100 5 - 3.1-5.5 HA GLU 15 - QG2 THR 33 far 0 96 0 - 6.2-9.7 HA THR 19 - QG2 THR 33 far 0 85 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.05, 1.05, 21.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 33 + QG2 THR 33 OK 100 100 - 100 Peak 2587 from cnoeabs.peaks (8.59, 3.90, 60.00 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 34 + HA ILE 34 OK 100 100 100 100 2.3-2.9 3.0=100 H VAL 18 - HA ILE 34 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (3.90, 3.90, 60.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 34 + HA ILE 34 OK 100 100 - 100 Peak 2589 from cnoeabs.peaks (1.65, 3.90, 60.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 34 + HA ILE 34 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 32 - HA ILE 34 far 15 99 15 - 4.1-6.5 Violated in 0 structures by 0.00 A. Peak 2590 from cnoeabs.peaks (0.50, 3.90, 60.00 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: * QG2 ILE 34 + HA ILE 34 OK 99 100 100 99 2.2-2.4 3.2=99 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (0.55, 3.90, 60.00 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HA ILE 34 OK 100 100 100 100 2.6-2.7 2609=76, 2605/2590=64...(16) Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (1.06, 3.90, 60.00 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + HA ILE 34 OK 100 100 100 100 2.7-3.3 2616=84, 1.8/2591=77...(16) QG2 THR 33 + HA ILE 34 OK 86 97 100 89 3.2-3.9 5537/3.0=61, ~5536=34...(7) Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (0.18, 3.90, 60.00 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HA ILE 34 OK 100 100 100 100 3.8-3.9 2623=86, 2.1/2591=73...(17) Violated in 20 structures by 0.08 A. Peak 2594 from cnoeabs.peaks (8.59, 1.65, 37.64 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 34 + HB ILE 34 OK 100 100 100 100 2.8-3.5 917=100, 918/2.1=55...(14) H VAL 18 - HB ILE 34 far 0 100 0 - 6.6-9.0 Violated in 3 structures by 0.03 A. Peak 2595 from cnoeabs.peaks (3.90, 1.65, 37.64 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 34 + HB ILE 34 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (1.65, 1.65, 37.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 34 + HB ILE 34 OK 100 100 - 100 Peak 2597 from cnoeabs.peaks (0.50, 1.65, 37.64 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + HB ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2598 from cnoeabs.peaks (0.55, 1.65, 37.64 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HB ILE 34 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (1.06, 1.65, 37.64 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + HB ILE 34 OK 100 100 100 100 2.4-2.6 2.9=100 QG2 THR 33 - HB ILE 34 far 14 97 15 - 3.9-5.1 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (0.18, 1.65, 37.64 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HB ILE 34 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (8.59, 0.50, 17.36 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + QG2 ILE 34 OK 100 100 100 100 3.9-4.0 918=100, 917/2.1=85...(12) H VAL 18 - QG2 ILE 34 far 0 100 0 - 5.8-7.3 H SER 29 - QG2 ILE 34 far 0 73 0 - 9.4-10.3 Violated in 20 structures by 0.09 A. Peak 2602 from cnoeabs.peaks (3.90, 0.50, 17.36 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.2-2.4 3.2=100 HA2 GLY 2 - QG2 ILE 34 far 0 100 0 - 8.2-25.1 HA ALA 43 - QG2 ILE 34 far 0 89 0 - 9.2-10.4 HA3 GLY 2 - QG2 ILE 34 far 0 100 0 - 9.4-24.7 Violated in 0 structures by 0.00 A. Peak 2603 from cnoeabs.peaks (1.65, 0.50, 17.36 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 32 - QG2 ILE 34 far 0 99 0 - 5.6-7.7 HB3 LEU 41 - QG2 ILE 34 far 0 98 0 - 6.4-7.9 HB3 GLN 42 - QG2 ILE 34 far 0 97 0 - 8.0-10.1 HG LEU 27 - QG2 ILE 34 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (0.50, 0.50, 17.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + QG2 ILE 34 OK 100 100 - 100 Peak 2605 from cnoeabs.peaks (0.55, 0.50, 17.36 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 34 + QG2 ILE 34 OK 100 100 100 100 2.2-2.4 2611=83, 1.8/2618=60...(14) QD2 LEU 45 - QG2 ILE 34 far 0 100 0 - 8.7-9.8 QG1 VAL 50 - QG2 ILE 34 far 0 90 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (1.06, 0.50, 17.36 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 34 + QG2 ILE 34 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 THR 33 - QG2 ILE 34 far 0 97 0 - 4.4-4.8 HB3 LEU 21 - QG2 ILE 34 far 0 95 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2607 from cnoeabs.peaks (0.18, 0.50, 17.36 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + QG2 ILE 34 OK 100 100 100 100 1.9-2.2 3.0=92, 2.1/2605=60...(21) Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (8.59, 0.55, 26.43 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + HG12 ILE 34 OK 100 100 100 100 3.8-3.9 919=100, 2615/1.8=79...(12) H VAL 18 - HG12 ILE 34 far 0 100 0 - 7.8-10.2 H SER 29 - HG12 ILE 34 far 0 73 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2609 from cnoeabs.peaks (3.90, 0.55, 26.43 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.6-2.7 2591=100, 2616/1.8=75...(16) Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (1.65, 0.55, 26.43 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 34 + HG12 ILE 34 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 32 - HG12 ILE 34 far 0 99 0 - 4.7-7.0 HG LEU 27 - HG12 ILE 34 far 0 100 0 - 9.1-10.2 HB3 LEU 41 - HG12 ILE 34 far 0 98 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (0.50, 0.55, 26.43 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.2-2.4 2605=100, 2618/1.8=67...(14) Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (0.55, 0.55, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HG12 ILE 34 OK 100 100 - 100 Peak 2613 from cnoeabs.peaks (1.06, 0.55, 26.43 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 34 + HG12 ILE 34 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 33 - HG12 ILE 34 far 0 97 0 - 4.6-5.7 Violated in 0 structures by 0.00 A. Peak 2614 from cnoeabs.peaks (0.18, 0.55, 26.43 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HG12 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (8.59, 1.06, 26.43 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.6-2.9 919/1.8=77, 917/2.9=70...(12) H VAL 18 - HG13 ILE 34 far 0 100 0 - 6.9-10.3 H SER 29 - HG13 ILE 34 far 0 73 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (3.90, 1.06, 26.43 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.7-3.3 4.0=97, 2591/1.8=84...(16) Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (1.65, 1.06, 26.43 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 LYS 32 - HG13 ILE 34 far 15 99 15 - 3.5-6.9 HD2 LYS 31 - HG13 ILE 34 far 0 68 0 - 9.5-12.2 HG LEU 27 - HG13 ILE 34 far 0 100 0 - 9.5-10.8 HD3 LYS 31 - HG13 ILE 34 far 0 68 0 - 9.7-12.2 HB3 LEU 41 - HG13 ILE 34 far 0 98 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (0.50, 1.06, 26.43 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + HG13 ILE 34 OK 100 100 100 100 3.2-3.2 3.2=92, 2605/1.8=75...(14) Violated in 20 structures by 0.08 A. Peak 2619 from cnoeabs.peaks (0.55, 1.06, 26.43 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 34 + HG13 ILE 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (1.06, 1.06, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 34 + HG13 ILE 34 OK 100 100 - 100 Peak 2621 from cnoeabs.peaks (0.18, 1.06, 26.43 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + HG13 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2622 from cnoeabs.peaks (8.59, 0.18, 12.09 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 34 + QD1 ILE 34 OK 100 100 100 100 4.1-4.3 921=98, 919/2.1=79...(12) H VAL 18 - QD1 ILE 34 poor 20 100 20 - 4.5-7.1 H SER 29 - QD1 ILE 34 far 0 73 0 - 6.9-8.3 Violated in 20 structures by 0.14 A. Peak 2623 from cnoeabs.peaks (3.90, 0.18, 12.09 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 34 + QD1 ILE 34 OK 100 100 100 100 3.8-3.9 2593=100, 2591/2.1=78...(17) HA ALA 43 - QD1 ILE 34 far 0 89 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (1.65, 0.18, 12.09 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.3-2.5 3.2=100 HB3 LYS 32 - QD1 ILE 34 far 0 99 0 - 4.8-7.5 HG LEU 27 - QD1 ILE 34 far 0 100 0 - 6.3-7.5 HB3 LEU 41 - QD1 ILE 34 far 0 98 0 - 6.4-8.0 HD3 LYS 31 - QD1 ILE 34 far 0 68 0 - 8.3-10.9 HD2 LYS 31 - QD1 ILE 34 far 0 68 0 - 8.4-11.2 HB3 GLN 42 - QD1 ILE 34 far 0 97 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2625 from cnoeabs.peaks (0.50, 0.18, 12.09 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 34 + QD1 ILE 34 OK 100 100 100 100 1.9-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (0.55, 0.18, 12.09 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 50 - QD1 ILE 34 far 0 90 0 - 7.9-9.1 QD2 LEU 45 - QD1 ILE 34 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (1.06, 0.18, 12.09 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 34 + QD1 ILE 34 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 33 - QD1 ILE 34 far 0 97 0 - 5.0-5.4 HB3 LEU 21 - QD1 ILE 34 far 0 95 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (0.18, 0.18, 12.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 34 + QD1 ILE 34 OK 100 100 - 100 Peak 2629 from cnoeabs.peaks (4.38, 4.38, 58.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 35 + HA SER 35 OK 100 100 - 100 Peak 2630 from cnoeabs.peaks (3.86, 4.38, 58.91 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 35 + HA SER 35 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 33 - HA SER 35 far 0 100 0 - 5.6-7.3 HA THR 33 - HA SER 35 far 0 100 0 - 6.4-7.2 HA GLU 15 - HA SER 35 far 0 99 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (3.76, 4.38, 58.91 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 35 + HA SER 35 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 38 - HA SER 35 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (4.38, 3.86, 63.16 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 35 + HB2 SER 35 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 35 - HA THR 33 far 0 95 0 - 6.4-7.2 HA MET 11 - HB2 SER 13 far 0 87 0 - 7.6-9.5 HB THR 116 - HB2 SER 13 far 0 91 0 - 8.5-10.0 HA MET 11 - HB2 SER 35 far 0 97 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 2633 from cnoeabs.peaks (3.86, 3.86, 63.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 SER 35 + HB2 SER 35 OK 100 100 - 100 HA THR 33 + HA THR 33 OK 94 94 - 100 HB2 SER 13 + HB2 SER 13 OK 82 82 - 100 Peak 2634 from cnoeabs.peaks (3.76, 3.86, 63.16 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HB3 SER 35 + HB2 SER 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 13 + HB2 SER 13 OK 91 91 100 100 1.8-1.8 1.8=100 HB3 SER 35 - HA THR 33 far 0 95 0 - 6.0-9.0 HD2 PRO 30 - HA THR 33 far 0 92 0 - 6.5-8.5 HA GLU 38 - HB2 SER 13 far 0 93 0 - 6.8-9.7 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (4.38, 3.76, 63.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.95: * HA SER 35 + HB3 SER 35 OK 95 100 100 95 2.3-3.0 3.0=95 HA MET 11 - HB3 SER 13 far 0 95 0 - 6.3-8.7 HB THR 116 - HB3 SER 13 far 0 98 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2636 from cnoeabs.peaks (3.86, 3.76, 63.16 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB2 SER 35 + HB3 SER 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 13 + HB3 SER 13 OK 91 91 100 100 1.8-1.8 1.8=100 HB THR 33 - HB3 SER 35 far 0 100 0 - 5.5-8.6 HA THR 33 - HB3 SER 35 far 0 100 0 - 6.0-9.0 HA GLU 15 - HB3 SER 13 far 0 97 0 - 7.4-8.6 HA THR 116 - HB3 SER 13 far 0 63 0 - 7.8-10.8 HA GLU 15 - HB3 SER 35 far 0 99 0 - 9.3-10.9 HA LYS 119 - HB3 SER 13 far 0 71 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2637 from cnoeabs.peaks (3.76, 3.76, 63.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 35 + HB3 SER 35 OK 100 100 - 100 HB3 SER 13 + HB3 SER 13 OK 98 98 - 100 Peak 2638 from cnoeabs.peaks (7.88, 5.10, 50.31 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HA ASP 36 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (5.10, 5.10, 50.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + HA ASP 36 OK 100 100 - 100 Peak 2640 from cnoeabs.peaks (2.84, 5.10, 50.31 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 36 + HA ASP 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 107 - HA ASP 36 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (2.55, 5.10, 50.31 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + HA ASP 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (7.88, 2.84, 40.61 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HB2 ASP 36 OK 100 100 100 100 2.6-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (5.10, 2.84, 40.61 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + HB2 ASP 36 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2644 from cnoeabs.peaks (2.84, 2.84, 40.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 36 + HB2 ASP 36 OK 100 100 - 100 Peak 2645 from cnoeabs.peaks (2.55, 2.84, 40.61 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + HB2 ASP 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (7.88, 2.55, 40.61 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HB3 ASP 36 OK 100 100 100 100 2.6-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2647 from cnoeabs.peaks (5.10, 2.55, 40.61 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 36 + HB3 ASP 36 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2648 from cnoeabs.peaks (2.84, 2.55, 40.61 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 36 + HB3 ASP 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 107 - HB3 ASP 36 far 0 100 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (2.55, 2.55, 40.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 36 + HB3 ASP 36 OK 100 100 - 100 Peak 2650 from cnoeabs.peaks (4.14, 3.43, 50.16 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.79, 3.43, 50.16 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 PRO 30 - HD2 PRO 37 far 0 76 0 - 7.8-9.7 HB2 LYS 32 - HD2 PRO 37 far 0 100 0 - 9.0-12.6 HG2 GLN 42 - HD2 PRO 37 far 0 65 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (2.21, 3.43, 50.16 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 PRO 37 + HD2 PRO 37 OK 95 95 100 100 3.0-3.0 2.3=100 HG3 GLU 38 - HD2 PRO 37 far 0 68 0 - 4.8-7.4 HG2 GLU 38 - HD2 PRO 37 far 0 71 0 - 5.9-8.4 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (2.20, 3.43, 50.16 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HD2 PRO 37 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 37 + HD2 PRO 37 OK 95 95 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (2.05, 3.43, 50.16 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + HD2 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 GLU 38 - HD2 PRO 37 far 0 97 0 - 5.6-7.5 HB2 GLN 16 - HD2 PRO 37 far 0 60 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2655 from cnoeabs.peaks (3.43, 3.43, 50.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HD2 PRO 37 OK 100 100 - 100 Peak 2656 from cnoeabs.peaks (4.04, 3.43, 50.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 37 + HD2 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 14 - HD2 PRO 37 far 0 78 0 - 7.1-8.0 HA GLN 16 - HD2 PRO 37 far 0 97 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2657 from cnoeabs.peaks (4.14, 4.04, 50.16 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HD3 PRO 37 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2658 from cnoeabs.peaks (1.79, 4.04, 50.16 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 37 + HD3 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLN 42 - HD3 PRO 37 far 0 65 0 - 9.1-13.3 HG3 PRO 30 - HD3 PRO 37 far 0 76 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2659 from cnoeabs.peaks (2.21, 4.04, 50.16 ppm; 3.54 A): 3 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HD3 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 PRO 37 + HD3 PRO 37 OK 95 95 100 100 2.3-2.3 2.3=100 HG3 GLU 38 + HD3 PRO 37 OK 30 68 90 50 3.2-6.0 5.0/151=27, 4.0/6706=15...(5) HG2 GLU 38 - HD3 PRO 37 far 4 71 5 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (2.20, 4.04, 50.16 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HD3 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 37 + HD3 PRO 37 OK 95 95 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (2.05, 4.04, 50.16 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + HD3 PRO 37 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 GLU 38 - HD3 PRO 37 far 5 97 5 - 4.0-6.1 HB2 GLN 16 - HD3 PRO 37 far 0 60 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (3.43, 4.04, 50.16 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HD3 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (4.04, 4.04, 50.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 37 + HD3 PRO 37 OK 100 100 - 100 Peak 2664 from cnoeabs.peaks (4.14, 4.14, 65.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HA PRO 37 OK 100 100 - 100 Peak 2665 from cnoeabs.peaks (1.79, 4.14, 65.35 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 37 + HA PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 30 - HA PRO 37 far 0 76 0 - 6.5-8.6 HG2 GLN 42 - HA PRO 37 far 0 65 0 - 7.1-10.9 HB2 LYS 32 - HA PRO 37 far 0 100 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (2.21, 4.14, 65.35 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 37 + HA PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 37 + HA PRO 37 OK 86 95 100 91 3.9-3.9 3.8=61, 5546/3.6=31...(8) HG3 GLU 38 - HA PRO 37 far 0 68 0 - 5.4-6.9 HG2 GLU 38 - HA PRO 37 far 0 71 0 - 6.0-7.5 HG2 GLU 28 - HA PRO 37 far 0 92 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.20, 4.14, 65.35 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 37 + HA PRO 37 OK 95 95 100 100 2.3-2.7 2.3=100 * HG2 PRO 37 + HA PRO 37 OK 93 100 100 93 3.9-3.9 3.8=65, 5546/3.6=35...(7) HG2 GLU 28 - HA PRO 37 far 0 63 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (2.05, 4.14, 65.35 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 37 + HA PRO 37 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 GLU 38 - HA PRO 37 far 0 97 0 - 5.6-6.6 Violated in 20 structures by 0.03 A. Peak 2669 from cnoeabs.peaks (3.43, 4.14, 65.35 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 37 + HA PRO 37 OK 100 100 100 100 3.6-3.6 3.6=100 HB2 SER 44 - HA PRO 37 far 0 65 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (4.04, 4.14, 65.35 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 37 + HA PRO 37 OK 100 100 100 100 4.1-4.1 3.6=100 HA ALA 14 - HA PRO 37 far 0 78 0 - 6.7-7.4 HA GLN 16 - HA PRO 37 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (4.14, 1.79, 31.19 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 37 + HB2 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 57 - HB2 PRO 60 poor 15 29 50 - 4.0-6.1 HA GLU 56 - HB2 PRO 60 poor 7 34 20 - 3.9-5.7 HA ILE 63 - HB2 PRO 60 far 0 59 0 - 8.4-10.0 HA ASN 108 - HB2 PRO 37 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.79, 1.79, 31.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 37 + HB2 PRO 37 OK 100 100 - 100 HB2 PRO 60 + HB2 PRO 60 OK 48 48 - 100 Peak 2673 from cnoeabs.peaks (2.21, 1.79, 31.19 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HB2 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 37 + HB2 PRO 37 OK 95 95 100 100 2.3-3.0 2.3=100 HG3 GLU 38 - HB2 PRO 37 far 0 68 0 - 4.3-7.2 HG2 GLU 38 - HB2 PRO 37 far 0 71 0 - 4.9-8.3 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (2.20, 1.79, 31.19 ppm; 2.83 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HB2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 37 + HB2 PRO 37 OK 95 95 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2675 from cnoeabs.peaks (2.05, 1.79, 31.19 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 37 + HB2 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 60 + HB2 PRO 60 OK 60 60 100 100 2.3-2.7 2.3=100 HB2 GLU 56 - HB2 PRO 60 poor 17 56 30 - 3.6-7.0 HB ILE 63 - HB2 PRO 60 far 0 52 0 - 5.9-8.3 HB3 GLU 38 - HB2 PRO 37 far 0 97 0 - 6.1-7.4 HB2 ARG 57 - HB2 PRO 60 far 0 40 0 - 6.7-8.6 HB2 GLN 16 - HB2 PRO 37 far 0 60 0 - 8.5-10.2 HB3 ARG 53 - HB2 PRO 60 far 0 29 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (3.43, 1.79, 31.19 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 37 + HB2 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 SER 44 - HB2 PRO 37 far 0 65 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (4.04, 1.79, 31.19 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 37 + HB2 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HA ALA 14 + HB2 PRO 37 OK 51 78 65 100 4.3-6.0 2.1/6678=85, ~6680=53...(15) HA GLN 16 - HB2 PRO 37 far 0 97 0 - 7.4-8.4 HA LEU 55 - HB2 PRO 60 far 0 53 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (4.14, 2.21, 31.19 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 37 + HB3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HA3 GLY 25 - HB VAL 26 far 0 43 0 - 6.2-6.4 HA ARG 57 - HB VAL 26 far 0 43 0 - 7.2-7.9 HA GLU 28 - HB VAL 26 far 0 71 0 - 8.3-8.6 HA GLU 56 - HB VAL 26 far 0 49 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (1.79, 2.21, 31.19 ppm; 2.95 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 37 + HB3 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 57 - HB VAL 26 far 0 49 0 - 5.0-7.2 HG3 PRO 30 - HB3 PRO 37 far 0 76 0 - 5.6-9.7 HB3 GLU 56 - HB VAL 26 far 0 81 0 - 6.2-7.4 HG2 GLN 42 - HB3 PRO 37 far 0 65 0 - 8.1-12.3 HB2 LYS 32 - HB3 PRO 37 far 0 100 0 - 8.5-14.3 HG LEU 117 - HB VAL 26 far 0 54 0 - 9.6-10.3 HB2 GLU 75 - HB VAL 49 far 0 45 0 - 9.6-10.9 HB3 GLU 56 - HB VAL 49 far 0 48 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (2.21, 2.21, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PRO 37 + HB3 PRO 37 OK 100 100 - 100 HB VAL 26 + HB VAL 26 OK 62 62 - 100 HB VAL 49 + HB VAL 49 OK 25 25 - 100 Peak 2681 from cnoeabs.peaks (2.20, 2.21, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HB3 PRO 37 + HB3 PRO 37 OK 95 95 - 100 HB VAL 26 + HB VAL 26 OK 80 80 - 100 HB VAL 49 + HB VAL 49 OK 41 41 - 100 Reference assignment not found: HG2 PRO 37 - HB3 PRO 37 Peak 2682 from cnoeabs.peaks (2.05, 2.21, 31.19 ppm; 3.33 A): 2 out of 10 assignments used, quality = 1.00: * HG3 PRO 37 + HB3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 ARG 53 + HB VAL 26 OK 42 43 100 98 2.0-3.3 1.8/8432=44, ~8219=32...(18) HG3 PRO 70 - HB VAL 49 far 0 46 0 - 5.1-7.8 HB3 GLU 38 - HB3 PRO 37 far 0 97 0 - 5.2-7.7 HB3 ARG 53 - HB VAL 49 far 0 24 0 - 5.4-7.2 HB2 ARG 57 - HB VAL 26 far 0 58 0 - 6.1-6.8 HB2 GLU 56 - HB VAL 26 far 0 77 0 - 6.3-8.3 HB2 GLN 16 - HB3 PRO 37 far 0 60 0 - 8.2-10.1 HB2 GLU 56 - HB VAL 49 far 0 46 0 - 9.7-11.8 HB ILE 63 - HB VAL 26 far 0 72 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (3.43, 2.21, 31.19 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 37 + HB3 PRO 37 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 SER 44 - HB VAL 49 far 0 26 0 - 6.4-9.0 HB2 SER 44 - HB VAL 26 far 0 47 0 - 6.5-9.4 HB2 SER 44 - HB3 PRO 37 far 0 65 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (4.04, 2.21, 31.19 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 37 + HB3 PRO 37 OK 100 100 100 100 3.9-4.0 3.0=100 HA ALA 14 + HB3 PRO 37 OK 23 78 30 100 4.1-6.7 2.1/6680=80, ~6678=60...(16) HA SER 44 - HB VAL 49 far 0 30 0 - 6.0-7.8 HA GLN 16 - HB3 PRO 37 far 0 97 0 - 7.5-8.4 HA LEU 55 - HB VAL 26 far 0 74 0 - 7.7-8.2 HA SER 44 - HB VAL 26 far 0 54 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (4.14, 2.20, 27.36 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 37 + HG2 PRO 37 OK 100 100 100 100 3.9-3.9 3.8=100 HA ASN 108 - HG2 PRO 37 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.79, 2.20, 27.36 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 30 - HG2 PRO 37 far 0 76 0 - 8.2-11.2 HG2 GLN 42 - HG2 PRO 37 far 0 65 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (2.21, 2.20, 27.36 ppm; diagonal): 1 out of 1 assignment used, quality = 0.95: HG2 PRO 37 + HG2 PRO 37 OK 95 95 - 100 Reference assignment not found: HB3 PRO 37 - HG2 PRO 37 Peak 2688 from cnoeabs.peaks (2.20, 2.20, 27.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 37 + HG2 PRO 37 OK 100 100 - 100 Peak 2689 from cnoeabs.peaks (2.05, 2.20, 27.36 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 37 + HG2 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 38 - HG2 PRO 37 far 0 97 0 - 3.9-6.1 HB2 GLN 16 - HG2 PRO 37 far 0 60 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (3.43, 2.20, 27.36 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HG2 PRO 37 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (4.04, 2.20, 27.36 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 37 + HG2 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 14 + HG2 PRO 37 OK 51 78 65 99 4.3-5.2 2.1/6682=66, ~6678=44...(14) HA GLN 16 - HG2 PRO 37 far 0 97 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (4.14, 2.05, 27.36 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 37 + HG3 PRO 37 OK 100 100 100 100 4.0-4.0 3.8=100 HA ARG 57 - HG3 PRO 60 poor 13 47 100 28 4.4-5.1 ~1043=11, 3297/2.3=7...(5) HA GLU 56 - HG3 PRO 60 far 0 54 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (1.79, 2.05, 27.36 ppm; 3.21 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 60 + HG3 PRO 60 OK 73 73 100 100 2.3-2.7 2.3=100 HB3 GLU 56 - HG3 PRO 60 far 0 86 0 - 5.9-8.0 HB3 ARG 57 - HG3 PRO 60 far 0 54 0 - 6.2-7.6 HG3 PRO 30 - HG3 PRO 37 far 0 76 0 - 6.9-10.1 HG2 GLN 42 - HG3 PRO 37 far 0 65 0 - 9.8-13.4 HB2 LYS 32 - HG3 PRO 37 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (2.21, 2.05, 27.36 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 37 + HG3 PRO 37 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 GLU 38 - HG3 PRO 37 far 0 68 0 - 4.5-6.7 HG2 GLU 38 - HG3 PRO 37 far 0 71 0 - 5.2-8.0 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (2.20, 2.05, 27.36 ppm; 2.76 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 37 + HG3 PRO 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 37 + HG3 PRO 37 OK 95 95 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (2.05, 2.05, 27.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 37 + HG3 PRO 37 OK 100 100 - 100 HG3 PRO 60 + HG3 PRO 60 OK 87 87 - 100 Peak 2697 from cnoeabs.peaks (3.43, 2.05, 27.36 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (4.04, 2.05, 27.36 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 37 + HG3 PRO 37 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 14 - HG3 PRO 37 far 0 78 0 - 4.9-6.0 HA GLN 16 - HG3 PRO 37 far 0 97 0 - 6.6-8.1 HA LEU 55 - HG3 PRO 60 far 0 79 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 2699 from cnoeabs.peaks (8.52, 3.76, 61.13 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 38 + HA GLU 38 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 41 + HA GLU 38 OK 79 81 100 98 3.7-4.3 1586=50, 4.1/6005=39...(13) H SER 13 - HA GLU 38 far 0 83 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (3.76, 3.76, 61.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 38 + HA GLU 38 OK 100 100 - 100 Peak 2701 from cnoeabs.peaks (1.94, 3.76, 61.13 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 38 + HA GLU 38 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2702 from cnoeabs.peaks (2.06, 3.76, 61.13 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 38 + HA GLU 38 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 PRO 37 - HA GLU 38 far 0 97 0 - 5.7-5.8 HB2 GLU 15 - HA GLU 38 far 0 65 0 - 7.9-9.4 HB2 LEU 114 - HA GLU 38 far 0 78 0 - 8.3-9.3 HB2 GLN 16 - HA GLU 38 far 0 85 0 - 9.7-12.7 HB3 GLN 16 - HA GLU 38 far 0 83 0 - 9.7-12.6 HG LEU 21 - HA GLU 38 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (2.24, 3.76, 61.13 ppm; 3.33 A): 3 out of 4 assignments used, quality = 1.00: * HG2 GLU 38 + HA GLU 38 OK 100 100 100 100 2.3-2.9 4.0=56, 1.8/2724=35...(29) HG3 GLU 38 + HA GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 1.8/2718=35...(28) HB3 PRO 37 + HA GLU 38 OK 20 71 30 95 4.0-5.8 6680/6707=27, ~146=26...(18) HG3 GLU 15 - HA GLU 38 far 0 97 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (2.24, 3.76, 61.13 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 38 + HA GLU 38 OK 100 100 100 100 2.3-2.9 4.0=56, 1.8/2724=35...(29) * HG3 GLU 38 + HA GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 1.8/2718=35...(28) HB3 PRO 37 - HA GLU 38 poor 19 68 30 94 4.0-5.8 ~146=26, 6680/6707=26...(18) HG3 GLU 15 - HA GLU 38 far 0 97 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (8.52, 1.94, 29.14 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.99: * H GLU 38 + HB2 GLU 38 OK 99 100 100 99 2.1-3.1 928=80, 2711/1.8=60...(11) H LEU 84 - HB3 ARG 85 far 0 69 0 - 4.4-6.1 H LEU 84 - HB2 ARG 85 far 0 69 0 - 4.5-5.2 H LEU 41 - HB2 GLU 38 far 0 81 0 - 5.7-6.2 H SER 13 - HB2 GLU 38 far 0 83 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 2706 from cnoeabs.peaks (3.76, 1.94, 29.14 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 SER 13 - HB2 GLU 38 far 0 99 0 - 7.4-12.0 HA CYS 87 - HB2 ARG 85 far 0 99 0 - 7.7-8.8 HA CYS 87 - HB3 ARG 85 far 0 99 0 - 7.7-8.3 HB3 SER 35 - HB2 GLU 38 far 0 100 0 - 8.6-10.7 HB3 SER 90 - HB3 ARG 85 far 0 69 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (1.94, 1.94, 29.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 38 + HB2 GLU 38 OK 100 100 - 100 HB3 ARG 85 + HB3 ARG 85 OK 98 98 - 100 HB2 ARG 85 + HB2 ARG 85 OK 98 98 - 100 Peak 2708 from cnoeabs.peaks (2.06, 1.94, 29.14 ppm; 2.72 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLU 38 + HB2 GLU 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 81 - HB2 ARG 85 far 0 97 0 - 4.7-6.7 HB3 ARG 81 - HB3 ARG 85 far 0 97 0 - 4.7-7.9 HG2 GLU 64 - HB2 ARG 85 far 0 94 0 - 5.1-12.8 HG2 GLU 64 - HB3 ARG 85 far 0 94 0 - 5.2-11.4 HG3 PRO 37 - HB2 GLU 38 far 0 97 0 - 6.0-7.0 HB2 GLU 15 - HB2 GLU 38 far 0 65 0 - 8.1-10.9 HB ILE 63 - HB2 ARG 85 far 0 99 0 - 8.7-11.9 HB ILE 63 - HB3 ARG 85 far 0 99 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (2.24, 1.94, 29.14 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=97, 2720/1.8=35...(16) HG3 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=97, 2720/1.8=35...(15) HB3 PRO 37 - HB2 GLU 38 far 0 71 0 - 5.5-6.9 HG3 GLU 64 - HB2 ARG 85 far 0 99 0 - 6.0-11.9 HG3 GLU 15 - HB2 GLU 38 far 0 97 0 - 6.0-9.0 HG3 GLU 64 - HB3 ARG 85 far 0 99 0 - 6.4-11.1 HB2 CYS 87 - HB2 ARG 85 far 0 58 0 - 8.0-9.4 HB2 CYS 87 - HB3 ARG 85 far 0 58 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (2.24, 1.94, 29.14 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=97, 2726/1.8=35...(16) * HG3 GLU 38 + HB2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=97, 2726/1.8=35...(15) HB3 PRO 37 - HB2 GLU 38 far 0 68 0 - 5.5-6.9 HG3 GLU 64 - HB2 ARG 85 far 0 99 0 - 6.0-11.9 HG3 GLU 15 - HB2 GLU 38 far 0 97 0 - 6.0-9.0 HG3 GLU 64 - HB3 ARG 85 far 0 99 0 - 6.4-11.1 HB2 CYS 87 - HB2 ARG 85 far 0 61 0 - 8.0-9.4 HB2 CYS 87 - HB3 ARG 85 far 0 61 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (8.52, 2.06, 29.14 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.1-3.6 3.8=90, 2705/1.8=83...(11) H ARG 53 - HB2 GLU 56 far 3 27 10 - 4.4-6.6 H LEU 41 - HB3 GLU 38 far 0 81 0 - 5.5-6.3 H SER 13 - HB3 GLU 38 far 0 83 0 - 6.3-9.7 H ARG 53 - HB2 ARG 57 far 0 68 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (3.76, 2.06, 29.14 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.4-2.9 3.0=100 HA LEU 54 + HB2 ARG 57 OK 85 90 100 95 3.2-4.0 6073=56, 6075/1.8=40...(9) HA LEU 54 - HB2 GLU 56 far 0 38 0 - 5.3-6.5 HB3 SER 13 - HB3 GLU 38 far 0 99 0 - 7.0-11.3 HB3 SER 35 - HB3 GLU 38 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2713 from cnoeabs.peaks (1.94, 2.06, 29.14 ppm; 2.79 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 38 + HB3 GLU 38 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 58 + HB2 ARG 57 OK 54 92 100 59 2.6-3.2 1049/265=27, ~8404=12...(7) HG LEU 58 - HB2 GLU 56 far 0 40 0 - 6.8-7.2 HB2 LEU 21 - HB2 ARG 57 far 0 84 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (2.06, 2.06, 29.14 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 38 + HB3 GLU 38 OK 100 100 - 100 HB2 ARG 57 + HB2 ARG 57 OK 89 89 - 100 HB2 GLU 56 + HB2 GLU 56 OK 30 30 - 100 Peak 2715 from cnoeabs.peaks (2.24, 2.06, 29.14 ppm; 3.01 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 56 + HB2 GLU 56 OK 41 41 100 100 2.7-2.9 3.0=100 HB3 PRO 37 - HB3 GLU 38 far 0 71 0 - 5.2-7.7 HG3 GLU 15 - HB3 GLU 38 far 0 97 0 - 6.1-9.6 HG2 GLU 56 - HB2 ARG 57 far 0 94 0 - 7.3-7.8 HB3 LEU 117 - HB2 ARG 57 far 0 93 0 - 8.3-9.5 HB2 PRO 68 - HB2 GLU 56 far 0 41 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (2.24, 2.06, 29.14 ppm; 3.01 A): 3 out of 8 assignments used, quality = 1.00: HG2 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 GLU 38 + HB3 GLU 38 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 56 + HB2 GLU 56 OK 42 42 100 100 2.7-2.9 3.0=100 HB3 PRO 37 - HB3 GLU 38 far 0 68 0 - 5.2-7.7 HG3 GLU 15 - HB3 GLU 38 far 0 97 0 - 6.1-9.6 HG2 GLU 56 - HB2 ARG 57 far 0 94 0 - 7.3-7.8 HB3 LEU 117 - HB2 ARG 57 far 0 93 0 - 8.3-9.5 HB2 PRO 68 - HB2 GLU 56 far 0 41 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (8.52, 2.24, 37.59 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: H GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.0-3.9 2705/3.0=59, 2711/3.0=52...(13) * H GLU 38 + HG2 GLU 38 OK 94 100 95 99 2.8-4.6 2705/3.0=59, 2711/3.0=52...(13) H SER 13 - HG2 GLU 38 far 4 83 5 - 4.3-7.1 H SER 13 - HG3 GLU 38 far 4 83 5 - 4.4-7.7 H LEU 41 - HG3 GLU 38 far 0 81 0 - 6.0-7.0 H LEU 41 - HG2 GLU 38 far 0 81 0 - 6.1-6.8 Violated in 1 structures by 0.01 A. Peak 2718 from cnoeabs.peaks (3.76, 2.24, 37.59 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.3-2.9 4.0=56, 2704/1.8=32...(29) HA GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 2704/1.8=32...(28) HB3 SER 13 - HG2 GLU 38 far 0 99 0 - 4.6-9.1 HB3 SER 13 - HG3 GLU 38 far 0 99 0 - 5.3-10.4 HB3 SER 35 - HG3 GLU 38 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.94, 2.24, 37.59 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 11 - HG3 GLU 38 far 0 71 0 - 8.5-12.8 HB3 MET 11 - HG2 GLU 38 far 0 71 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (2.06, 2.24, 37.59 ppm; 2.89 A): 2 out of 12 assignments used, quality = 1.00: * HB3 GLU 38 + HG2 GLU 38 OK 99 100 100 99 2.3-3.0 3.0=89, 1.8/2709=32...(16) HB3 GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.6-3.0 3.0=89, 1.8/2709=32...(16) HG3 PRO 37 - HG3 GLU 38 far 0 97 0 - 4.5-6.7 HG3 PRO 37 - HG2 GLU 38 far 0 97 0 - 5.2-8.0 HB2 GLU 15 - HG3 GLU 38 far 0 65 0 - 6.8-8.9 HB2 GLU 15 - HG2 GLU 38 far 0 65 0 - 7.7-10.6 HB2 LEU 114 - HG3 GLU 38 far 0 78 0 - 8.3-11.5 HB2 LEU 114 - HG2 GLU 38 far 0 78 0 - 8.7-10.0 HB3 GLN 16 - HG3 GLU 38 far 0 83 0 - 9.0-12.5 HB3 GLN 16 - HG2 GLU 38 far 0 83 0 - 9.3-13.0 HB2 GLN 16 - HG3 GLU 38 far 0 85 0 - 9.3-13.2 HB2 GLN 16 - HG2 GLU 38 far 0 85 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 Peak 2722 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 Reference assignment not found: HG3 GLU 38 - HG2 GLU 38 Peak 2723 from cnoeabs.peaks (8.52, 2.24, 37.59 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.0-3.9 2705/3.0=59, 2711/3.0=52...(13) H GLU 38 + HG2 GLU 38 OK 94 100 95 99 2.8-4.6 2705/3.0=59, 2711/3.0=52...(13) H SER 13 - HG3 GLU 38 far 4 83 5 - 4.4-7.7 H SER 13 - HG2 GLU 38 far 4 83 5 - 4.3-7.1 H LEU 41 - HG3 GLU 38 far 0 81 0 - 6.0-7.0 H LEU 41 - HG2 GLU 38 far 0 81 0 - 6.1-6.8 Violated in 1 structures by 0.01 A. Peak 2724 from cnoeabs.peaks (3.76, 2.24, 37.59 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.3-2.9 4.0=56, 2704/1.8=32...(29) * HA GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.2-3.4 4.0=56, 2704/1.8=32...(28) HB3 SER 13 - HG2 GLU 38 far 0 99 0 - 4.6-9.1 HB3 SER 13 - HG3 GLU 38 far 0 99 0 - 5.3-10.4 HB3 SER 35 - HG3 GLU 38 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (1.94, 2.24, 37.59 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 38 + HG3 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 38 + HG2 GLU 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 11 - HG3 GLU 38 far 0 71 0 - 8.5-12.8 HB3 MET 11 - HG2 GLU 38 far 0 71 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (2.06, 2.24, 37.59 ppm; 2.89 A): 2 out of 12 assignments used, quality = 1.00: HB3 GLU 38 + HG2 GLU 38 OK 99 100 100 99 2.3-3.0 3.0=89, 1.8/2710=32...(16) * HB3 GLU 38 + HG3 GLU 38 OK 99 100 100 99 2.6-3.0 3.0=89, 1.8/2710=32...(16) HG3 PRO 37 - HG3 GLU 38 far 0 97 0 - 4.5-6.7 HG3 PRO 37 - HG2 GLU 38 far 0 97 0 - 5.2-8.0 HB2 GLU 15 - HG3 GLU 38 far 0 65 0 - 6.8-8.9 HB2 GLU 15 - HG2 GLU 38 far 0 65 0 - 7.7-10.6 HB2 LEU 114 - HG3 GLU 38 far 0 78 0 - 8.3-11.5 HB2 LEU 114 - HG2 GLU 38 far 0 78 0 - 8.7-10.0 HB3 GLN 16 - HG3 GLU 38 far 0 83 0 - 9.0-12.5 HB3 GLN 16 - HG2 GLU 38 far 0 83 0 - 9.3-13.0 HB2 GLN 16 - HG3 GLU 38 far 0 85 0 - 9.3-13.2 HB2 GLN 16 - HG2 GLU 38 far 0 85 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 Reference assignment not found: HG2 GLU 38 - HG3 GLU 38 Peak 2728 from cnoeabs.peaks (2.24, 2.24, 37.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 38 + HG3 GLU 38 OK 100 100 - 100 HG2 GLU 38 + HG2 GLU 38 OK 100 100 - 100 Peak 2729 from cnoeabs.peaks (8.09, 3.60, 47.07 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 39 + HA2 GLY 39 OK 100 100 100 100 2.3-2.9 2.9=100 H GLN 105 - HA2 GLY 39 far 0 99 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (3.60, 3.60, 47.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 2731 from cnoeabs.peaks (3.81, 3.60, 47.07 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2732 from cnoeabs.peaks (8.09, 3.81, 47.07 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + HA3 GLY 39 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (3.60, 3.81, 47.07 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 111 - HA3 GLY 39 far 0 100 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (3.81, 3.81, 47.07 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 58 58 - 100 HA3 GLY 88 + HA3 GLY 88 OK 55 55 - 100 Peak 2735 from cnoeabs.peaks (8.49, 4.34, 60.39 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HA PHE 40 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 28 - HA PHE 40 far 0 97 0 - 8.8-10.7 H LYS 31 - HA PHE 40 far 0 99 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (4.34, 4.34, 60.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HA PHE 40 OK 100 100 - 100 Peak 2737 from cnoeabs.peaks (2.90, 4.34, 60.39 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 40 + HA PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 32 - HA PHE 40 far 0 65 0 - 8.6-16.3 HE3 LYS 32 - HA PHE 40 far 0 63 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (3.35, 4.34, 60.39 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HA PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2740 from cnoeabs.peaks (7.22, 4.34, 60.39 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 40 + HA PHE 40 OK 99 100 100 99 4.5-4.8 2.2/2741=94, 5.6=56...(5) Violated in 15 structures by 0.05 A. Peak 2741 from cnoeabs.peaks (7.12, 4.34, 60.39 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HA PHE 40 OK 100 100 100 100 2.2-3.1 3.7=84, 941/3.0=47...(12) Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (8.49, 2.90, 39.72 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-2.9 937=100, 938/1.8=85...(8) H TYR 102 - HB2 ASP 100 far 0 96 0 - 5.8-6.4 H LYS 31 - HB2 PHE 40 far 0 99 0 - 8.7-10.5 H GLU 28 - HB2 PHE 40 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (4.34, 2.90, 39.72 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 100 + HB2 ASP 100 OK 92 92 100 100 2.3-2.5 3.0=100 HB THR 17 - HB2 PHE 40 far 0 97 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 2744 from cnoeabs.peaks (2.90, 2.90, 39.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 40 + HB2 PHE 40 OK 100 100 - 100 HB2 ASP 100 + HB2 ASP 100 OK 99 99 - 100 Peak 2745 from cnoeabs.peaks (3.35, 2.90, 39.72 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB2 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (7.22, 2.90, 39.72 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 40 + HB2 PHE 40 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 96 - HB2 ASP 100 far 11 71 15 - 5.0-7.0 QD TYR 102 - HB2 ASP 100 far 0 99 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2748 from cnoeabs.peaks (7.12, 2.90, 39.72 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (8.49, 3.35, 39.72 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.3-2.9 938=100, 937/1.8=81...(8) H LYS 31 - HB3 PHE 40 far 0 99 0 - 8.3-10.5 H GLU 28 - HB3 PHE 40 far 0 97 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (4.34, 3.35, 39.72 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 17 - HB3 PHE 40 far 0 97 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (2.90, 3.35, 39.72 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 40 + HB3 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 32 - HB3 PHE 40 far 0 65 0 - 8.0-15.3 HE3 LYS 32 - HB3 PHE 40 far 0 63 0 - 8.3-15.6 HB3 ASN 12 - HB3 PHE 40 far 0 97 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (3.35, 3.35, 39.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB3 PHE 40 OK 100 100 - 100 Peak 2754 from cnoeabs.peaks (7.22, 3.35, 39.72 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 40 + HB3 PHE 40 OK 100 100 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (7.12, 3.35, 39.72 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 2767 from cnoeabs.peaks (7.29, 7.22, 131.17 ppm; 3.33 A): 2 out of 2 assignments used, quality = 0.97: * HZ PHE 40 + QE PHE 40 OK 96 96 100 100 2.2-2.2 2.2=100 QD PHE 96 + QE PHE 96 OK 31 31 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2768 from cnoeabs.peaks (7.22, 7.22, 131.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QE PHE 40 + QE PHE 40 OK 99 99 - 100 QE PHE 96 + QE PHE 96 OK 21 21 - 100 Peak 2769 from cnoeabs.peaks (7.12, 7.22, 131.17 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 40 + QE PHE 40 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 83 - QE PHE 96 lone 4 34 100 13 2.5-3.7 7392/4831=7, 7479/4726=6 Violated in 0 structures by 0.00 A. Peak 2771 from cnoeabs.peaks (4.34, 7.12, 131.33 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.98: * HA PHE 40 + QD PHE 40 OK 98 98 100 100 2.2-3.1 3.7=100 HB THR 17 - QD PHE 40 far 5 93 5 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (2.90, 7.12, 131.33 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.98: * HB2 PHE 40 + QD PHE 40 OK 98 98 100 100 2.3-2.7 2.5=100 HE2 LYS 32 - QD PHE 40 far 0 61 0 - 6.7-13.3 HE3 LYS 32 - QD PHE 40 far 0 58 0 - 7.3-12.7 HB3 ASN 12 - QD PHE 40 far 0 92 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (3.35, 7.12, 131.33 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.98: * HB3 PHE 40 + QD PHE 40 OK 98 98 100 100 2.3-2.7 2.5=100 HA LEU 21 - QD PHE 40 far 0 58 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (7.22, 7.12, 131.33 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 40 + QD PHE 40 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (7.12, 7.12, 131.33 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QD PHE 40 + QD PHE 40 OK 97 97 - 100 Peak 2777 from cnoeabs.peaks (8.54, 3.64, 57.53 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA LEU 41 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 38 - HA LEU 41 far 0 81 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (3.64, 3.64, 57.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 41 + HA LEU 41 OK 100 100 - 100 Peak 2779 from cnoeabs.peaks (1.98, 3.64, 57.53 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + HA LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 45 + HA LEU 41 OK 78 97 85 95 3.3-6.2 8269/2806=44...(17) HG LEU 114 - HA LEU 41 far 0 100 0 - 7.5-8.5 HB2 LYS 46 - HA LEU 41 far 0 92 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 2780 from cnoeabs.peaks (1.66, 3.64, 57.53 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + HA LEU 41 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 42 - HA LEU 41 far 0 60 0 - 5.5-7.4 HB3 GLN 42 - HA LEU 41 far 0 83 0 - 5.6-6.6 HG LEU 27 - HA LEU 41 far 0 100 0 - 6.1-7.2 HG LEU 51 - HA LEU 41 far 0 78 0 - 7.5-8.5 HB ILE 34 - HA LEU 41 far 0 98 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (1.83, 3.64, 57.53 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + HA LEU 41 OK 100 100 100 100 2.7-3.7 4.3=94, 2.1/2806=90...(20) HG12 ILE 22 - HA LEU 41 far 0 92 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (0.89, 3.64, 57.53 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 41 + HA LEU 41 OK 100 100 100 100 1.9-2.6 2806=100, 2.1/2813=50...(24) HB2 GLN 42 - HA LEU 41 far 0 63 0 - 5.7-6.6 QG1 VAL 49 - HA LEU 41 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (0.93, 3.64, 57.53 ppm; 3.41 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + HA LEU 41 OK 100 100 100 100 2.0-3.9 2813=76, 2.1/2806=69...(21) QD2 LEU 27 + HA LEU 41 OK 64 98 100 66 3.3-4.0 6533/8258=15...(9) QD1 LEU 27 + HA LEU 41 OK 30 99 40 76 4.1-5.3 6824/1603=25, 2813=21...(10) HB2 GLN 42 - HA LEU 41 far 0 92 0 - 5.7-6.6 QG2 VAL 115 - HA LEU 41 far 0 99 0 - 8.4-9.8 QG2 ILE 22 - HA LEU 41 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (8.54, 1.98, 41.64 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.2-3.6 944=100, 945/1.8=84...(16) H ARG 53 - HB2 LEU 55 far 0 64 0 - 4.9-5.7 H GLU 38 - HB2 LEU 41 far 0 81 0 - 5.1-7.4 H GLY 86 - HB2 LEU 55 far 0 50 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (3.64, 1.98, 41.64 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HA ILE 80 - HB2 LEU 55 far 0 62 0 - 7.5-8.6 HA LYS 46 - HB2 LEU 41 far 0 99 0 - 8.7-9.8 HA VAL 115 - HB2 LEU 41 far 0 68 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (1.98, 1.98, 41.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 41 + HB2 LEU 41 OK 100 100 - 100 HB2 LEU 55 + HB2 LEU 55 OK 50 50 - 100 Peak 2787 from cnoeabs.peaks (1.66, 1.98, 41.64 ppm; 3.47 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 41 + HB2 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 42 - HB2 LEU 41 far 12 83 15 - 4.0-6.6 HG3 GLN 42 - HB2 LEU 41 far 0 60 0 - 4.9-7.5 HG LEU 51 - HB2 LEU 41 far 0 78 0 - 7.0-8.9 HG LEU 27 - HB2 LEU 41 far 0 100 0 - 7.1-10.0 HG LEU 51 - HB2 LEU 55 far 0 43 0 - 7.5-8.3 HB ILE 34 - HB2 LEU 41 far 0 98 0 - 8.6-10.4 HG3 ARG 85 - HB2 LEU 55 far 0 59 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (1.83, 1.98, 41.64 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 63 + HB2 LEU 55 OK 52 58 95 95 3.8-5.1 2.1/8309=58, ~8310=46...(10) HB3 ARG 57 - HB2 LEU 55 far 0 47 0 - 6.5-8.6 HG3 ARG 53 - HB2 LEU 55 far 0 63 0 - 7.4-8.7 HB2 PRO 60 - HB2 LEU 55 far 0 32 0 - 8.6-10.4 HG12 ILE 22 - HB2 LEU 41 far 0 92 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2789 from cnoeabs.peaks (0.89, 1.98, 41.64 ppm; 3.69 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 GLN 42 - HB2 LEU 41 poor 16 63 35 73 4.1-6.0 4.0/170=32, 4778/4773=22...(7) QD1 LEU 117 - HB2 LEU 55 poor 14 47 60 51 3.7-5.3 ~7009=28, ~8297=11...(6) QD2 LEU 59 - HB2 LEU 55 far 0 62 0 - 6.1-8.0 QG1 VAL 49 - HB2 LEU 55 far 0 62 0 - 8.2-8.8 QD2 LEU 126 - HB2 LEU 55 far 0 51 0 - 9.4-13.1 HG13 ILE 80 - HB2 LEU 55 far 0 47 0 - 9.5-10.9 QD1 ILE 124 - HB2 LEU 55 far 0 64 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (0.93, 1.98, 41.64 ppm; 3.65 A): 4 out of 10 assignments used, quality = 1.00: * QD1 LEU 41 + HB2 LEU 41 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 55 + HB2 LEU 55 OK 64 64 100 100 3.2-3.2 3.1=100 QD1 ILE 63 + HB2 LEU 55 OK 60 61 100 99 2.7-3.8 8309=74, 8310/1.8=64...(12) HB2 GLN 42 + HB2 LEU 41 OK 25 92 35 76 4.1-6.0 174/4.2=43, 6773/6760=17...(7) QD2 LEU 27 - HB2 LEU 41 poor 20 98 20 - 4.0-6.3 QD1 LEU 117 - HB2 LEU 55 poor 16 42 55 72 3.7-5.3 ~7009=27, 3224/3.0=23...(8) QD1 LEU 27 - HB2 LEU 41 far 0 99 0 - 5.2-7.8 QG2 VAL 115 - HB2 LEU 41 far 0 99 0 - 7.1-8.0 QG2 VAL 49 - HB2 LEU 55 far 0 58 0 - 9.6-10.1 QG2 ILE 22 - HB2 LEU 41 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (8.54, 1.66, 41.64 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.4-3.6 4.1=100 H GLU 38 - HB3 LEU 41 far 0 81 0 - 5.2-7.5 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (3.64, 1.66, 41.64 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 46 - HB3 LEU 41 far 0 99 0 - 8.6-9.6 HA VAL 115 - HB3 LEU 41 far 0 68 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (1.98, 1.66, 41.64 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 45 + HB3 LEU 41 OK 64 97 70 95 3.0-5.8 8269/3.1=39, 8270/3.1=34...(18) HG LEU 114 - HB3 LEU 41 far 0 100 0 - 5.3-7.1 HB2 LYS 46 - HB3 LEU 41 far 0 92 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (1.66, 1.66, 41.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 41 + HB3 LEU 41 OK 100 100 - 100 Peak 2795 from cnoeabs.peaks (1.83, 1.66, 41.64 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 22 - HB3 LEU 41 far 0 92 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (0.89, 1.66, 41.64 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.4-3.2 3.1=100 HB2 GLN 42 - HB3 LEU 41 poor 17 63 40 69 4.0-6.4 951/4.2=28, 4778/4775=22...(6) HG13 ILE 80 - HB3 LEU 41 far 0 83 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (0.93, 1.66, 41.64 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 41 + HB3 LEU 41 OK 100 100 100 100 2.1-2.6 3.1=100 HB2 GLN 42 + HB3 LEU 41 OK 28 92 40 77 4.0-6.4 174/4.2=46, 6773/6762=24...(6) QD2 LEU 27 - HB3 LEU 41 poor 14 98 25 59 4.3-6.1 2783/3.0=21...(8) QD1 LEU 27 - HB3 LEU 41 far 0 99 0 - 5.5-7.3 QG2 VAL 115 - HB3 LEU 41 far 0 99 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (8.54, 1.83, 26.60 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HG LEU 41 OK 100 100 100 100 2.0-4.0 946=100, 2812/2.1=85...(15) H GLU 38 + HG LEU 41 OK 59 81 85 86 4.0-6.1 ~6005=31, ~6007=29...(7) Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (3.64, 1.83, 26.60 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + HG LEU 41 OK 100 100 100 100 2.7-3.7 4.3=100 HA VAL 115 - HG LEU 41 far 0 68 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (1.98, 1.83, 26.60 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 45 - HG LEU 41 far 0 97 0 - 5.3-8.1 HG LEU 114 - HG LEU 41 far 0 100 0 - 5.5-8.3 HB2 LYS 46 - HG LEU 41 far 0 92 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (1.66, 1.83, 26.60 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + HG LEU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 42 - HG LEU 41 far 0 83 0 - 5.9-8.0 HG3 GLN 42 - HG LEU 41 far 0 60 0 - 6.2-8.6 HB ILE 34 - HG LEU 41 far 0 98 0 - 6.6-8.5 HG LEU 27 - HG LEU 41 far 0 100 0 - 7.5-9.5 HG LEU 51 - HG LEU 41 far 0 78 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (1.83, 1.83, 26.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 41 + HG LEU 41 OK 100 100 - 100 Peak 2803 from cnoeabs.peaks (0.89, 1.83, 26.60 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 42 - HG LEU 41 far 0 63 0 - 5.3-8.0 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (0.93, 1.83, 26.60 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 41 + HG LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 27 - HG LEU 41 far 0 98 0 - 4.4-5.9 HB2 GLN 42 - HG LEU 41 far 0 92 0 - 5.3-8.0 QG2 VAL 115 - HG LEU 41 far 0 99 0 - 5.5-8.2 QD1 LEU 27 - HG LEU 41 far 0 99 0 - 5.7-7.9 QG2 ILE 22 - HG LEU 41 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (8.54, 0.89, 24.43 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.1-3.9 947=100, 2812/2.1=77...(17) H GLU 38 - QD2 LEU 41 far 4 81 5 - 4.3-6.1 Violated in 2 structures by 0.00 A. Peak 2806 from cnoeabs.peaks (3.64, 0.89, 24.43 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 41 + QD2 LEU 41 OK 100 100 100 100 1.9-2.6 2782=92, 2813/2.1=48...(23) HA VAL 115 - QD2 LEU 41 far 0 68 0 - 7.3-9.4 HA LYS 46 - QD2 LEU 41 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2807 from cnoeabs.peaks (1.98, 0.89, 24.43 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 45 + QD2 LEU 41 OK 27 97 30 94 3.8-6.8 8269=44, 8270/2.1=37...(17) HG LEU 114 - QD2 LEU 41 far 0 100 0 - 5.1-7.3 HB2 LYS 46 - QD2 LEU 41 far 0 92 0 - 8.5-10.0 HB2 MET 11 - QD2 LEU 41 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2808 from cnoeabs.peaks (1.66, 0.89, 24.43 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.4-3.2 3.1=100 HG LEU 27 - QD2 LEU 41 far 0 100 0 - 4.9-6.8 HB ILE 34 - QD2 LEU 41 far 0 98 0 - 5.3-7.7 HB3 GLN 42 - QD2 LEU 41 far 0 83 0 - 6.0-7.2 HG3 GLN 42 - QD2 LEU 41 far 0 60 0 - 6.2-8.0 HG LEU 51 - QD2 LEU 41 far 0 78 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (1.83, 0.89, 24.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 41 + QD2 LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 22 - QD2 LEU 41 far 0 92 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (0.89, 0.89, 24.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 41 + QD2 LEU 41 OK 100 100 - 100 Peak 2811 from cnoeabs.peaks (0.93, 0.89, 24.43 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 41 + QD2 LEU 41 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 27 + QD2 LEU 41 OK 30 98 95 32 2.5-4.1 6527/6754=9, 6533/6769=8...(7) QD1 LEU 27 - QD2 LEU 41 far 0 99 0 - 3.8-5.7 QG2 VAL 115 - QD2 LEU 41 far 0 99 0 - 5.6-7.4 HB2 GLN 42 - QD2 LEU 41 far 0 92 0 - 6.0-7.3 QG2 ILE 22 - QD2 LEU 41 far 0 99 0 - 6.9-7.9 QD1 LEU 117 - QD2 LEU 41 far 0 76 0 - 9.0-11.0 QG2 VAL 49 - QD2 LEU 41 far 0 96 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (8.54, 0.93, 24.55 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 41 + QD1 LEU 41 OK 100 100 100 100 3.1-3.8 948=84, 947/2.1=61...(15) H GLU 38 - QD1 LEU 41 far 8 81 10 - 3.5-6.8 H LEU 41 - QD1 LEU 27 far 0 70 0 - 6.0-7.1 H ARG 53 - QD1 LEU 27 far 0 70 0 - 8.0-9.0 H ARG 53 - QD1 LEU 41 far 0 100 0 - 9.8-13.0 H GLU 38 - QD1 LEU 27 far 0 49 0 - 9.9-11.1 Violated in 18 structures by 0.20 A. Peak 2813 from cnoeabs.peaks (3.64, 0.93, 24.55 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.0-3.9 2806/2.1=70, 4.1=61...(21) HA LEU 41 + QD1 LEU 27 OK 28 70 50 80 4.1-5.3 1603/6824=26...(11) HA VAL 115 - QD1 LEU 41 far 0 68 0 - 6.5-7.6 HA LYS 46 - QD1 LEU 41 far 0 99 0 - 8.5-10.1 HA LYS 46 - QD1 LEU 27 far 0 68 0 - 8.6-9.3 HA ILE 80 - QD1 LEU 41 far 0 99 0 - 9.9-12.3 Violated in 19 structures by 0.12 A. Peak 2814 from cnoeabs.peaks (1.98, 0.93, 24.55 ppm; 3.27 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 45 - QD1 LEU 41 far 5 97 5 - 3.2-6.2 HG LEU 114 - QD1 LEU 41 far 0 100 0 - 4.3-5.5 HG LEU 45 - QD1 LEU 27 far 0 64 0 - 4.7-6.9 HB2 LEU 41 - QD1 LEU 27 far 0 70 0 - 5.2-7.8 HB2 LYS 46 - QD1 LEU 27 far 0 59 0 - 7.4-8.9 HB2 LYS 46 - QD1 LEU 41 far 0 92 0 - 9.0-10.0 HG LEU 114 - QD1 LEU 27 far 0 70 0 - 9.1-10.2 HB2 MET 11 - QD1 LEU 41 far 0 100 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 2815 from cnoeabs.peaks (1.66, 0.93, 24.55 ppm; 2.91 A): 2 out of 12 assignments used, quality = 0.99: * HB3 LEU 41 + QD1 LEU 41 OK 98 100 100 98 2.1-2.6 3.1=80, 945/2812=31...(14) HG LEU 27 + QD1 LEU 27 OK 69 69 100 100 2.1-2.1 2.1=100 HG3 GLN 42 - QD1 LEU 41 far 0 60 0 - 4.9-8.1 HB3 GLN 42 - QD1 LEU 41 far 0 83 0 - 5.3-7.0 HB3 LEU 41 - QD1 LEU 27 far 0 70 0 - 5.5-7.3 HB ILE 34 - QD1 LEU 41 far 0 98 0 - 5.7-8.1 HG LEU 51 - QD1 LEU 41 far 0 78 0 - 6.0-9.0 HG LEU 27 - QD1 LEU 41 far 0 100 0 - 6.0-8.2 HG LEU 51 - QD1 LEU 27 far 0 48 0 - 6.9-7.7 HG3 GLN 42 - QD1 LEU 27 far 0 35 0 - 8.0-9.5 HB3 GLN 42 - QD1 LEU 27 far 0 51 0 - 8.3-9.1 HB ILE 34 - QD1 LEU 27 far 0 66 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 2816 from cnoeabs.peaks (1.83, 0.93, 24.55 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 41 + QD1 LEU 41 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 22 - QD1 LEU 27 far 0 59 0 - 5.5-6.3 HG LEU 41 - QD1 LEU 27 far 0 70 0 - 5.7-7.9 HG12 ILE 22 - QD1 LEU 41 far 0 92 0 - 6.1-8.5 HG3 ARG 53 - QD1 LEU 27 far 0 69 0 - 7.0-9.7 HB3 ARG 57 - QD1 LEU 27 far 0 51 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2817 from cnoeabs.peaks (0.89, 0.93, 24.55 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 41 + QD1 LEU 41 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 41 - QD1 LEU 27 far 0 70 0 - 3.8-5.7 HB2 GLN 42 - QD1 LEU 41 far 0 63 0 - 5.2-7.1 QG1 VAL 49 - QD1 LEU 27 far 0 67 0 - 5.8-7.1 HB2 GLN 42 - QD1 LEU 27 far 0 37 0 - 8.6-9.4 QD1 LEU 117 - QD1 LEU 41 far 0 83 0 - 8.9-10.3 HG13 ILE 80 - QD1 LEU 41 far 0 83 0 - 8.9-12.8 QG1 VAL 49 - QD1 LEU 41 far 0 99 0 - 9.4-11.8 HG13 ILE 80 - QD1 LEU 27 far 0 51 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (0.93, 0.93, 24.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 41 + QD1 LEU 41 OK 100 100 - 100 QD1 LEU 27 + QD1 LEU 27 OK 68 68 - 100 Peak 2819 from cnoeabs.peaks (8.05, 3.21, 60.03 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HA GLN 42 OK 100 100 100 100 2.7-2.8 3.0=100 H SER 112 - HA GLN 42 far 0 85 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (3.21, 3.21, 60.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HA GLN 42 OK 100 100 - 100 Peak 2821 from cnoeabs.peaks (0.92, 3.21, 60.03 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 42 + HA GLN 42 OK 100 100 100 100 2.3-2.6 3.0=100 QD1 LEU 41 - HA GLN 42 far 0 92 0 - 5.1-5.8 QD2 LEU 41 - HA GLN 42 far 0 63 0 - 5.3-6.0 QD2 LEU 27 - HA GLN 42 far 0 99 0 - 6.6-7.7 QD1 LEU 27 - HA GLN 42 far 0 98 0 - 7.0-7.9 QG2 VAL 115 - HA GLN 42 far 0 99 0 - 9.4-10.2 QG2 VAL 49 - HA GLN 42 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (1.64, 3.21, 60.03 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 42 + HA GLN 42 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 + HA GLN 42 OK 71 83 90 95 3.8-4.7 4775/4770=40, 171/3.0=31...(15) HG LEU 101 - HA GLN 42 poor 18 89 20 - 4.5-5.9 HG LEU 51 - HA GLN 42 far 0 100 0 - 6.1-7.3 HG LEU 27 - HA GLN 42 far 0 90 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2823 from cnoeabs.peaks (1.76, 3.21, 60.03 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + HA GLN 42 OK 100 100 100 100 2.7-4.2 2844=100, 1.8/2852=74...(20) HB2 LEU 45 + HA GLN 42 OK 99 99 100 100 2.0-2.7 6032=99, 3.1/6786=42...(12) HB3 LYS 46 - HA GLN 42 far 5 99 5 - 4.7-6.7 HB2 PRO 37 - HA GLN 42 far 0 65 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2824 from cnoeabs.peaks (1.69, 3.21, 60.03 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HA GLN 42 OK 100 100 100 100 2.3-3.9 2852=86, 1.8/2844=69...(21) HB3 LEU 41 + HA GLN 42 OK 44 60 80 92 3.8-4.7 954/3.0=38, ~170=25...(15) Violated in 0 structures by 0.00 A. Peak 2825 from cnoeabs.peaks (6.76, 3.21, 60.03 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HA GLN 42 OK 99 100 100 99 3.1-5.0 3.5/2844=63, 3.5/2852=62...(8) HZ PHE 107 + HA GLN 42 OK 93 97 95 100 3.5-5.2 4770=97, 2.2/4784=86...(18) H VAL 110 - HA GLN 42 far 0 71 0 - 7.3-7.8 Violated in 2 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (8.05, 0.92, 27.10 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.2-3.6 951=100, 2835/1.8=72...(18) H SER 112 - HB2 GLN 42 far 0 85 0 - 9.6-11.0 Violated in 3 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (3.21, 0.92, 27.10 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (0.92, 0.92, 27.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 42 + HB2 GLN 42 OK 100 100 - 100 Peak 2830 from cnoeabs.peaks (1.64, 0.92, 27.10 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HB2 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 41 - HB2 GLN 42 far 0 83 0 - 4.0-6.4 HG LEU 101 - HB2 GLN 42 far 0 89 0 - 4.3-7.8 HG LEU 51 - HB2 GLN 42 far 0 100 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (1.76, 0.92, 27.10 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 45 - HB2 GLN 42 far 10 99 10 - 3.9-5.3 HB3 LYS 46 - HB2 GLN 42 far 0 99 0 - 4.7-8.1 HB2 PRO 37 - HB2 GLN 42 far 0 65 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 2832 from cnoeabs.peaks (1.69, 0.92, 27.10 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 42 + HB2 GLN 42 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 41 - HB2 GLN 42 far 9 60 15 - 4.0-6.4 Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (6.76, 0.92, 27.10 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HB2 GLN 42 OK 100 100 100 100 1.9-4.7 4.4=100 HZ PHE 107 + HB2 GLN 42 OK 78 97 80 100 3.6-6.1 4770/3.0=72, 2.2/6773=71...(18) H VAL 110 - HB2 GLN 42 far 0 71 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 2835 from cnoeabs.peaks (8.05, 1.64, 27.10 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.2-3.6 951/1.8=82, 4.0=70...(18) H GLN 42 - HG LEU 101 far 0 46 0 - 7.1-8.6 H SER 112 - HB3 GLN 42 far 0 85 0 - 9.0-12.2 H SER 78 - HG LEU 101 far 0 33 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (3.21, 1.64, 27.10 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 42 - HG LEU 101 poor 11 46 25 - 4.5-5.9 HB3 PHE 83 - HG LEU 101 far 0 45 0 - 9.1-10.2 HD2 ARG 81 - HG LEU 101 far 0 40 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (0.92, 1.64, 27.10 ppm; 2.95 A): 1 out of 17 assignments used, quality = 1.00: * HB2 GLN 42 + HB3 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 42 - HG LEU 101 far 0 46 0 - 4.3-7.8 QD1 LEU 41 - HB3 GLN 42 far 0 92 0 - 5.3-7.0 QG2 ILE 22 - HG2 PRO 30 far 0 43 0 - 5.5-6.7 QD2 LEU 41 - HB3 GLN 42 far 0 63 0 - 6.0-7.2 QD2 LEU 27 - HG2 PRO 30 far 0 44 0 - 6.0-6.8 QD2 LEU 41 - HG2 PRO 30 far 0 22 0 - 6.3-8.1 QD1 LEU 27 - HG2 PRO 30 far 0 42 0 - 7.1-8.2 QD2 LEU 27 - HB3 GLN 42 far 0 99 0 - 8.0-9.0 QD1 LEU 41 - HG LEU 101 far 0 37 0 - 8.0-10.0 QD1 LEU 27 - HB3 GLN 42 far 0 98 0 - 8.3-9.1 QG2 VAL 49 - HG LEU 101 far 0 45 0 - 8.4-9.4 QD1 LEU 41 - HG2 PRO 30 far 0 37 0 - 8.5-10.0 QD2 LEU 41 - HG LEU 101 far 0 23 0 - 8.9-10.4 QG2 VAL 115 - HB3 GLN 42 far 0 99 0 - 9.4-11.6 QD1 LEU 27 - HG LEU 101 far 0 42 0 - 9.4-10.7 QD2 LEU 27 - HG LEU 101 far 0 44 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2838 from cnoeabs.peaks (1.64, 1.64, 27.10 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 42 + HB3 GLN 42 OK 100 100 - 100 HG LEU 101 + HG LEU 101 OK 35 35 - 100 HG2 PRO 30 + HG2 PRO 30 OK 28 28 - 100 Peak 2839 from cnoeabs.peaks (1.76, 1.64, 27.10 ppm; 2.97 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.2-3.0 2846=96, 1.8/2840=68...(12) HG3 PRO 30 + HG2 PRO 30 OK 45 45 100 100 1.8-1.8 1.8=100 HB2 LEU 45 - HG LEU 101 far 7 44 15 - 3.6-5.1 HB2 LEU 45 - HB3 GLN 42 far 0 99 0 - 4.3-5.5 HG2 GLN 42 - HG LEU 101 far 0 46 0 - 4.4-7.9 HB3 LYS 46 - HG LEU 101 far 0 43 0 - 4.4-6.1 HB2 LYS 32 - HG2 PRO 30 far 0 24 0 - 5.0-8.1 HB3 LYS 46 - HB3 GLN 42 far 0 99 0 - 5.3-8.0 HB2 PRO 37 - HG2 PRO 30 far 0 24 0 - 6.9-10.2 HB2 PRO 37 - HB3 GLN 42 far 0 65 0 - 8.1-9.9 HD3 LYS 109 - HG LEU 101 far 0 44 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (1.69, 1.64, 27.10 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 42 + HB3 GLN 42 OK 100 100 100 100 2.2-3.0 3.0=92, 1.8/2846=64...(14) HG3 GLN 42 - HG LEU 101 far 2 46 5 - 3.8-7.3 HB3 LEU 41 - HB3 GLN 42 far 0 60 0 - 4.3-6.3 HB3 LEU 41 - HG LEU 101 far 0 21 0 - 7.8-9.5 HB3 LEU 77 - HG LEU 101 far 0 25 0 - 8.5-9.8 Violated in 2 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (6.76, 1.64, 27.10 ppm; 4.82 A): 3 out of 7 assignments used, quality = 1.00: * HE21 GLN 42 + HB3 GLN 42 OK 100 100 100 100 1.9-5.4 4.4=100 HZ PHE 107 + HB3 GLN 42 OK 78 97 80 100 4.2-6.4 4770/3.0=75...(15) HE21 GLN 42 + HG LEU 101 OK 43 46 95 99 3.6-7.1 7722/2.1=93, ~7723=61...(5) H VAL 110 - HB3 GLN 42 far 0 71 0 - 6.3-9.6 H VAL 110 - HG LEU 101 far 0 26 0 - 7.8-8.3 HZ PHE 107 - HG LEU 101 far 0 42 0 - 8.4-9.4 HD22 ASN 99 - HG LEU 101 far 0 45 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (8.05, 1.76, 33.51 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.5-4.6 951/3.0=79, 2851/1.8=78...(12) H GLN 42 - HB3 LYS 46 far 0 72 0 - 6.5-8.5 H SER 112 - HG2 GLN 42 far 0 85 0 - 9.6-12.5 Violated in 13 structures by 0.13 A. Peak 2844 from cnoeabs.peaks (3.21, 1.76, 33.51 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.7-4.2 3.9=96, 2852/1.8=73...(20) HA GLN 42 - HB3 LYS 46 far 4 72 5 - 4.7-6.7 HD3 ARG 71 - HB3 LYS 46 far 0 40 0 - 7.6-15.5 HD2 ARG 71 - HB3 LYS 46 far 0 68 0 - 8.1-15.9 Violated in 8 structures by 0.05 A. Peak 2845 from cnoeabs.peaks (0.92, 1.76, 33.51 ppm; 3.59 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 42 - HB3 LYS 46 far 0 72 0 - 4.7-8.1 QD1 LEU 41 - HG2 GLN 42 far 0 92 0 - 5.2-8.2 QD2 LEU 41 - HG2 GLN 42 far 0 63 0 - 6.4-8.2 QG2 VAL 49 - HB3 LYS 46 far 0 71 0 - 6.6-8.6 QD1 LEU 27 - HB3 LYS 46 far 0 68 0 - 7.6-8.8 QD2 LEU 27 - HG2 GLN 42 far 0 99 0 - 8.0-10.1 QD1 LEU 41 - HB3 LYS 46 far 0 60 0 - 8.1-10.8 QD2 LEU 27 - HB3 LYS 46 far 0 70 0 - 8.3-10.1 QD1 LEU 27 - HG2 GLN 42 far 0 98 0 - 8.3-10.3 QD2 LEU 41 - HB3 LYS 46 far 0 38 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 2846 from cnoeabs.peaks (1.64, 1.76, 33.51 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 41 - HG2 GLN 42 far 0 83 0 - 4.2-8.1 HG LEU 101 - HG2 GLN 42 far 0 89 0 - 4.4-7.9 HG LEU 101 - HB3 LYS 46 far 0 57 0 - 4.4-6.1 HB3 GLN 42 - HB3 LYS 46 far 0 72 0 - 5.3-8.0 HG LEU 51 - HB3 LYS 46 far 0 71 0 - 7.5-8.4 HG LEU 51 - HG2 GLN 42 far 0 100 0 - 8.1-10.8 HB3 LEU 41 - HB3 LYS 46 far 0 52 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (1.76, 1.76, 33.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 42 + HG2 GLN 42 OK 100 100 - 100 HB3 LYS 46 + HB3 LYS 46 OK 68 68 - 100 Peak 2848 from cnoeabs.peaks (1.69, 1.76, 33.51 ppm; 2.55 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 42 + HG2 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 42 - HB3 LYS 46 far 0 72 0 - 3.8-8.7 HB3 LEU 41 - HG2 GLN 42 far 0 60 0 - 4.2-8.1 HB3 LEU 41 - HB3 LYS 46 far 0 36 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (6.76, 1.76, 33.51 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.1-3.9 3.5=100 HE21 GLN 42 - HB3 LYS 46 far 7 72 10 - 4.3-6.7 HZ PHE 107 - HG2 GLN 42 far 0 97 0 - 4.8-7.0 H VAL 110 - HG2 GLN 42 far 0 71 0 - 6.7-9.6 HZ PHE 107 - HB3 LYS 46 far 0 67 0 - 9.1-11.5 Violated in 1 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (6.62, 1.76, 33.51 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 42 + HG2 GLN 42 OK 100 100 100 100 2.4-4.1 3.5=100 HE22 GLN 42 - HB3 LYS 46 far 7 72 10 - 3.7-7.6 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (8.05, 1.69, 33.51 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.3-4.4 951/3.0=77, 2843/1.8=75...(13) Violated in 15 structures by 0.15 A. Peak 2852 from cnoeabs.peaks (3.21, 1.69, 33.51 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.3-3.9 3.9=99, 2844/1.8=75...(22) Violated in 1 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (0.92, 1.69, 33.51 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.6-3.0 3.0=100 QD1 LEU 41 - HG3 GLN 42 far 0 92 0 - 4.9-8.1 QD2 LEU 41 - HG3 GLN 42 far 0 63 0 - 6.2-8.0 QD2 LEU 27 - HG3 GLN 42 far 0 99 0 - 7.9-9.5 QD1 LEU 27 - HG3 GLN 42 far 0 98 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (1.64, 1.69, 33.51 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 101 - HG3 GLN 42 far 4 89 5 - 3.8-7.3 HB3 LEU 41 - HG3 GLN 42 far 4 83 5 - 3.8-7.7 HG LEU 51 - HG3 GLN 42 far 0 100 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (1.76, 1.69, 33.51 ppm; 2.58 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 42 + HG3 GLN 42 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 46 - HG3 GLN 42 far 0 99 0 - 3.8-8.7 HB2 LEU 45 - HG3 GLN 42 far 0 99 0 - 3.9-6.2 HB2 PRO 37 - HG3 GLN 42 far 0 65 0 - 7.6-11.9 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (1.69, 1.69, 33.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 42 + HG3 GLN 42 OK 100 100 - 100 Peak 2857 from cnoeabs.peaks (6.76, 1.69, 33.51 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.1-3.7 3.5=100 HZ PHE 107 - HG3 GLN 42 far 0 97 0 - 4.7-7.2 H VAL 110 - HG3 GLN 42 far 0 71 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (6.62, 1.69, 33.51 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 42 + HG3 GLN 42 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (7.50, 3.92, 54.55 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + HA ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 104 - HA ALA 43 far 0 81 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (3.92, 3.92, 54.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 Peak 2861 from cnoeabs.peaks (1.34, 3.92, 54.55 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 46 - HA ALA 43 far 0 100 0 - 4.4-5.5 HG2 LYS 46 - HA ALA 43 far 0 100 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (7.50, 1.34, 17.95 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + QB ALA 43 OK 100 100 100 100 2.0-2.1 959=100, 183/185=35...(12) H GLY 104 - QB ALA 43 far 0 81 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (3.92, 1.34, 17.95 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 34 - QB ALA 43 far 0 89 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (1.34, 1.34, 17.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 2865 from cnoeabs.peaks (7.95, 4.07, 60.94 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HA SER 44 OK 100 100 100 100 2.8-2.9 2.9=100 H ASP 47 + HA SER 44 OK 28 73 90 43 3.7-4.6 4.6/6819=23, 186/3.6=12...(4) Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (4.07, 4.07, 60.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HA SER 44 OK 100 100 - 100 Peak 2867 from cnoeabs.peaks (3.46, 4.07, 60.94 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 44 + HA SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 18 - HA SER 44 far 0 76 0 - 9.4-10.4 HD3 PRO 70 - HA SER 44 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (3.50, 4.07, 60.94 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA SER 44 OK 100 100 100 100 2.5-3.0 3.0=100 HA VAL 18 - HA SER 44 far 0 87 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (7.95, 3.46, 62.81 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + HB2 SER 44 OK 100 100 100 100 2.6-3.6 4.0=100 H ASP 47 - HB2 SER 44 far 0 73 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 2870 from cnoeabs.peaks (4.07, 3.46, 62.81 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 44 + HB2 SER 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (3.46, 3.46, 62.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 44 + HB2 SER 44 OK 100 100 - 100 Peak 2872 from cnoeabs.peaks (3.50, 3.46, 62.81 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HB2 SER 44 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 18 - HB2 SER 44 far 0 87 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (7.95, 3.50, 62.81 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + HB3 SER 44 OK 100 100 100 100 2.1-2.6 4.0=100 H ASP 47 - HB3 SER 44 far 0 73 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (4.07, 3.50, 62.81 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.5-3.0 3.0=100 HA TYR 102 - HB3 SER 44 far 0 81 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (3.46, 3.50, 62.81 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 44 + HB3 SER 44 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 18 - HB3 SER 44 far 0 76 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (3.50, 3.50, 62.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 44 + HB3 SER 44 OK 100 100 - 100 Peak 2877 from cnoeabs.peaks (7.78, 4.59, 54.09 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 48 + HA LEU 45 OK 60 89 100 67 3.1-3.6 208=28, 2891/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (4.59, 4.59, 54.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 Peak 2879 from cnoeabs.peaks (1.75, 4.59, 54.09 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LYS 46 - HA LEU 45 far 0 100 0 - 5.5-6.0 HG2 GLN 42 - HA LEU 45 far 0 99 0 - 6.5-9.3 HB2 ARG 53 - HA LEU 45 far 0 96 0 - 7.9-10.4 HB VAL 66 - HA LEU 45 far 0 99 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 2880 from cnoeabs.peaks (1.45, 4.59, 54.09 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 LEU 101 - HA LEU 45 far 0 97 0 - 7.2-8.0 HD2 LYS 46 - HA LEU 45 far 0 99 0 - 8.3-8.7 QB ALA 98 - HA LEU 45 far 0 65 0 - 8.4-9.1 QB ALA 14 - HA LEU 45 far 0 92 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (1.97, 4.59, 54.09 ppm; 4.99 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.1 3.6=100 HB2 LYS 46 + HA LEU 45 OK 47 68 70 99 5.6-5.9 194/3.6=88, ~6856=34...(11) HB2 LEU 41 - HA LEU 45 far 5 97 5 - 5.9-7.9 HG LEU 114 - HA LEU 45 far 0 99 0 - 7.8-9.2 HB2 LEU 55 - HA LEU 45 far 0 60 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2882 from cnoeabs.peaks (0.55, 4.59, 54.09 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.97: * QD2 LEU 45 + HA LEU 45 OK 97 100 100 97 2.0-3.8 2906=69, 969/3.0=46...(11) QG1 VAL 50 - HA LEU 45 lone 6 96 40 14 3.8-4.8 2906=7, 2903/3.6=5, 2905/3.0=3 QD2 LEU 77 - HA LEU 45 far 0 87 0 - 8.3-9.5 Violated in 3 structures by 0.06 A. Peak 2883 from cnoeabs.peaks (0.65, 4.59, 54.09 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-4.0 4.0=100 QD1 LEU 51 + HA LEU 45 OK 50 76 100 67 3.1-4.0 2897/3.0=28, 2890/3.0=26...(5) QD1 LEU 21 - HA LEU 45 far 0 98 0 - 5.1-5.8 QG2 VAL 26 - HA LEU 45 far 0 83 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (7.78, 1.75, 43.18 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.2-2.7 4.0=100 H GLY 48 - HB2 LEU 45 far 0 89 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (4.59, 1.75, 43.18 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASP 47 - HB2 LEU 45 far 0 93 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (1.75, 1.75, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 2887 from cnoeabs.peaks (1.45, 1.75, 43.18 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 101 - HB2 LEU 45 far 0 97 0 - 5.3-6.7 HD2 LYS 46 - HB2 LEU 45 far 0 99 0 - 7.1-8.2 QB ALA 98 - HB2 LEU 45 far 0 65 0 - 7.5-9.2 QB ALA 14 - HB2 LEU 45 far 0 92 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 2888 from cnoeabs.peaks (1.97, 1.75, 43.18 ppm; 4.17 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 46 + HB2 LEU 45 OK 54 68 90 88 4.5-5.8 194/4.3=58, 3.0/2922=32...(7) HB2 LEU 41 + HB2 LEU 45 OK 46 97 50 95 4.5-6.2 2916/3.1=32, ~8269=27...(15) HG LEU 114 - HB2 LEU 45 far 0 99 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (0.55, 1.75, 43.18 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 50 - HB2 LEU 45 far 0 96 0 - 5.4-6.7 QD2 LEU 77 - HB2 LEU 45 far 0 87 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (0.65, 1.75, 43.18 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 51 + HB2 LEU 45 OK 61 76 90 90 3.6-4.9 2897/1.8=30, ~6842=20...(16) QD1 LEU 21 - HB2 LEU 45 far 0 98 0 - 5.8-6.3 QG2 VAL 26 - HB2 LEU 45 far 0 83 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (7.78, 1.45, 43.18 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB3 LEU 45 OK 100 100 100 100 3.5-3.7 4.0=100 H GLY 48 + HB3 LEU 45 OK 61 89 95 73 4.4-5.4 2877/3.0=25, 207/203=21...(7) Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (4.59, 1.45, 43.18 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-2.7 3.0=100 HA ASP 47 - HB3 LEU 45 far 0 93 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (1.75, 1.45, 43.18 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 42 - HB3 LEU 45 far 0 99 0 - 5.1-8.6 HB3 LYS 46 - HB3 LEU 45 far 0 100 0 - 5.9-6.7 HB2 ARG 53 - HB3 LEU 45 far 0 96 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2894 from cnoeabs.peaks (1.45, 1.45, 43.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 2895 from cnoeabs.peaks (1.97, 1.45, 43.18 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 46 - HB3 LEU 45 poor 14 68 20 - 5.1-6.6 HB2 LEU 41 - HB3 LEU 45 far 0 97 0 - 5.5-7.4 HG LEU 114 - HB3 LEU 45 far 0 99 0 - 6.3-7.3 HB2 LEU 55 - HB3 LEU 45 far 0 60 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (0.55, 1.45, 43.18 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-2.4 3.1=100 QG1 VAL 50 - HB3 LEU 45 far 0 96 0 - 5.2-6.6 QD2 LEU 77 - HB3 LEU 45 far 0 87 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 2897 from cnoeabs.peaks (0.65, 1.45, 43.18 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 51 + HB3 LEU 45 OK 68 76 100 90 2.3-3.4 2890/1.8=28, ~6842=19...(17) QD1 LEU 21 - HB3 LEU 45 far 0 98 0 - 5.5-6.6 QG2 VAL 26 - HB3 LEU 45 far 0 83 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (7.78, 1.97, 25.89 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HG LEU 45 OK 100 100 100 100 2.0-4.4 970/2.1=81, 968=81...(12) H GLY 48 - HG LEU 45 far 0 89 0 - 5.4-6.5 Violated in 2 structures by 0.01 A. Peak 2900 from cnoeabs.peaks (1.75, 1.97, 25.89 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 42 - HG LEU 45 far 0 99 0 - 6.0-8.1 HB3 LYS 46 - HG LEU 45 far 0 100 0 - 6.3-8.0 HB2 ARG 53 - HG LEU 45 far 0 96 0 - 8.5-11.8 HB2 LEU 117 - HG LEU 45 far 0 83 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (1.45, 1.97, 25.89 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 14 - HG LEU 45 far 0 92 0 - 6.9-8.6 HB3 LEU 101 - HG LEU 45 far 0 97 0 - 7.1-8.6 QB ALA 98 - HG LEU 45 far 0 65 0 - 8.9-10.6 HD2 LYS 46 - HG LEU 45 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.97, 1.97, 25.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 Peak 2903 from cnoeabs.peaks (0.55, 1.97, 25.89 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 50 - HG LEU 45 poor 13 96 45 31 3.9-5.0 ~3055=10, ~3059=8...(7) QD2 LEU 77 - HG LEU 45 far 0 87 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (0.65, 1.97, 25.89 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 21 + HG LEU 45 OK 22 98 60 37 3.7-5.0 6754/8269=16, ~6511=8...(6) QD1 LEU 51 - HG LEU 45 far 11 76 15 - 3.2-5.3 QG2 VAL 26 - HG LEU 45 far 0 83 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 2905 from cnoeabs.peaks (7.78, 0.55, 21.35 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 45 + QD2 LEU 45 OK 100 100 100 100 3.3-4.1 969=100, 970/2.1=85...(12) H GLY 48 + QD2 LEU 45 OK 54 89 85 71 4.5-6.2 6879/8153=36...(6) H LEU 45 - QG1 VAL 50 poor 13 78 30 56 4.8-6.1 3.6/6828=23, 188/6830=21...(5) H GLY 48 - QG1 VAL 50 far 0 63 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 2906 from cnoeabs.peaks (4.59, 0.55, 21.35 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-3.8 2882=95, 3.0/969=55...(11) HA LEU 45 - QG1 VAL 50 lone 9 78 80 15 3.8-4.8 3.6/2903=6, 2882=5, 3.0/2905=4 HA ASP 47 - QD2 LEU 45 far 0 93 0 - 7.3-8.7 HA ASP 47 - QG1 VAL 50 far 0 68 0 - 7.9-8.8 HA TRP 20 - QG1 VAL 50 far 0 78 0 - 8.3-9.0 HA TRP 20 - QD2 LEU 45 far 0 100 0 - 9.4-10.7 Violated in 3 structures by 0.01 A. Peak 2907 from cnoeabs.peaks (1.75, 0.55, 21.35 ppm; 3.74 A): 2 out of 17 assignments used, quality = 1.00: * HB2 LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 ARG 53 + QG1 VAL 50 OK 32 71 50 91 3.5-5.3 6046/3.2=42, ~6047=30...(8) HG2 GLN 42 - QD2 LEU 45 far 0 99 0 - 4.7-8.2 HB2 LEU 45 - QG1 VAL 50 far 0 78 0 - 5.4-6.7 HB2 ARG 53 - QD2 LEU 45 far 0 96 0 - 6.4-10.2 HB3 LYS 46 - QD2 LEU 45 far 0 100 0 - 6.6-7.3 HB2 LEU 117 - QD2 LEU 45 far 0 83 0 - 7.2-8.3 HB VAL 66 - QG1 VAL 50 far 0 76 0 - 7.2-10.8 HG LEU 117 - QD2 LEU 45 far 0 98 0 - 7.7-8.7 HB3 LYS 46 - QG1 VAL 50 far 0 78 0 - 8.1-9.2 HG LEU 117 - QG1 VAL 50 far 0 74 0 - 8.2-9.1 HB2 LEU 117 - QG1 VAL 50 far 0 58 0 - 9.1-9.8 HG2 GLN 42 - QG1 VAL 50 far 0 76 0 - 9.2-11.5 HD3 LYS 109 - QD2 LEU 45 far 0 96 0 - 9.2-11.8 HG3 PRO 30 - QG1 VAL 50 far 0 73 0 - 9.3-11.4 HD2 LYS 109 - QD2 LEU 45 far 0 98 0 - 9.7-12.5 HB VAL 66 - QD2 LEU 45 far 0 99 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (1.45, 0.55, 21.35 ppm; 3.82 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.3-2.4 3.1=100 HB3 LEU 45 - QG1 VAL 50 far 0 78 0 - 5.2-6.6 HG3 ARG 57 - QG1 VAL 50 far 0 63 0 - 5.5-7.5 HB3 LEU 101 - QD2 LEU 45 far 0 97 0 - 5.5-7.0 QB ALA 14 - QD2 LEU 45 far 0 92 0 - 5.6-7.5 HG LEU 24 - QG1 VAL 50 far 0 78 0 - 6.9-7.9 QB ALA 98 - QD2 LEU 45 far 0 65 0 - 7.5-8.3 HD2 LYS 46 - QD2 LEU 45 far 0 99 0 - 7.9-9.3 QB ALA 14 - QG1 VAL 50 far 0 66 0 - 8.0-9.4 HG3 ARG 57 - QD2 LEU 45 far 0 89 0 - 8.2-11.0 HG LEU 24 - QD2 LEU 45 far 0 100 0 - 8.7-10.9 HB3 LEU 101 - QG1 VAL 50 far 0 72 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2909 from cnoeabs.peaks (1.97, 0.55, 21.35 ppm; 3.40 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 41 + QD2 LEU 45 OK 39 97 45 89 3.3-5.7 2916/2.1=31, ~8269=22...(15) HG LEU 114 - QD2 LEU 45 poor 13 99 35 37 3.4-5.3 6933/6842=10, 2916/2.1=9...(6) HG LEU 45 - QG1 VAL 50 poor 9 78 35 32 3.9-5.0 2903=10, ~3055=9...(7) HB2 LEU 41 - QG1 VAL 50 far 0 72 0 - 5.1-8.2 HB2 LYS 46 - QD2 LEU 45 far 0 68 0 - 6.2-7.1 HB2 LEU 55 - QG1 VAL 50 far 0 40 0 - 6.9-7.6 HB2 LEU 55 - QD2 LEU 45 far 0 60 0 - 7.2-8.9 HG LEU 114 - QG1 VAL 50 far 0 75 0 - 7.2-8.3 HB2 LYS 46 - QG1 VAL 50 far 0 46 0 - 8.1-9.4 HB3 PRO 68 - QG1 VAL 50 far 0 72 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (0.55, 0.55, 21.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QG1 VAL 50 + QG1 VAL 50 OK 71 71 - 100 Peak 2911 from cnoeabs.peaks (0.65, 0.55, 21.35 ppm; 2.54 A): 5 out of 10 assignments used, quality = 1.00: * QD1 LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 51 + QD2 LEU 45 OK 42 76 75 73 2.8-3.5 2.1/6842=23, 2.1/6845=17...(17) QD1 LEU 21 + QG1 VAL 50 OK 41 74 100 55 2.3-3.4 2.1/6511=17, 8282/2.1=13...(8) QG2 VAL 26 + QG1 VAL 50 OK 38 58 100 66 1.8-2.4 8282/2.1=17, 2.1/8535=16...(15) QD1 LEU 21 + QD2 LEU 45 OK 23 98 85 27 2.3-4.1 6416/8283=11, 2904/2.1=7...(7) QD1 LEU 45 - QG1 VAL 50 far 12 78 15 - 2.5-5.7 QG2 VAL 26 - QD2 LEU 45 far 0 83 0 - 4.3-6.6 QD1 LEU 51 - QG1 VAL 50 far 0 52 0 - 5.3-5.8 QD2 LEU 24 - QG1 VAL 50 far 0 62 0 - 6.5-7.1 QD2 LEU 24 - QD2 LEU 45 far 0 87 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (7.78, 0.65, 25.76 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.9 970=100, 969/2.1=74...(11) H GLY 48 - QD1 LEU 45 far 0 89 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (4.59, 0.65, 25.76 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.3-4.0 4.0=100 HA ASP 47 - QD1 LEU 45 far 0 93 0 - 7.6-8.8 HA TRP 20 - QD1 LEU 45 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (1.75, 0.65, 25.76 ppm; 3.51 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.5 3.1=100 HG2 GLN 42 - QD1 LEU 45 far 5 99 5 - 4.2-6.2 HB3 LYS 46 - QD1 LEU 45 far 0 100 0 - 6.0-7.0 HB2 ARG 53 - QD1 LEU 45 far 0 96 0 - 7.3-11.0 HB2 LEU 117 - QD1 LEU 45 far 0 83 0 - 7.9-9.0 HG LEU 117 - QD1 LEU 45 far 0 98 0 - 8.7-9.5 HD3 LYS 109 - QD1 LEU 45 far 0 96 0 - 9.1-12.1 HD2 LYS 109 - QD1 LEU 45 far 0 98 0 - 9.2-12.8 HB VAL 66 - QD1 LEU 45 far 0 99 0 - 9.2-14.3 HG3 PRO 30 - QD1 LEU 45 far 0 97 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (1.45, 0.65, 25.76 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.4-3.2 3.1=100 QB ALA 14 - QD1 LEU 45 far 0 92 0 - 4.9-6.1 HB3 LEU 101 - QD1 LEU 45 far 0 97 0 - 5.2-7.5 QB ALA 98 - QD1 LEU 45 far 0 65 0 - 7.3-9.1 HD2 LYS 46 - QD1 LEU 45 far 0 99 0 - 7.8-9.1 HG3 ARG 57 - QD1 LEU 45 far 0 89 0 - 9.4-12.5 HG LEU 24 - QD1 LEU 45 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (1.97, 0.65, 25.76 ppm; 3.07 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 41 + QD1 LEU 45 OK 89 97 100 93 2.0-3.8 4773/4780=29...(17) HG LEU 114 + QD1 LEU 45 OK 25 99 80 31 3.3-5.3 7232/7876=6, 7818/4797=6...(7) HB2 LYS 46 - QD1 LEU 45 far 0 68 0 - 5.8-7.1 HB2 LEU 55 - QD1 LEU 45 far 0 60 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (0.55, 0.65, 25.76 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 50 - QD1 LEU 45 far 14 96 15 - 2.5-5.7 QD2 LEU 77 - QD1 LEU 45 far 0 87 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (0.65, 0.65, 25.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 Peak 2919 from cnoeabs.peaks (6.90, 3.64, 60.95 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 46 + HA LYS 46 OK 100 100 100 100 2.7-2.8 2.9=100 QE TYR 102 - HA LYS 46 far 6 63 10 - 3.9-5.8 Violated in 0 structures by 0.00 A. Peak 2920 from cnoeabs.peaks (3.64, 3.64, 60.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 46 + HA LYS 46 OK 100 100 - 100 Peak 2921 from cnoeabs.peaks (2.00, 3.64, 60.95 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 46 + HA LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 45 - HA LYS 46 far 0 68 0 - 6.2-6.6 HB2 LEU 41 - HA LYS 46 far 0 92 0 - 8.7-9.8 HB3 GLN 103 - HA LYS 46 far 0 92 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (1.75, 3.64, 60.95 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + HA LYS 46 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 45 + HA LYS 46 OK 87 100 90 97 4.1-4.7 6839/6859=44, ~977=34...(13) HG2 GLN 42 - HA LYS 46 far 10 99 10 - 4.5-7.9 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (1.33, 3.64, 60.95 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 46 + HA LYS 46 OK 100 100 100 100 2.6-3.2 3.9=74, 2.9/2926=36...(26) HG3 LYS 46 + HA LYS 46 OK 100 100 100 100 2.3-3.4 3.9=74, 2.9/2926=36...(27) QB ALA 43 - HA LYS 46 far 0 100 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (1.33, 3.64, 60.95 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + HA LYS 46 OK 100 100 100 100 2.6-3.2 3.9=74, 2.9/2926=36...(26) * HG3 LYS 46 + HA LYS 46 OK 100 100 100 100 2.3-3.4 3.9=74, 2.9/2926=36...(27) QB ALA 43 - HA LYS 46 far 0 100 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (1.46, 3.64, 60.95 ppm; 4.12 A): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 46 + HA LYS 46 OK 100 100 100 100 4.2-4.9 1.8/2926=62, 2970=60...(26) HB3 LEU 45 + HA LYS 46 OK 98 99 100 99 4.1-4.9 977/2.9=65, 6840/6859=54...(15) HB3 LEU 101 + HA LYS 46 OK 58 85 70 98 4.3-5.5 3.1/6859=68, 3.0/6860=66...(13) Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (1.53, 3.64, 60.95 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HA LYS 46 OK 100 100 100 100 4.2-4.5 2980=97, 1.8/2970=74...(25) Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (6.90, 2.00, 33.20 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.1-3.0 973=100, 2939/1.8=70...(25) QE TYR 102 - HB2 LYS 46 far 0 63 0 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (3.64, 2.00, 33.20 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 41 - HB2 LYS 46 far 0 99 0 - 7.7-8.9 HA ILE 80 - HB2 LYS 46 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2931 from cnoeabs.peaks (2.00, 2.00, 33.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 46 + HB2 LYS 46 OK 100 100 - 100 HB2 MET 11 + HB2 MET 11 OK 88 88 - 100 Peak 2932 from cnoeabs.peaks (1.75, 2.00, 33.20 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 42 - HB2 LYS 46 far 10 99 10 - 3.0-7.7 HB2 LEU 45 - HB2 LYS 46 far 0 100 0 - 4.5-5.8 Violated in 0 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (1.33, 2.00, 33.20 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 QB ALA 43 - HB2 LYS 46 far 10 100 10 - 4.3-5.1 QG2 THR 17 - HB2 MET 11 far 0 95 0 - 9.2-12.7 QG2 THR 23 - HB2 MET 11 far 0 88 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (1.33, 2.00, 33.20 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 QB ALA 43 - HB2 LYS 46 far 10 100 10 - 4.3-5.1 QG2 THR 17 - HB2 MET 11 far 0 95 0 - 9.2-12.7 QG2 THR 23 - HB2 MET 11 far 0 88 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (1.46, 2.00, 33.20 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.8-3.6 3.5=100 HB3 LEU 45 - HB2 LYS 46 far 0 99 0 - 5.1-6.6 HB3 LEU 101 - HB2 LYS 46 far 0 85 0 - 5.9-8.3 QB ALA 14 - HB2 MET 11 far 0 93 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (1.53, 2.00, 33.20 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 2.4-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (2.65, 2.00, 33.20 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HB2 LYS 46 OK 100 100 100 100 4.3-4.9 4.7=100 HG2 GLN 103 - HB2 LYS 46 far 0 96 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2938 from cnoeabs.peaks (2.54, 2.00, 33.20 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 46 + HB2 LYS 46 OK 100 100 100 100 3.4-4.7 4.7=100 HG3 GLN 103 - HB2 LYS 46 far 0 83 0 - 7.7-9.6 HB3 ASP 36 - HB2 MET 11 far 0 90 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (6.90, 1.75, 33.20 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.2-3.1 194/1.8=81, 4.0=63...(24) H LYS 46 - HG2 GLN 42 far 7 72 10 - 3.6-6.8 QE TYR 102 - HB3 LYS 46 far 3 63 5 - 4.2-6.1 QE TYR 102 - HG2 GLN 42 far 0 38 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (3.64, 1.75, 33.20 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 46 - HG2 GLN 42 far 7 72 10 - 4.5-7.9 HA LEU 41 - HG2 GLN 42 far 0 70 0 - 5.6-7.8 HA LEU 111 - HG2 GLN 42 far 0 34 0 - 7.7-10.5 HA LEU 41 - HB3 LYS 46 far 0 99 0 - 7.8-9.4 HA ILE 80 - HB3 LYS 46 far 0 100 0 - 9.5-10.5 HD2 PRO 70 - HB3 LYS 46 far 0 68 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (2.00, 1.75, 33.20 ppm; 2.91 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 46 - HG2 GLN 42 far 7 72 10 - 3.0-7.7 HB2 LEU 41 - HG2 GLN 42 far 0 60 0 - 4.8-8.2 HG LEU 45 - HG2 GLN 42 far 0 41 0 - 6.0-8.1 HG LEU 45 - HB3 LYS 46 far 0 68 0 - 6.3-8.0 HB3 GLN 103 - HG2 GLN 42 far 0 60 0 - 7.3-10.5 HB2 LEU 41 - HB3 LYS 46 far 0 92 0 - 8.4-10.2 HG LEU 114 - HG2 GLN 42 far 0 56 0 - 9.0-11.5 HB2 ARG 71 - HB3 LYS 46 far 0 73 0 - 9.4-16.1 HB3 GLN 103 - HB3 LYS 46 far 0 92 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (1.75, 1.75, 33.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 46 + HB3 LYS 46 OK 100 100 - 100 HG2 GLN 42 + HG2 GLN 42 OK 68 68 - 100 Peak 2943 from cnoeabs.peaks (1.33, 1.75, 33.20 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 QB ALA 43 - HB3 LYS 46 poor 20 100 20 - 4.0-5.3 QB ALA 43 - HG2 GLN 42 poor 14 70 20 - 3.3-6.3 HG3 LYS 46 - HG2 GLN 42 far 7 72 10 - 3.8-8.0 HG2 LYS 46 - HG2 GLN 42 far 0 72 0 - 5.3-9.2 QG2 THR 17 - HG2 GLN 42 far 0 72 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2944 from cnoeabs.peaks (1.33, 1.75, 33.20 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 * HG3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 QB ALA 43 - HB3 LYS 46 poor 20 100 20 - 4.0-5.3 QB ALA 43 - HG2 GLN 42 poor 14 70 20 - 3.3-6.3 HG3 LYS 46 - HG2 GLN 42 far 7 72 10 - 3.8-8.0 HG2 LYS 46 - HG2 GLN 42 far 0 72 0 - 5.3-9.2 QG2 THR 17 - HG2 GLN 42 far 0 72 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (1.46, 1.75, 33.20 ppm; 3.69 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.6-3.7 3.5=100 HD2 LYS 46 - HG2 GLN 42 far 7 72 10 - 3.6-9.0 HB3 LEU 45 - HG2 GLN 42 far 0 68 0 - 5.1-8.6 HB3 LEU 101 - HG2 GLN 42 far 0 54 0 - 5.2-9.1 HB3 LEU 45 - HB3 LYS 46 far 0 99 0 - 5.9-6.7 HB3 LEU 101 - HB3 LYS 46 far 0 85 0 - 6.7-8.4 QB ALA 14 - HG2 GLN 42 far 0 69 0 - 6.7-9.2 HG2 LYS 109 - HG2 GLN 42 far 0 49 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (1.53, 1.75, 33.20 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 2.0-2.9 3.5=100 HD3 LYS 46 - HG2 GLN 42 far 7 72 10 - 4.3-9.2 HG3 LYS 109 - HG2 GLN 42 far 0 51 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 2947 from cnoeabs.peaks (2.65, 1.75, 33.20 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 46 + HB3 LYS 46 OK 100 100 100 100 3.6-4.7 4.7=100 HE2 LYS 46 - HG2 GLN 42 far 0 72 0 - 6.4-10.9 HG2 GLN 103 - HG2 GLN 42 far 0 64 0 - 8.4-11.9 HG2 GLN 103 - HB3 LYS 46 far 0 96 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (2.54, 1.75, 33.20 ppm; 5.25 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 46 + HB3 LYS 46 OK 100 100 100 100 3.2-4.4 4.7=100 HE3 LYS 46 - HG2 GLN 42 far 4 72 5 - 5.9-10.5 HB3 ASP 36 - HG2 GLN 42 far 0 67 0 - 7.9-13.3 HG3 GLN 103 - HG2 GLN 42 far 0 52 0 - 8.1-11.4 HG3 GLN 103 - HB3 LYS 46 far 0 83 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (6.90, 1.33, 24.73 ppm; 4.15 A): 4 out of 7 assignments used, quality = 1.00: H LYS 46 + HG3 LYS 46 OK 100 100 100 100 3.9-4.6 194/2.9=80, 2939/2.9=74...(20) * H LYS 46 + HG2 LYS 46 OK 100 100 100 100 4.4-4.6 194/2.9=80, 2939/2.9=74...(20) QE TYR 102 + HG2 LYS 46 OK 63 63 100 100 2.4-3.6 2.2/4820=41, 4822/2.9=39...(17) QE TYR 102 + HG3 LYS 46 OK 63 63 100 100 3.3-5.0 2.2/4820=41, 4822/2.9=39...(17) HZ3 TRP 20 - HG3 LYS 119 far 0 89 0 - 7.3-10.3 HE22 GLN 103 - HG3 LYS 46 far 0 100 0 - 8.5-10.4 HE22 GLN 103 - HG2 LYS 46 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (3.64, 1.33, 24.73 ppm; 3.86 A): 3 out of 7 assignments used, quality = 1.00: HA LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.3-3.4 3.9=97, 2926/2.9=45...(27) * HA LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.6-3.2 3.9=97, 2926/2.9=45...(26) HA VAL 115 + HG3 LYS 119 OK 25 69 40 91 4.0-7.0 3.2/7964=46, ~7965=32...(10) HA ILE 80 - HG2 LYS 46 far 0 100 0 - 8.8-10.1 HA ILE 80 - HG3 LYS 46 far 0 100 0 - 9.2-11.3 HD2 PRO 70 - HG2 LYS 46 far 0 68 0 - 9.2-11.0 HA LEU 41 - HG3 LYS 46 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (2.00, 1.33, 24.73 ppm; 3.80 A): 2 out of 9 assignments used, quality = 1.00: HB2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 103 - HG3 LYS 46 far 0 92 0 - 7.0-9.1 HG LEU 45 - HG3 LYS 46 far 0 68 0 - 8.0-9.0 HB3 GLN 103 - HG2 LYS 46 far 0 92 0 - 8.2-9.6 HG LEU 45 - HG2 LYS 46 far 0 68 0 - 8.5-9.1 HB2 ARG 71 - HG2 LYS 46 far 0 73 0 - 9.5-14.5 HB2 LEU 41 - HG3 LYS 46 far 0 92 0 - 9.7-11.4 HG LEU 114 - HG3 LYS 119 far 0 73 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (1.75, 1.33, 24.73 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 42 - HG3 LYS 46 far 10 99 10 - 3.8-8.0 HG2 GLN 42 - HG2 LYS 46 far 0 99 0 - 5.3-9.2 HB2 LEU 45 - HG3 LYS 46 far 0 100 0 - 5.8-6.9 HB2 LEU 45 - HG2 LYS 46 far 0 100 0 - 6.6-7.2 HG LEU 117 - HG3 LYS 119 far 0 84 0 - 7.6-10.0 HB2 LEU 117 - HG3 LYS 119 far 0 65 0 - 7.8-10.0 HB2 GLU 75 - HG2 LYS 46 far 0 73 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2953 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 * HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Peak 2954 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Reference assignment not found: HG3 LYS 46 - HG2 LYS 46 Peak 2955 from cnoeabs.peaks (1.46, 1.33, 24.73 ppm; 2.62 A): 3 out of 11 assignments used, quality = 1.00: HD2 LYS 46 + HG3 LYS 46 OK 95 100 100 95 2.2-3.0 2.9=71, 3.0/3004=15...(22) * HD2 LYS 46 + HG2 LYS 46 OK 95 100 100 95 2.3-3.0 2.9=71, 3.0/3003=15...(20) HG2 LYS 119 + HG3 LYS 119 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 LEU 101 - HG3 LYS 46 far 0 85 0 - 5.2-7.6 HB3 LEU 45 - HG3 LYS 46 far 0 99 0 - 5.8-7.9 HB3 LEU 101 - HG2 LYS 46 far 0 85 0 - 6.2-7.9 HB3 LEU 45 - HG2 LYS 46 far 0 99 0 - 6.7-7.8 HB2 LEU 93 - HG3 LYS 119 far 0 88 0 - 9.0-10.9 HB3 LEU 91 - HG3 LYS 119 far 0 49 0 - 9.3-10.8 HB3 GLU 75 - HG2 LYS 46 far 0 99 0 - 9.6-11.7 HB3 LEU 58 - HG3 LYS 119 far 0 49 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (1.53, 1.33, 24.73 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 * HD3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 LEU 114 - HG3 LYS 119 far 0 51 0 - 8.5-11.5 HG12 ILE 124 - HG3 LYS 119 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2957 from cnoeabs.peaks (2.65, 1.33, 24.73 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.4-3.5 3.9=98, 2992/2.9=46...(18) HE2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.9-3.8 3.9=98, 2992/2.9=46...(18) HB3 ASP 123 - HG3 LYS 119 far 0 87 0 - 5.6-8.1 HG2 GLN 103 - HG3 LYS 46 far 0 96 0 - 7.1-9.2 HG2 GLN 103 - HG2 LYS 46 far 0 96 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (2.54, 1.33, 24.73 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.1-3.0 3.9=91, 3002/2.9=47...(19) HE3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.1-3.7 3.9=91, 3002/2.9=47...(19) HG3 GLN 103 - HG3 LYS 46 far 0 83 0 - 5.8-7.7 HG3 GLN 103 - HG2 LYS 46 far 0 83 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (6.90, 1.33, 24.73 ppm; 4.15 A): 4 out of 7 assignments used, quality = 1.00: * H LYS 46 + HG3 LYS 46 OK 100 100 100 100 3.9-4.6 194/2.9=80, 2939/2.9=74...(20) H LYS 46 + HG2 LYS 46 OK 100 100 100 100 4.4-4.6 194/2.9=80, 2939/2.9=74...(20) QE TYR 102 + HG2 LYS 46 OK 63 63 100 100 2.4-3.6 2.2/4820=41, 4822/2.9=39...(17) QE TYR 102 + HG3 LYS 46 OK 63 63 100 100 3.3-5.0 2.2/4820=41, 4822/2.9=39...(17) HZ3 TRP 20 - HG3 LYS 119 far 0 89 0 - 7.3-10.3 HE22 GLN 103 - HG3 LYS 46 far 0 100 0 - 8.5-10.4 HE22 GLN 103 - HG2 LYS 46 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (3.64, 1.33, 24.73 ppm; 3.86 A): 3 out of 7 assignments used, quality = 1.00: * HA LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.3-3.4 3.9=97, 2926/2.9=45...(27) HA LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.6-3.2 3.9=97, 2926/2.9=45...(26) HA VAL 115 + HG3 LYS 119 OK 25 69 40 91 4.0-7.0 3.2/7964=46, ~7965=32...(10) HA ILE 80 - HG2 LYS 46 far 0 100 0 - 8.8-10.1 HA ILE 80 - HG3 LYS 46 far 0 100 0 - 9.2-11.3 HD2 PRO 70 - HG2 LYS 46 far 0 68 0 - 9.2-11.0 HA LEU 41 - HG3 LYS 46 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (2.00, 1.33, 24.73 ppm; 3.80 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 103 - HG3 LYS 46 far 0 92 0 - 7.0-9.1 HG LEU 45 - HG3 LYS 46 far 0 68 0 - 8.0-9.0 HB3 GLN 103 - HG2 LYS 46 far 0 92 0 - 8.2-9.6 HG LEU 45 - HG2 LYS 46 far 0 68 0 - 8.5-9.1 HB2 ARG 71 - HG2 LYS 46 far 0 73 0 - 9.5-14.5 HB2 LEU 41 - HG3 LYS 46 far 0 92 0 - 9.7-11.4 HG LEU 114 - HG3 LYS 119 far 0 73 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (1.75, 1.33, 24.73 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HB3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 * HB3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 GLN 42 - HG3 LYS 46 far 10 99 10 - 3.8-8.0 HG2 GLN 42 - HG2 LYS 46 far 0 99 0 - 5.3-9.2 HB2 LEU 45 - HG3 LYS 46 far 0 100 0 - 5.8-6.9 HB2 LEU 45 - HG2 LYS 46 far 0 100 0 - 6.6-7.2 HG LEU 117 - HG3 LYS 119 far 0 84 0 - 7.6-10.0 HB2 LEU 117 - HG3 LYS 119 far 0 65 0 - 7.8-10.0 HB2 GLU 75 - HG2 LYS 46 far 0 73 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2963 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Reference assignment not found: HG2 LYS 46 - HG3 LYS 46 Peak 2964 from cnoeabs.peaks (1.33, 1.33, 24.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HG3 LYS 46 OK 100 100 - 100 HG2 LYS 46 + HG2 LYS 46 OK 100 100 - 100 HG3 LYS 119 + HG3 LYS 119 OK 86 86 - 100 Peak 2965 from cnoeabs.peaks (1.46, 1.33, 24.73 ppm; 2.62 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 46 + HG3 LYS 46 OK 95 100 100 95 2.2-3.0 2.9=71, 3.0/3004=15...(22) HD2 LYS 46 + HG2 LYS 46 OK 95 100 100 95 2.3-3.0 2.9=71, 3.0/3003=15...(20) HG2 LYS 119 + HG3 LYS 119 OK 90 90 100 100 1.8-1.8 1.8=100 HB3 LEU 101 - HG3 LYS 46 far 0 85 0 - 5.2-7.6 HB3 LEU 45 - HG3 LYS 46 far 0 99 0 - 5.8-7.9 HB3 LEU 101 - HG2 LYS 46 far 0 85 0 - 6.2-7.9 HB3 LEU 45 - HG2 LYS 46 far 0 99 0 - 6.7-7.8 HB2 LEU 93 - HG3 LYS 119 far 0 88 0 - 9.0-10.9 HB3 LEU 91 - HG3 LYS 119 far 0 49 0 - 9.3-10.8 HB3 GLU 75 - HG2 LYS 46 far 0 99 0 - 9.6-11.7 HB3 LEU 58 - HG3 LYS 119 far 0 49 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 2966 from cnoeabs.peaks (1.53, 1.33, 24.73 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 LEU 114 - HG3 LYS 119 far 0 51 0 - 8.5-11.5 HG12 ILE 124 - HG3 LYS 119 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (2.65, 1.33, 24.73 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.4-3.5 3.9=98, 2992/2.9=46...(18) * HE2 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.9-3.8 3.9=98, 2992/2.9=46...(18) HB3 ASP 123 - HG3 LYS 119 far 0 87 0 - 5.6-8.1 HG2 GLN 103 - HG3 LYS 46 far 0 96 0 - 7.1-9.2 HG2 GLN 103 - HG2 LYS 46 far 0 96 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (2.54, 1.33, 24.73 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 46 + HG2 LYS 46 OK 100 100 100 100 2.1-3.0 3.9=91, 3002/2.9=47...(19) * HE3 LYS 46 + HG3 LYS 46 OK 100 100 100 100 2.1-3.7 3.9=91, 3002/2.9=47...(19) HG3 GLN 103 - HG3 LYS 46 far 0 83 0 - 5.8-7.7 HG3 GLN 103 - HG2 LYS 46 far 0 83 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (3.64, 1.46, 29.42 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 46 + HD2 LYS 46 OK 100 100 100 100 4.2-4.9 5.2=85, 2926/1.8=84...(26) HA LEU 41 - HD2 LYS 46 far 0 99 0 - 9.9-10.9 Violated in 2 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (2.00, 1.46, 29.42 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.8-3.6 3.5=100 HB3 GLN 103 - HD2 LYS 46 far 0 92 0 - 7.2-11.1 HG LEU 45 - HD2 LYS 46 far 0 68 0 - 8.9-10.3 HB2 ARG 71 - HD2 LYS 46 far 0 73 0 - 8.9-16.6 HB2 LEU 41 - HD2 LYS 46 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (1.75, 1.46, 29.42 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.6-3.7 3.5=100 HG2 GLN 42 - HD2 LYS 46 far 10 99 10 - 3.6-9.0 HB2 LEU 45 - HD2 LYS 46 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (1.33, 1.46, 29.42 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 43 - HD2 LYS 46 far 0 100 0 - 4.8-6.2 Violated in 0 structures by 0.00 A. Peak 2974 from cnoeabs.peaks (1.33, 1.46, 29.42 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 43 - HD2 LYS 46 far 0 100 0 - 4.8-6.2 Violated in 0 structures by 0.00 A. Peak 2975 from cnoeabs.peaks (1.46, 1.46, 29.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 46 + HD2 LYS 46 OK 100 100 - 100 Peak 2976 from cnoeabs.peaks (1.53, 1.46, 29.42 ppm; 2.61 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (2.65, 1.46, 29.42 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 103 - HD2 LYS 46 far 0 96 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 2978 from cnoeabs.peaks (2.54, 1.46, 29.42 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HD2 LYS 46 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 103 - HD2 LYS 46 far 0 83 0 - 5.9-9.4 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (3.64, 1.53, 29.42 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 46 + HD3 LYS 46 OK 100 100 100 100 4.2-4.5 2926=100, 2970/1.8=75...(25) HD2 PRO 70 - HD3 LYS 46 far 0 68 0 - 9.1-12.9 HA LEU 41 - HD3 LYS 46 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (2.00, 1.53, 29.42 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.4-3.4 3.5=100 HG LEU 45 - HD3 LYS 46 far 0 68 0 - 8.4-9.7 HB3 GLN 103 - HD3 LYS 46 far 0 92 0 - 9.0-11.7 HB2 ARG 71 - HD3 LYS 46 far 0 73 0 - 9.6-15.8 HB2 LEU 41 - HD3 LYS 46 far 0 92 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (1.75, 1.53, 29.42 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.0-2.9 3.5=100 HG2 GLN 42 - HD3 LYS 46 far 10 99 10 - 4.3-9.2 HB2 LEU 45 - HD3 LYS 46 far 0 100 0 - 6.8-7.5 HB2 GLU 75 - HD3 LYS 46 far 0 73 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.33, 1.53, 29.42 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 * HG2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.6-3.0 2.9=100 QB ALA 43 - HD3 LYS 46 far 0 100 0 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 2984 from cnoeabs.peaks (1.33, 1.53, 29.42 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.6-3.0 2.9=100 QB ALA 43 - HD3 LYS 46 far 0 100 0 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 2985 from cnoeabs.peaks (1.46, 1.53, 29.42 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 45 - HD3 LYS 46 far 0 99 0 - 7.5-8.4 HB3 LEU 101 - HD3 LYS 46 far 0 85 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (1.53, 1.53, 29.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HD3 LYS 46 OK 100 100 - 100 Peak 2987 from cnoeabs.peaks (2.65, 1.53, 29.42 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 103 - HD3 LYS 46 far 0 96 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2988 from cnoeabs.peaks (2.54, 1.53, 29.42 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HD3 LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 103 - HD3 LYS 46 far 0 83 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (2.00, 2.65, 41.63 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 46 + HE2 LYS 46 OK 100 100 100 100 4.3-4.9 4.7=100 HB3 GLN 103 - HE2 LYS 46 far 0 92 0 - 7.0-11.2 HB2 ARG 71 - HE2 LYS 46 far 0 73 0 - 8.2-14.7 Violated in 6 structures by 0.01 A. Peak 2992 from cnoeabs.peaks (1.75, 2.65, 41.63 ppm; 4.68 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 46 + HE2 LYS 46 OK 100 100 100 100 3.6-4.7 4.7=97, 3002/1.8=85...(20) HG2 GLN 42 - HE2 LYS 46 far 0 99 0 - 6.4-10.9 HB2 GLU 75 - HE2 LYS 46 far 0 73 0 - 8.1-11.9 HB2 LEU 45 - HE2 LYS 46 far 0 100 0 - 8.5-9.5 HB3 ARG 71 - HE2 LYS 46 far 0 76 0 - 8.9-14.6 HG2 ARG 71 - HE2 LYS 46 far 0 99 0 - 9.1-15.2 HG3 ARG 71 - HE2 LYS 46 far 0 100 0 - 9.8-16.3 Violated in 1 structures by 0.00 A. Peak 2993 from cnoeabs.peaks (1.33, 2.65, 41.63 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.4-3.5 3.9=67, 3004/1.8=36...(18) HG3 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.9-3.8 3.9=67, 3004/1.8=36...(18) QB ALA 43 - HE2 LYS 46 far 0 100 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 2994 from cnoeabs.peaks (1.33, 2.65, 41.63 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.4-3.5 3.9=67, 3004/1.8=36...(18) * HG3 LYS 46 + HE2 LYS 46 OK 99 100 100 99 2.9-3.8 3.9=67, 3004/1.8=36...(18) QB ALA 43 - HE2 LYS 46 far 0 100 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (1.46, 2.65, 41.63 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 46 + HE2 LYS 46 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 101 - HE2 LYS 46 far 0 85 0 - 7.6-9.5 HB3 LEU 45 - HE2 LYS 46 far 0 99 0 - 8.8-10.3 HB3 GLU 75 - HE2 LYS 46 far 0 99 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 2996 from cnoeabs.peaks (1.53, 2.65, 41.63 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 46 + HE2 LYS 46 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2997 from cnoeabs.peaks (2.65, 2.65, 41.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 46 + HE2 LYS 46 OK 100 100 - 100 Peak 2998 from cnoeabs.peaks (2.54, 2.65, 41.63 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HE2 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 103 - HE2 LYS 46 far 0 83 0 - 5.1-9.2 Violated in 0 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (3.64, 2.54, 41.63 ppm; 5.17 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 46 + HE3 LYS 46 OK 100 100 100 100 4.5-5.2 3.0/3002=80, 3.0/3001=77...(13) HD2 PRO 70 - HE2 LYS 65 far 0 40 0 - 7.0-11.9 HD2 PRO 70 - HE3 LYS 46 far 0 68 0 - 8.1-13.0 HA ILE 80 - HE2 LYS 65 far 0 69 0 - 8.5-14.8 Violated in 1 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (2.00, 2.54, 41.63 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 3.4-4.7 4.7=93, 1.8/3002=83...(20) HG2 PRO 68 - HE2 LYS 65 far 5 54 10 - 4.5-10.7 HB3 PRO 68 - HE2 LYS 65 far 0 58 0 - 6.5-12.3 HB3 GLN 103 - HE3 LYS 46 far 0 92 0 - 7.1-10.7 HB2 ARG 71 - HE3 LYS 46 far 0 73 0 - 9.5-15.0 Violated in 10 structures by 0.02 A. Peak 3002 from cnoeabs.peaks (1.75, 2.54, 41.63 ppm; 4.43 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 46 + HE3 LYS 46 OK 100 100 100 100 3.2-4.4 4.7=82, 1.8/3001=73...(21) HB VAL 66 - HE2 LYS 65 far 0 69 0 - 5.5-7.8 HG2 GLN 42 - HE3 LYS 46 far 0 99 0 - 5.9-10.5 HB2 GLU 75 - HE2 LYS 65 far 0 44 0 - 7.1-12.6 HB2 GLU 75 - HE3 LYS 46 far 0 73 0 - 7.9-11.8 HB2 LEU 45 - HE3 LYS 46 far 0 100 0 - 8.1-9.1 HG2 ARG 71 - HE2 LYS 65 far 0 66 0 - 8.4-14.8 HG3 ARG 71 - HE2 LYS 65 far 0 68 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 3003 from cnoeabs.peaks (1.33, 2.54, 41.63 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.1-3.0 3.9=65, 2.9/3002=37...(19) HG3 LYS 46 + HE3 LYS 46 OK 99 100 100 99 2.1-3.7 3.9=65, 2.9/3002=37...(19) QB ALA 43 - HE3 LYS 46 far 0 100 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (1.33, 2.54, 41.63 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.1-3.0 3.9=65, 2.9/3002=37...(19) * HG3 LYS 46 + HE3 LYS 46 OK 99 100 100 99 2.1-3.7 3.9=65, 2.9/3002=37...(19) QB ALA 43 - HE3 LYS 46 far 0 100 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (1.46, 2.54, 41.63 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 65 + HE2 LYS 65 OK 58 58 100 100 2.3-3.0 3.0=100 HD3 LYS 65 + HE2 LYS 65 OK 58 58 100 100 2.3-3.0 3.0=100 HB3 GLU 75 - HE2 LYS 65 far 0 66 0 - 5.5-11.1 HB3 LEU 101 - HE3 LYS 46 far 0 85 0 - 7.3-9.7 HB3 GLU 75 - HE3 LYS 46 far 0 99 0 - 8.4-13.2 HB3 LEU 45 - HE3 LYS 46 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (1.53, 2.54, 41.63 ppm; 3.67 A): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 46 + HE3 LYS 46 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 65 + HE2 LYS 65 OK 42 57 75 97 3.0-5.3 5.0=40, 3652/1.8=19...(24) HB3 LYS 65 + HE2 LYS 65 OK 36 57 65 97 3.4-5.4 5.0=40, 3652/1.8=21...(24) Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (2.65, 2.54, 41.63 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 46 + HE3 LYS 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 103 - HE3 LYS 46 far 0 96 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (2.54, 2.54, 41.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 46 + HE3 LYS 46 OK 100 100 - 100 HE2 LYS 65 + HE2 LYS 65 OK 44 44 - 100 Peak 3009 from cnoeabs.peaks (7.92, 4.58, 53.17 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 47 + HA ASP 47 OK 100 100 100 100 2.7-2.8 3.0=100 H SER 44 - HA ASP 47 far 0 73 0 - 7.7-8.7 H ASP 47 - HA GLU 69 far 0 97 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (4.58, 4.58, 53.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 47 + HA ASP 47 OK 100 100 - 100 HA GLU 69 + HA GLU 69 OK 97 97 - 100 Peak 3011 from cnoeabs.peaks (3.54, 4.58, 53.17 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 47 + HA ASP 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 47 - HA GLU 69 far 0 97 0 - 6.1-8.7 HA LEU 51 - HA ASP 47 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3012 from cnoeabs.peaks (2.59, 4.58, 53.17 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 47 + HA ASP 47 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 47 - HA GLU 69 far 0 97 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (7.92, 3.54, 41.31 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 47 + HB2 ASP 47 OK 100 100 100 100 2.1-3.6 4.0=100 H SER 44 - HB2 ASP 47 far 0 73 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (4.58, 3.54, 41.31 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 47 + HB2 ASP 47 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 45 - HB2 ASP 47 poor 9 93 30 32 4.3-6.6 982/983=19, 208/209=16 HA GLU 69 - HB2 ASP 47 far 0 100 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 3015 from cnoeabs.peaks (3.54, 3.54, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 47 + HB2 ASP 47 OK 100 100 - 100 Peak 3016 from cnoeabs.peaks (2.59, 3.54, 41.31 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 47 + HB2 ASP 47 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (7.92, 2.59, 41.31 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 47 + HB3 ASP 47 OK 100 100 100 100 2.7-3.6 4.0=100 H SER 44 - HB3 ASP 47 far 0 73 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (4.58, 2.59, 41.31 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 47 + HB3 ASP 47 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 45 - HB3 ASP 47 far 5 93 5 - 4.4-6.7 HA GLU 69 - HB3 ASP 47 far 0 100 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (3.54, 2.59, 41.31 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 47 + HB3 ASP 47 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 51 - HB3 ASP 47 far 0 85 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (2.59, 2.59, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 47 + HB3 ASP 47 OK 100 100 - 100 Peak 3021 from cnoeabs.peaks (7.77, 3.58, 48.06 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 48 + HA2 GLY 48 OK 100 100 100 100 2.3-3.0 3.0=100 H LEU 45 - HA2 GLY 48 far 0 89 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (3.58, 3.58, 48.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 48 + HA2 GLY 48 OK 100 100 - 100 Peak 3023 from cnoeabs.peaks (4.25, 3.58, 48.06 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 48 + HA2 GLY 48 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 52 - HA2 GLY 48 far 0 68 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (7.77, 4.25, 48.06 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 48 + HA3 GLY 48 OK 100 100 100 100 2.3-3.0 3.0=100 H LEU 45 - HA3 GLY 48 far 0 89 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 3025 from cnoeabs.peaks (3.58, 4.25, 48.06 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 48 + HA3 GLY 48 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 51 - HA3 GLY 48 far 0 78 0 - 5.0-6.9 HD2 PRO 70 - HA3 GLY 48 far 0 60 0 - 6.5-9.0 HA GLU 75 - HA3 GLY 48 far 0 100 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (4.25, 4.25, 48.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 48 + HA3 GLY 48 OK 100 100 - 100 Peak 3027 from cnoeabs.peaks (8.25, 3.26, 68.05 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 49 + HA VAL 49 OK 100 100 100 100 2.8-2.8 3.0=100 H GLU 69 - HA VAL 49 far 0 97 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (3.26, 3.26, 68.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + HA VAL 49 OK 100 100 - 100 Peak 3029 from cnoeabs.peaks (2.19, 3.26, 68.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + HA VAL 49 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 80 - HA VAL 49 far 0 73 0 - 6.3-7.7 HB VAL 26 - HA VAL 49 far 0 99 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (0.88, 3.26, 68.05 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.99: * QG1 VAL 49 + HA VAL 49 OK 99 100 100 99 2.2-2.4 3.2=88, 991/3.0=45...(14) HG13 ILE 80 - HA VAL 49 far 0 95 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (0.92, 3.26, 68.05 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.99: * QG2 VAL 49 + HA VAL 49 OK 99 100 100 99 2.2-2.4 3.2=87, 992/3.0=49...(13) QD1 ILE 63 - HA VAL 49 far 0 81 0 - 6.7-7.8 QD1 LEU 27 - HA VAL 49 far 0 99 0 - 8.1-9.2 QD2 LEU 27 - HA VAL 49 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (8.25, 2.19, 31.42 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 49 + HB VAL 49 OK 100 100 100 100 2.4-2.7 990=100, 992/2.1=85...(9) H GLU 69 - HB VAL 49 far 0 97 0 - 7.3-8.3 H VAL 49 - HB VAL 26 far 0 82 0 - 8.0-8.9 H TRP 20 - HB3 PRO 37 far 0 27 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 3033 from cnoeabs.peaks (3.26, 2.19, 31.42 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 49 + HB VAL 49 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 49 - HB VAL 26 far 0 82 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 3034 from cnoeabs.peaks (2.19, 2.19, 31.42 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 49 + HB VAL 49 OK 100 100 - 100 HB VAL 26 + HB VAL 26 OK 79 79 - 100 HB3 PRO 37 + HB3 PRO 37 OK 25 25 - 100 Peak 3035 from cnoeabs.peaks (0.88, 2.19, 31.42 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 49 + HB VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 41 - HB3 PRO 37 lone 6 48 65 19 2.9-4.7 8266/8403=13, 8263/6680=7 QG1 VAL 49 - HB VAL 26 far 0 82 0 - 5.0-6.2 HG13 ILE 80 - HB VAL 49 far 0 95 0 - 7.9-9.7 QD2 LEU 41 - HB VAL 26 far 0 79 0 - 8.3-10.0 QD1 LEU 117 - HB VAL 26 far 0 47 0 - 8.7-9.4 QD2 LEU 41 - HB VAL 49 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (0.92, 2.19, 31.42 ppm; 3.03 A): 1 out of 19 assignments used, quality = 1.00: * QG2 VAL 49 + HB VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 - HB3 PRO 37 poor 20 44 45 - 2.7-5.4 QD1 LEU 27 - HB VAL 26 far 0 80 0 - 5.5-5.9 QD2 LEU 27 - HB VAL 26 far 0 82 0 - 6.0-6.3 QD1 LEU 27 - HB VAL 49 far 0 99 0 - 6.1-7.3 QD2 LEU 27 - HB3 PRO 37 far 0 49 0 - 6.3-7.1 QG2 VAL 49 - HB VAL 26 far 0 82 0 - 7.2-8.2 HB2 GLN 42 - HB3 PRO 37 far 0 49 0 - 7.8-11.2 QD1 LEU 41 - HB VAL 26 far 0 74 0 - 7.8-11.3 QG2 ILE 22 - HB VAL 26 far 0 81 0 - 7.9-8.3 QD2 LEU 27 - HB VAL 49 far 0 100 0 - 7.9-9.2 QG2 VAL 115 - HB3 PRO 37 far 0 49 0 - 8.0-10.4 QD1 LEU 27 - HB3 PRO 37 far 0 48 0 - 8.0-9.2 QD1 ILE 63 - HB VAL 26 far 0 59 0 - 8.3-9.1 QD1 LEU 117 - HB VAL 26 far 0 76 0 - 8.7-9.4 QD1 LEU 55 - HB VAL 26 far 0 70 0 - 8.8-9.2 QD1 ILE 63 - HB VAL 49 far 0 81 0 - 9.0-10.0 QG2 ILE 22 - HB3 PRO 37 far 0 49 0 - 9.5-11.0 QD1 LEU 41 - HB VAL 49 far 0 96 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (8.25, 0.88, 21.00 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 49 + QG1 VAL 49 OK 100 100 100 100 3.7-3.8 991=100, 992/2.1=88...(12) H GLU 69 - QG1 VAL 49 far 0 97 0 - 5.0-5.8 Violated in 0 structures by 0.00 A. Peak 3038 from cnoeabs.peaks (3.26, 0.88, 21.00 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + QG1 VAL 49 OK 100 100 100 100 2.2-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (2.19, 0.88, 21.00 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 49 + QG1 VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 26 - QG1 VAL 49 far 0 99 0 - 5.0-6.2 HG12 ILE 80 - QG1 VAL 49 far 0 73 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (0.88, 0.88, 21.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 49 + QG1 VAL 49 OK 100 100 - 100 Peak 3041 from cnoeabs.peaks (0.92, 0.88, 21.00 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 49 + QG1 VAL 49 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 27 - QG1 VAL 49 far 0 99 0 - 5.8-7.1 QD1 ILE 63 - QG1 VAL 49 far 0 81 0 - 6.7-7.7 QD2 LEU 27 - QG1 VAL 49 far 0 100 0 - 7.5-8.7 QD1 LEU 55 - QG1 VAL 49 far 0 92 0 - 9.3-9.9 QD1 LEU 41 - QG1 VAL 49 far 0 96 0 - 9.4-11.8 QG2 ILE 22 - QG1 VAL 49 far 0 100 0 - 9.7-10.9 QD1 LEU 117 - QG1 VAL 49 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (8.25, 0.92, 23.68 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 49 + QG2 VAL 49 OK 100 100 100 100 1.9-2.4 992=100, 991/2.1=67...(13) H GLU 69 - QG2 VAL 49 far 0 97 0 - 4.3-5.3 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (3.26, 0.92, 23.68 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + QG2 VAL 49 OK 100 100 100 100 2.2-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (2.19, 0.92, 23.68 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 49 + QG2 VAL 49 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 80 - QG2 VAL 49 far 0 73 0 - 5.8-7.2 HB VAL 26 - QG2 VAL 49 far 0 99 0 - 7.2-8.2 HB VAL 26 - QD1 LEU 117 far 0 76 0 - 8.7-9.4 HB VAL 26 - QD1 LEU 55 far 0 87 0 - 8.8-9.2 HB2 GLU 73 - QG2 VAL 49 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (0.88, 0.92, 23.68 ppm; 2.40 A): 1 out of 15 assignments used, quality = 1.00: * QG1 VAL 49 + QG2 VAL 49 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 117 - QD1 LEU 55 poor 11 53 100 21 1.9-3.0 2.1/5170=11, ~8297=5...(5) QD2 LEU 59 - QD1 LEU 55 far 9 90 10 - 2.6-4.5 QD2 LEU 59 - QD1 LEU 117 far 8 80 10 - 3.1-5.0 QD1 ILE 124 - QD1 LEU 117 far 0 78 0 - 4.5-6.1 QD2 LEU 126 - QD1 LEU 117 far 0 74 0 - 5.0-8.0 QD1 LEU 126 - QD1 LEU 117 far 0 47 0 - 5.1-6.9 QD1 ILE 124 - QD1 LEU 55 far 0 89 0 - 5.5-7.1 HG13 ILE 80 - QG2 VAL 49 far 0 95 0 - 6.3-8.2 QD2 LEU 126 - QD1 LEU 55 far 0 85 0 - 6.4-9.3 QD1 LEU 126 - QD1 LEU 55 far 0 55 0 - 7.1-9.0 QD2 LEU 41 - QD1 LEU 117 far 0 77 0 - 9.0-11.0 QG1 VAL 49 - QD1 LEU 55 far 0 90 0 - 9.3-9.9 QD2 LEU 41 - QG2 VAL 49 far 0 99 0 - 9.5-11.4 QG1 VAL 49 - QD1 LEU 117 far 0 80 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (0.92, 0.92, 23.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 49 + QG2 VAL 49 OK 100 100 - 100 QD1 LEU 55 + QD1 LEU 55 OK 78 78 - 100 QD1 LEU 117 + QD1 LEU 117 OK 73 73 - 100 Peak 3047 from cnoeabs.peaks (8.85, 3.39, 66.83 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HA VAL 50 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (3.39, 3.39, 66.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + HA VAL 50 OK 100 100 - 100 Peak 3049 from cnoeabs.peaks (1.88, 3.39, 66.83 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 28 - HA VAL 50 far 0 92 0 - 8.6-9.6 HG LEU 55 - HA VAL 50 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3050 from cnoeabs.peaks (0.57, 3.39, 66.83 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + HA VAL 50 OK 100 100 100 100 2.3-2.4 3.2=100 QD2 LEU 45 - HA VAL 50 far 0 96 0 - 4.7-7.6 Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (1.13, 3.39, 66.83 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + HA VAL 50 OK 100 100 100 100 2.2-2.4 3.2=100 HB3 LEU 54 - HA VAL 50 far 0 81 0 - 4.6-6.1 QD2 LEU 117 - HA VAL 50 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (8.85, 1.88, 30.83 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HB VAL 50 OK 100 100 100 100 2.6-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (3.39, 1.88, 30.83 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + HB VAL 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 21 - HB VAL 50 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (1.88, 1.88, 30.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 50 + HB VAL 50 OK 100 100 - 100 Peak 3055 from cnoeabs.peaks (0.57, 1.88, 30.83 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 45 + HB VAL 50 OK 30 96 85 37 2.5-5.6 3059=20, 222/221=13...(6) Violated in 0 structures by 0.00 A. Peak 3056 from cnoeabs.peaks (1.13, 1.88, 30.83 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 54 - HB VAL 50 far 0 81 0 - 5.1-6.6 QD2 LEU 117 - HB VAL 50 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 3057 from cnoeabs.peaks (8.85, 0.57, 21.11 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 50 + QG1 VAL 50 OK 100 100 100 100 3.7-3.8 4.0=100 H VAL 50 - QD2 LEU 45 poor 9 78 35 31 4.5-7.3 219/222=20, 995/3055=14 H ASN 108 - QD2 LEU 45 far 0 76 0 - 7.8-11.0 H ALA 14 - QD2 LEU 45 far 0 78 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 3058 from cnoeabs.peaks (3.39, 0.57, 21.11 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.3-2.4 3.2=100 HA LEU 21 - QG1 VAL 50 far 0 99 0 - 4.5-5.2 HA VAL 50 - QD2 LEU 45 far 0 78 0 - 4.7-7.6 HA LEU 21 - QD2 LEU 45 far 0 75 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.88, 0.57, 21.11 ppm; 3.19 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 50 + QD2 LEU 45 OK 25 78 85 37 2.5-5.6 3055=21, 221/222=12...(5) HB3 GLU 28 - QG1 VAL 50 far 0 92 0 - 6.0-7.0 HB2 GLU 28 - QG1 VAL 50 far 0 85 0 - 7.0-7.8 HG LEU 84 - QD2 LEU 45 far 0 78 0 - 7.3-8.3 HB3 LYS 109 - QD2 LEU 45 far 0 60 0 - 7.3-9.9 HB ILE 22 - QG1 VAL 50 far 0 73 0 - 7.7-8.7 HB3 GLU 28 - QD2 LEU 45 far 0 66 0 - 8.3-11.5 HG LEU 55 - QG1 VAL 50 far 0 100 0 - 8.7-9.4 HB2 GLU 28 - QD2 LEU 45 far 0 60 0 - 9.1-12.0 HG LEU 55 - QD2 LEU 45 far 0 78 0 - 9.2-10.9 HB2 LEU 84 - QD2 LEU 45 far 0 62 0 - 9.4-10.5 HB2 LEU 58 - QG1 VAL 50 far 0 95 0 - 9.9-11.1 HB ILE 22 - QD2 LEU 45 far 0 50 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (0.57, 0.57, 21.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + QG1 VAL 50 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 71 71 - 100 Peak 3061 from cnoeabs.peaks (1.13, 0.57, 21.11 ppm; 2.72 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 50 + QG1 VAL 50 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 54 + QG1 VAL 50 OK 26 81 95 35 2.8-3.9 4.0/8237=17, 6055/8426=7...(6) QG2 VAL 50 - QD2 LEU 45 far 0 78 0 - 3.7-6.1 HB3 LEU 54 - QD2 LEU 45 far 0 56 0 - 4.3-6.6 QD2 LEU 117 - QD2 LEU 45 far 0 78 0 - 5.0-5.9 QD2 LEU 117 - QG1 VAL 50 far 0 100 0 - 5.8-6.3 QG2 VAL 120 - QD2 LEU 45 far 0 71 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3062 from cnoeabs.peaks (8.85, 1.13, 23.11 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + QG2 VAL 50 OK 100 100 100 100 1.9-2.3 997=100, 3.0/3063=55...(8) Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (3.39, 1.13, 23.11 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 50 + QG2 VAL 50 OK 99 100 100 99 2.2-2.4 3.2=94, 3.0/997=47...(11) HA LEU 21 - QG2 VAL 50 far 0 99 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (1.88, 1.13, 23.11 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 28 - QG2 VAL 50 far 0 92 0 - 5.0-6.0 HB2 GLU 28 - QG2 VAL 50 far 0 85 0 - 6.3-7.2 HG3 PRO 68 - QG2 VAL 50 far 0 92 0 - 9.0-10.5 HB ILE 22 - QG2 VAL 50 far 0 73 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (0.57, 1.13, 23.11 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 50 + QG2 VAL 50 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 45 - QG2 VAL 50 far 0 96 0 - 3.7-6.1 QD2 LEU 77 - QG2 VAL 50 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (1.13, 1.13, 23.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + QG2 VAL 50 OK 100 100 - 100 Peak 3067 from cnoeabs.peaks (8.42, 3.56, 57.49 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HA LEU 51 OK 100 100 100 100 2.7-2.9 2.9=100 H GLU 82 - HA LEU 51 far 0 73 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3068 from cnoeabs.peaks (3.56, 3.56, 57.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 51 + HA LEU 51 OK 100 100 - 100 Peak 3069 from cnoeabs.peaks (1.42, 3.56, 57.49 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 27 - HA LEU 51 far 0 76 0 - 8.0-8.9 HB VAL 110 - HA LEU 51 far 0 68 0 - 8.7-9.8 QB ALA 98 - HA LEU 51 far 0 100 0 - 8.9-9.8 HB3 LEU 101 - HA LEU 51 far 0 85 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (0.45, 3.56, 57.49 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HA LEU 51 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (1.63, 3.56, 57.49 ppm; 4.68 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 51 + HA LEU 51 OK 100 100 100 100 2.6-2.7 3.7=100 HG2 ARG 53 - HA LEU 51 far 4 73 5 - 5.5-8.5 HB3 LEU 41 - HA LEU 51 far 0 78 0 - 7.6-10.6 HG LEU 101 - HA LEU 51 far 0 92 0 - 8.3-8.9 HG LEU 27 - HA LEU 51 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (0.16, 3.56, 57.49 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.0-2.2 3096=100, 1003/2.9=43...(13) QG1 VAL 110 - HA LEU 51 far 0 83 0 - 5.3-6.3 QD2 LEU 84 - HA LEU 51 far 0 83 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (0.62, 3.56, 57.49 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + HA LEU 51 OK 100 100 100 100 3.8-3.8 4.0=100 QG2 VAL 26 - HA LEU 51 poor 20 100 20 - 4.8-5.6 QD1 LEU 45 - HA LEU 51 poor 17 76 30 75 4.0-5.8 2.1/6847=38...(5) QG1 VAL 26 - HA LEU 51 far 0 97 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 3074 from cnoeabs.peaks (8.42, 1.42, 39.13 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.1-2.2 3.9=100 H GLU 82 - HB2 LEU 51 far 0 73 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 3075 from cnoeabs.peaks (3.56, 1.42, 39.13 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.9-3.0 3.0=100 HA2 GLY 48 + HB2 LEU 51 OK 71 78 100 91 2.2-4.0 6886/3.1=42, ~6891=37...(8) HB2 ASP 47 - HB2 LEU 51 far 0 85 0 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (1.42, 1.42, 39.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Peak 3077 from cnoeabs.peaks (0.45, 1.42, 39.13 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB2 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (1.63, 1.42, 39.13 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.5-2.5 3.0=100 HG2 ARG 53 - HB2 LEU 51 far 0 73 0 - 5.9-9.1 HG LEU 101 - HB2 LEU 51 far 0 92 0 - 6.8-7.3 HB3 LEU 41 - HB2 LEU 51 far 0 78 0 - 9.3-11.6 HB3 GLN 42 - HB2 LEU 51 far 0 100 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3079 from cnoeabs.peaks (0.16, 1.42, 39.13 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + HB2 LEU 51 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 110 - HB2 LEU 51 far 0 83 0 - 5.6-6.7 QD2 LEU 84 - HB2 LEU 51 far 0 83 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (0.62, 1.42, 39.13 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 45 - HB2 LEU 51 far 0 76 0 - 5.2-6.5 QG2 VAL 26 - HB2 LEU 51 far 0 100 0 - 6.8-7.6 QG1 VAL 26 - HB2 LEU 51 far 0 97 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3081 from cnoeabs.peaks (8.42, 0.45, 39.13 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HB3 LEU 51 OK 100 100 100 100 3.4-3.5 3.9=100 H GLU 82 - HB3 LEU 51 far 0 73 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 3082 from cnoeabs.peaks (3.56, 0.45, 39.13 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.7-2.7 3.0=100 HA2 GLY 48 + HB3 LEU 51 OK 52 78 75 89 3.6-5.3 6886/3.1=40, ~6891=35...(7) HB2 ASP 47 - HB3 LEU 51 far 0 85 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3083 from cnoeabs.peaks (1.42, 0.45, 39.13 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 98 - HB3 LEU 51 far 0 100 0 - 7.0-7.8 HB3 LEU 101 - HB3 LEU 51 far 0 85 0 - 7.8-8.6 HB VAL 110 - HB3 LEU 51 far 0 68 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 3084 from cnoeabs.peaks (0.45, 0.45, 39.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB3 LEU 51 OK 100 100 - 100 Peak 3085 from cnoeabs.peaks (1.63, 0.45, 39.13 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 51 + HB3 LEU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 53 - HB3 LEU 51 far 0 73 0 - 6.6-9.4 HG LEU 101 - HB3 LEU 51 far 0 92 0 - 7.4-7.9 HB3 LEU 41 - HB3 LEU 51 far 0 78 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3086 from cnoeabs.peaks (0.16, 0.45, 39.13 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.2-2.4 3.1=100 QG1 VAL 110 - HB3 LEU 51 far 0 83 0 - 5.2-6.5 QD2 LEU 84 - HB3 LEU 51 far 0 83 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 3087 from cnoeabs.peaks (0.62, 0.45, 39.13 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 LEU 45 - HB3 LEU 51 far 0 76 0 - 5.7-6.8 QG2 VAL 26 - HB3 LEU 51 far 0 100 0 - 7.1-7.8 QG1 VAL 26 - HB3 LEU 51 far 0 97 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 3088 from cnoeabs.peaks (8.42, 1.63, 25.71 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 51 + HG LEU 51 OK 100 100 100 100 2.8-3.2 1002=100, 1004/2.1=80...(9) H GLU 82 - HG3 ARG 85 far 6 40 15 - 4.8-8.2 H ILE 63 - HG3 ARG 85 far 0 54 0 - 8.6-12.8 H GLU 82 - HG LEU 51 far 0 73 0 - 8.7-9.3 H THR 95 - HG3 ARG 85 far 0 42 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3089 from cnoeabs.peaks (3.56, 1.63, 25.71 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HG LEU 51 OK 100 100 100 100 2.6-2.7 3.7=100 HA2 GLY 48 + HG LEU 51 OK 77 78 100 98 3.4-5.8 6886/2.1=66, ~6891=62...(7) HB2 ASP 47 - HG LEU 51 far 4 85 5 - 5.8-8.4 Violated in 0 structures by 0.00 A. Peak 3090 from cnoeabs.peaks (1.42, 1.63, 25.71 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 51 + HG LEU 51 OK 100 100 100 100 2.5-2.5 3.0=100 QB ALA 89 - HG3 ARG 85 poor 9 46 60 32 3.9-7.6 7505/423=26, 2.9/7499=6 HB3 LEU 101 - HG LEU 51 far 0 85 0 - 6.5-7.2 HB VAL 110 - HG LEU 51 far 0 68 0 - 7.0-8.2 QB ALA 98 - HG LEU 51 far 0 100 0 - 7.2-8.2 QB ALA 98 - HG3 ARG 85 far 0 64 0 - 7.3-11.0 HB2 LEU 27 - HG LEU 51 far 0 76 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3091 from cnoeabs.peaks (0.45, 1.63, 25.71 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HG LEU 51 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3092 from cnoeabs.peaks (1.63, 1.63, 25.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 51 + HG LEU 51 OK 100 100 - 100 HG3 ARG 85 + HG3 ARG 85 OK 58 58 - 100 Peak 3093 from cnoeabs.peaks (0.16, 1.63, 25.71 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 110 + HG LEU 51 OK 43 83 95 55 4.0-4.9 7876/2.1=38...(4) QD2 LEU 84 - HG3 ARG 85 far 0 46 0 - 5.6-8.1 QD2 LEU 84 - HG LEU 51 far 0 83 0 - 6.5-7.3 QD2 LEU 51 - HG3 ARG 85 far 0 64 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3094 from cnoeabs.peaks (0.62, 1.63, 25.71 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 45 + HG LEU 51 OK 69 76 100 91 3.5-4.5 2.1/6845=44, ~6842=33...(11) QG2 VAL 26 - HG LEU 51 far 0 100 0 - 6.3-7.2 QG1 VAL 26 - HG LEU 51 far 0 97 0 - 7.5-8.4 QD1 LEU 51 - HG3 ARG 85 far 0 64 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (8.42, 0.16, 21.80 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.9-4.0 1003=100, 1004/2.1=79...(6) H GLU 82 - QD2 LEU 51 far 0 73 0 - 6.5-7.5 H THR 95 - QD2 LEU 51 far 0 76 0 - 9.4-10.0 H ILE 63 - QD2 LEU 51 far 0 92 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (3.56, 0.16, 21.80 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 51 + QD2 LEU 51 OK 98 100 100 98 2.0-2.2 3072=81, 2.9/1003=37...(13) HA2 GLY 48 - QD2 LEU 51 far 0 78 0 - 4.4-6.3 HB2 ASP 47 - QD2 LEU 51 far 0 85 0 - 6.9-8.9 HA ASN 118 - QD2 LEU 51 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (1.42, 0.16, 21.80 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.2-3.2 3.1=100 HB VAL 110 - QD2 LEU 51 far 3 68 5 - 4.8-6.3 HB3 LEU 101 - QD2 LEU 51 far 0 85 0 - 5.5-6.1 QB ALA 98 - QD2 LEU 51 far 0 100 0 - 6.0-6.9 HB2 LEU 27 - QD2 LEU 51 far 0 76 0 - 8.1-8.9 HG LEU 59 - QD2 LEU 51 far 0 87 0 - 9.2-11.3 QB ALA 89 - QD2 LEU 51 far 0 83 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3098 from cnoeabs.peaks (0.45, 0.16, 21.80 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 3099 from cnoeabs.peaks (1.63, 0.16, 21.80 ppm; 3.48 A): 1 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 HG LEU 101 - QD2 LEU 51 far 0 92 0 - 5.5-6.2 HB3 LEU 41 - QD2 LEU 51 far 0 78 0 - 5.7-8.0 HG2 ARG 53 - QD2 LEU 51 far 0 73 0 - 6.7-9.2 HB3 GLN 42 - QD2 LEU 51 far 0 100 0 - 7.2-9.6 HG LEU 27 - QD2 LEU 51 far 0 87 0 - 9.3-10.1 HG3 ARG 85 - QD2 LEU 51 far 0 97 0 - 9.3-11.6 HB2 LEU 59 - QD2 LEU 51 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3100 from cnoeabs.peaks (0.16, 0.16, 21.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 51 + QD2 LEU 51 OK 100 100 - 100 Peak 3101 from cnoeabs.peaks (0.62, 0.16, 21.80 ppm; 2.86 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + QD2 LEU 51 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 45 + QD2 LEU 51 OK 53 76 100 70 2.8-3.7 2.1/6842=29, 3094/2.1=13...(12) QG2 VAL 26 - QD2 LEU 51 far 0 100 0 - 5.4-6.2 QG1 VAL 26 - QD2 LEU 51 far 0 97 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (8.42, 0.62, 26.19 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + QD1 LEU 51 OK 100 100 100 100 3.7-3.9 1004=100, 1002/2.1=89...(10) H GLU 82 - QD1 LEU 51 far 0 73 0 - 5.5-6.3 H THR 95 - QD1 LEU 51 far 0 76 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3103 from cnoeabs.peaks (3.56, 0.62, 26.19 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 51 + QD1 LEU 51 OK 100 100 100 100 3.8-3.8 4.0=100 HA2 GLY 48 + QD1 LEU 51 OK 75 78 100 96 2.2-4.2 1.8/6891=55, 3.0/6881=49...(9) HB2 ASP 47 - QD1 LEU 51 far 0 85 0 - 5.3-7.1 HA GLU 75 - QD1 LEU 51 far 0 71 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3104 from cnoeabs.peaks (1.42, 0.62, 26.19 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.2-2.4 3.1=100 HB3 LEU 101 + QD1 LEU 51 OK 73 85 95 91 4.0-4.6 3.1/7710=58, 3.1/7707=29...(9) QB ALA 98 - QD1 LEU 51 far 15 100 15 - 4.4-5.2 HB VAL 110 - QD1 LEU 51 far 0 68 0 - 5.2-6.8 HB2 LEU 27 - QD1 LEU 51 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (0.45, 0.62, 26.19 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.3-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 3106 from cnoeabs.peaks (1.63, 0.62, 26.19 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 101 + QD1 LEU 51 OK 87 92 100 95 3.6-4.1 2.1/7710=73, 2.1/7707=36...(9) HB3 GLN 42 - QD1 LEU 51 far 0 100 0 - 6.8-9.0 HB3 LEU 41 - QD1 LEU 51 far 0 78 0 - 6.9-8.7 HG2 ARG 53 - QD1 LEU 51 far 0 73 0 - 7.3-9.9 HG3 ARG 85 - QD1 LEU 51 far 0 97 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 3107 from cnoeabs.peaks (0.16, 0.62, 26.19 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 51 + QD1 LEU 51 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 110 + QD1 LEU 51 OK 54 83 95 69 2.7-3.9 7876=28, 7857/4732=16...(8) QD2 LEU 84 - QD1 LEU 51 far 0 83 0 - 4.2-4.8 Violated in 0 structures by 0.00 A. Peak 3108 from cnoeabs.peaks (0.62, 0.62, 26.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 51 + QD1 LEU 51 OK 100 100 - 100 Peak 3110 from cnoeabs.peaks (4.22, 4.22, 65.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 52 + HA CYS 52 OK 100 100 - 100 Peak 3111 from cnoeabs.peaks (2.45, 4.22, 65.82 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + HA CYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 87 - HA CYS 52 far 0 90 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 3112 from cnoeabs.peaks (3.12, 4.22, 65.82 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 52 + HA CYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 53 - HA CYS 52 far 12 81 15 - 4.9-8.2 HD3 ARG 57 - HA CYS 52 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3113 from cnoeabs.peaks (7.57, 2.45, 27.40 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HB2 CYS 52 OK 100 100 100 100 2.2-3.6 4.0=100 H ARG 57 - HB2 CYS 52 far 0 78 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (4.22, 2.45, 27.40 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 52 + HB2 CYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 66 + HB2 CYS 52 OK 44 99 45 99 3.1-6.4 3.2/7191=65, 3.2/7182=52...(16) HA3 GLY 48 - HB2 CYS 52 far 0 68 0 - 5.6-8.0 HA VAL 26 - HB2 CYS 52 far 0 100 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3115 from cnoeabs.peaks (2.45, 2.45, 27.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 52 + HB2 CYS 52 OK 100 100 - 100 Peak 3116 from cnoeabs.peaks (3.12, 2.45, 27.40 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB3 CYS 52 + HB2 CYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 53 - HB2 CYS 52 poor 15 81 30 63 3.0-8.3 3169/233=24, ~8286=12...(10) HD3 ARG 81 - HB2 CYS 52 far 0 93 0 - 9.1-13.6 HB3 CYS 76 - HB2 CYS 52 far 0 100 0 - 9.5-13.0 HD3 ARG 57 - HB2 CYS 52 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3117 from cnoeabs.peaks (7.57, 3.12, 27.40 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HB3 CYS 52 OK 100 100 100 100 2.1-3.0 4.0=100 H ARG 57 - HB3 CYS 52 far 0 78 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3118 from cnoeabs.peaks (4.22, 3.12, 27.40 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 52 + HB3 CYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 66 + HB3 CYS 52 OK 34 99 35 99 2.9-6.1 3.2/7189=60, 3.2/6953=52...(15) HA3 GLY 48 - HB3 CYS 52 far 0 68 0 - 5.6-6.5 HA VAL 26 - HB3 CYS 52 far 0 100 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 3119 from cnoeabs.peaks (2.45, 3.12, 27.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB2 CYS 52 + HB3 CYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 87 - HB3 CYS 52 far 0 90 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (3.12, 3.12, 27.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 52 + HB3 CYS 52 OK 100 100 - 100 Peak 3121 from cnoeabs.peaks (8.54, 3.89, 59.20 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HA ARG 53 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3122 from cnoeabs.peaks (3.89, 3.89, 59.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 53 + HA ARG 53 OK 100 100 - 100 Peak 3123 from cnoeabs.peaks (1.74, 3.89, 59.20 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 53 + HA ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 66 - HA ARG 53 far 0 99 0 - 4.9-6.9 HB3 LEU 55 - HA ARG 53 far 0 73 0 - 6.8-7.3 HG LEU 117 - HA ARG 53 far 0 81 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3124 from cnoeabs.peaks (2.02, 3.89, 59.20 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HA ARG 53 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 56 + HA ARG 53 OK 82 85 100 97 2.0-4.1 1.8/6068=66, 6067=43...(9) HB2 LEU 55 - HA ARG 53 far 0 78 0 - 5.2-5.8 HG3 PRO 60 - HA ARG 53 far 0 71 0 - 8.7-9.9 HG2 PRO 60 - HA ARG 53 far 0 57 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3125 from cnoeabs.peaks (1.61, 3.89, 59.20 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + HA ARG 53 OK 100 100 100 100 2.4-3.8 3.9=100 HG12 ILE 63 - HA ARG 53 poor 17 99 25 68 4.0-6.3 7021/1635=32, ~6962=22...(8) HB2 LEU 59 - HA ARG 53 far 0 93 0 - 8.2-9.2 HG LEU 51 - HA ARG 53 far 0 73 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3126 from cnoeabs.peaks (1.83, 3.89, 59.20 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + HA ARG 53 OK 100 100 100 100 2.3-3.8 3.9=90, 1.8/3146=74...(22) HG13 ILE 63 - HA ARG 53 poor 14 99 25 58 4.2-6.2 7132/1635=29, ~6962=20...(6) HB3 ARG 57 - HA ARG 53 far 5 92 5 - 4.5-7.5 HB2 PRO 60 - HA ARG 53 far 0 73 0 - 6.8-8.9 Violated in 3 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (3.18, 3.89, 59.20 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + HA ARG 53 OK 100 100 100 100 2.0-3.9 3162=100, 1.8/3170=90...(16) Violated in 0 structures by 0.00 A. Peak 3128 from cnoeabs.peaks (3.10, 3.89, 59.20 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + HA ARG 53 OK 100 100 100 100 2.1-4.4 3170=100, 1.8/3162=96...(15) HB3 CYS 52 + HA ARG 53 OK 72 81 100 89 4.4-5.6 ~233=56, 234/3.0=37...(12) HD3 ARG 57 - HA ARG 53 poor 15 60 45 56 4.9-6.2 6.0/1640=38...(4) Violated in 0 structures by 0.00 A. Peak 3129 from cnoeabs.peaks (8.54, 1.74, 29.79 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.6 1011=100, 1012/1.8=85...(13) Violated in 0 structures by 0.00 A. Peak 3130 from cnoeabs.peaks (3.89, 1.74, 29.79 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASN 79 - HB2 ARG 53 far 0 100 0 - 8.6-10.7 HD3 PRO 68 - HB2 ARG 53 far 0 65 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (1.74, 1.74, 29.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 53 + HB2 ARG 53 OK 100 100 - 100 Peak 3132 from cnoeabs.peaks (2.02, 1.74, 29.79 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + HB2 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 - HB2 ARG 53 far 4 85 5 - 4.1-6.7 HB2 LEU 55 - HB2 ARG 53 far 0 78 0 - 6.6-7.6 HG3 PRO 60 - HB2 ARG 53 far 0 71 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (1.61, 1.74, 29.79 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 63 - HB2 ARG 53 far 0 99 0 - 6.5-8.7 HG LEU 51 - HB2 ARG 53 far 0 73 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 3134 from cnoeabs.peaks (1.83, 1.74, 29.79 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 57 - HB2 ARG 53 far 0 92 0 - 4.3-8.4 HG13 ILE 63 - HB2 ARG 53 far 0 99 0 - 6.6-8.6 HB2 PRO 60 - HB2 ARG 53 far 0 73 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 3135 from cnoeabs.peaks (3.18, 1.74, 29.79 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.5-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (3.10, 1.74, 29.79 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + HB2 ARG 53 OK 100 100 100 100 2.2-3.7 3.6=100 HD3 ARG 57 - HB2 ARG 53 poor 13 60 75 30 3.9-6.7 7043/8219=20...(3) HB3 CYS 52 - HB2 ARG 53 far 12 81 15 - 4.7-7.3 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (8.54, 2.02, 29.79 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.5-3.5 1012=90, 1011/1.8=64...(14) H GLU 94 + HB2 GLU 94 OK 55 55 100 99 3.2-3.6 1240/1.8=82, 1239=71...(11) H ARG 53 - HB2 GLU 56 far 0 65 0 - 4.4-6.6 H GLY 86 - HB2 GLU 56 far 0 53 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (3.89, 2.02, 29.79 ppm; 3.79 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.6-3.0 3.0=100 HA ARG 53 + HB2 GLU 56 OK 62 65 100 96 2.0-4.1 6068/1.8=64, 6066=44...(9) HB3 SER 112 - HB2 GLU 94 far 0 56 0 - 5.3-7.4 HB2 SER 112 - HB2 GLU 94 far 0 55 0 - 5.3-7.8 HB THR 95 - HB2 GLU 94 far 0 56 0 - 5.7-6.1 HB THR 62 - HB2 GLU 56 far 0 35 0 - 6.2-7.8 HB3 ASN 79 - HB3 ARG 53 far 0 100 0 - 8.6-10.8 HD3 PRO 68 - HB3 ARG 53 far 0 65 0 - 9.2-11.2 HA2 GLY 2 - HB2 GLU 56 far 0 53 0 - 9.5-37.8 Violated in 0 structures by 0.00 A. Peak 3139 from cnoeabs.peaks (1.74, 2.02, 29.79 ppm; 3.22 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 53 + HB3 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 53 - HB2 GLU 56 far 3 65 5 - 4.1-6.7 HB VAL 66 - HB3 ARG 53 far 0 99 0 - 5.6-8.7 HB3 LEU 55 - HB2 GLU 56 far 0 40 0 - 6.1-7.5 HD3 LYS 109 - HB2 GLU 94 far 0 34 0 - 6.4-8.3 HB VAL 66 - HB2 GLU 56 far 0 63 0 - 7.0-8.8 HD2 LYS 109 - HB2 GLU 94 far 0 39 0 - 7.2-9.8 HB3 LEU 55 - HB3 ARG 53 far 0 73 0 - 7.7-8.4 HB2 LEU 91 - HB2 GLU 94 far 0 54 0 - 8.6-9.3 HG LEU 117 - HB2 GLU 56 far 0 45 0 - 9.3-10.8 HG LEU 117 - HB3 ARG 53 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3140 from cnoeabs.peaks (2.02, 2.02, 29.79 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 53 + HB3 ARG 53 OK 100 100 - 100 HB2 GLU 56 + HB2 GLU 56 OK 48 48 - 100 HB2 GLU 94 + HB2 GLU 94 OK 33 33 - 100 Peak 3141 from cnoeabs.peaks (1.61, 2.02, 29.79 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.3-2.9 3.0=100 HG12 ILE 63 - HB2 GLU 56 poor 18 62 30 - 4.2-5.2 HG2 ARG 53 - HB2 GLU 56 far 0 65 0 - 4.7-7.3 HB2 LEU 59 - HB2 GLU 56 far 0 55 0 - 6.2-6.9 HG12 ILE 63 - HB3 ARG 53 far 0 99 0 - 6.6-9.0 HG LEU 51 - HB3 ARG 53 far 0 73 0 - 7.4-9.3 HD3 LYS 119 - HB2 GLU 94 far 0 49 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3142 from cnoeabs.peaks (1.83, 2.02, 29.79 ppm; 3.32 A): 1 out of 9 assignments used, quality = 1.00: * HG3 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG13 ILE 63 - HB2 GLU 56 far 9 62 15 - 3.5-5.4 HB2 PRO 60 - HB2 GLU 56 poor 8 40 20 - 3.6-7.0 HB3 ARG 57 - HB2 GLU 56 far 0 54 0 - 4.4-6.6 HG3 ARG 53 - HB2 GLU 56 far 0 65 0 - 4.5-7.7 HB3 ARG 57 - HB3 ARG 53 far 0 92 0 - 4.7-7.9 HG13 ILE 63 - HB3 ARG 53 far 0 99 0 - 6.8-8.8 HB2 PRO 60 - HB3 ARG 53 far 0 73 0 - 9.0-11.5 HB3 ARG 92 - HB2 GLU 94 far 0 39 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (3.18, 2.02, 29.79 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 53 + HB3 ARG 53 OK 100 100 100 100 3.5-3.7 3.6=100 HD2 ARG 53 - HB2 GLU 56 poor 8 65 35 37 3.7-6.2 3162/6066=27, 6969/8217=14 HD2 ARG 92 - HB2 GLU 94 far 0 28 0 - 9.4-13.0 HD3 ARG 92 - HB2 GLU 94 far 0 30 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3144 from cnoeabs.peaks (3.10, 2.02, 29.79 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 53 + HB3 ARG 53 OK 100 100 100 100 2.7-4.1 3.6=100 HB3 CYS 52 - HB3 ARG 53 poor 17 81 25 86 5.0-7.3 4.4/1012=55, 3128/3.0=20...(8) HD3 ARG 57 - HB3 ARG 53 poor 15 60 25 - 3.8-6.7 HD3 ARG 53 - HB2 GLU 56 far 10 65 15 - 3.4-7.5 HD3 ARG 57 - HB2 GLU 56 far 5 32 15 - 5.0-6.5 HB3 CYS 52 - HB2 GLU 56 far 0 45 0 - 5.5-8.3 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (8.54, 1.61, 27.58 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HG2 ARG 53 OK 100 100 100 100 1.9-4.0 1013=100, 1014/1.8=84...(19) H LEU 41 - HG LEU 101 far 0 97 0 - 9.9-11.0 Violated in 2 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (3.89, 1.61, 27.58 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.4-3.8 3.9=92, 3126/1.8=65...(22) HD3 PRO 68 - HG2 ARG 53 far 0 65 0 - 6.6-9.2 HB3 ASN 79 - HG2 ARG 53 far 0 100 0 - 7.4-10.3 HB3 ASN 79 - HG LEU 101 far 0 96 0 - 7.7-8.4 HD2 PRO 68 - HG2 ARG 53 far 0 71 0 - 8.3-10.7 Violated in 1 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (1.74, 1.61, 27.58 ppm; 3.49 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 45 + HG LEU 101 OK 40 90 45 98 3.6-5.1 6839/2.1=50, 8742/2.1=42...(15) HB VAL 66 - HG2 ARG 53 far 5 99 5 - 3.4-7.9 HG2 GLN 42 - HG LEU 101 far 0 81 0 - 4.4-7.9 HB3 LYS 46 - HG LEU 101 far 0 92 0 - 4.4-6.1 HB3 LEU 55 - HG2 ARG 53 far 0 73 0 - 8.5-10.2 HD3 LYS 109 - HG LEU 101 far 0 67 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3148 from cnoeabs.peaks (2.02, 1.61, 27.58 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LYS 46 + HG LEU 101 OK 35 65 60 90 3.6-5.9 3.0/6860=49, ~6859=30...(10) HB2 GLU 56 - HG2 ARG 53 far 0 85 0 - 4.7-7.3 HB2 LEU 55 - HG2 ARG 53 far 0 78 0 - 6.8-8.8 HG3 PRO 70 - HG2 ARG 53 far 0 83 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 3149 from cnoeabs.peaks (1.61, 1.61, 27.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 53 + HG2 ARG 53 OK 100 100 - 100 HG LEU 101 + HG LEU 101 OK 93 93 - 100 Peak 3150 from cnoeabs.peaks (1.83, 1.61, 27.58 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 53 + HG2 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 63 - HG2 ARG 53 far 0 99 0 - 5.7-8.6 HB3 ARG 57 - HG2 ARG 53 far 0 92 0 - 6.2-9.7 HG3 GLU 73 - HG LEU 101 far 0 90 0 - 8.4-12.3 HB2 PRO 60 - HG2 ARG 53 far 0 73 0 - 8.6-12.2 HB3 GLN 105 - HG LEU 101 far 0 93 0 - 8.8-9.3 HG2 GLU 73 - HG LEU 101 far 0 91 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (3.18, 1.61, 27.58 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 81 - HG LEU 101 far 0 65 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3152 from cnoeabs.peaks (3.10, 1.61, 27.58 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 52 + HG2 ARG 53 OK 37 81 55 83 3.4-7.4 4.4/1013=40, 3160/1.8=20...(11) HD3 ARG 57 - HG2 ARG 53 far 0 60 0 - 5.4-8.5 HB3 CYS 76 - HG LEU 101 far 0 79 0 - 5.9-8.9 HB3 ASP 100 - HG LEU 101 far 0 74 0 - 6.5-8.2 HB2 PHE 107 - HG LEU 101 far 0 84 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 3153 from cnoeabs.peaks (8.54, 1.83, 27.58 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HG3 ARG 53 OK 100 100 100 100 1.9-3.8 1014=100, 1013/1.8=72...(18) H GLU 94 - HB3 ARG 92 far 0 80 0 - 6.8-6.9 Violated in 1 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (3.89, 1.83, 27.58 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.3-3.8 3.9=100 HD3 PRO 68 - HG3 ARG 53 far 0 65 0 - 7.0-9.2 HB3 ASN 79 - HG3 ARG 53 far 0 100 0 - 7.2-10.3 HD2 PRO 68 - HG3 ARG 53 far 0 71 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3155 from cnoeabs.peaks (1.74, 1.83, 27.58 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 66 - HG3 ARG 53 far 5 99 5 - 3.9-7.6 HB2 LEU 91 - HB3 ARG 92 far 0 78 0 - 5.7-5.9 HB3 LEU 55 - HG3 ARG 53 far 0 73 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (2.02, 1.83, 27.58 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 56 - HG3 ARG 53 far 0 85 0 - 4.5-7.7 HB2 LEU 55 - HG3 ARG 53 far 0 78 0 - 7.4-8.7 HB2 GLU 94 - HB3 ARG 92 far 0 50 0 - 9.2-9.7 HG3 PRO 70 - HG3 ARG 53 far 0 83 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3157 from cnoeabs.peaks (1.61, 1.83, 27.58 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 53 + HG3 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 63 - HG3 ARG 53 far 0 99 0 - 5.6-9.8 HG LEU 51 - HG3 ARG 53 far 0 73 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 3158 from cnoeabs.peaks (1.83, 1.83, 27.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 53 + HG3 ARG 53 OK 100 100 - 100 HB3 ARG 92 + HB3 ARG 92 OK 58 58 - 100 Peak 3159 from cnoeabs.peaks (3.18, 1.83, 27.58 ppm; 3.72 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 92 + HB3 ARG 92 OK 46 46 100 100 2.8-3.6 3.5=100 HD2 ARG 92 + HB3 ARG 92 OK 44 44 100 100 2.1-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 3160 from cnoeabs.peaks (3.10, 1.83, 27.58 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 53 + HG3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 52 + HG3 ARG 53 OK 35 81 55 79 3.5-6.6 4.4/1014=40, 3152/1.8=19...(10) HD3 ARG 57 - HG3 ARG 53 far 0 60 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (8.54, 3.18, 43.53 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HD2 ARG 53 OK 100 100 100 100 1.9-4.9 1015=94, 1014/3.0=80...(15) H GLY 86 - HD2 ARG 81 far 0 47 0 - 7.3-10.0 Violated in 11 structures by 0.05 A. Peak 3162 from cnoeabs.peaks (3.89, 3.18, 43.53 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.0-3.9 3170/1.8=74, 3.0/3163=72...(16) HB THR 95 - HD2 ARG 81 far 0 57 0 - 6.2-10.6 HD3 PRO 68 - HD2 ARG 53 far 0 65 0 - 7.0-8.7 HB3 ASN 79 - HD2 ARG 53 far 0 100 0 - 7.4-10.7 HB3 ASN 79 - HD2 ARG 81 far 0 57 0 - 8.1-9.7 HD2 PRO 68 - HD2 ARG 53 far 0 71 0 - 8.6-10.3 HB THR 62 - HD2 ARG 53 far 0 65 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3163 from cnoeabs.peaks (1.74, 3.18, 43.53 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ARG 53 + HD2 ARG 53 OK 99 100 100 99 2.5-3.3 3.6=82, 3.0/3162=41...(12) HB VAL 66 - HD2 ARG 53 far 10 99 10 - 3.6-7.7 HB3 LEU 55 - HD2 ARG 53 far 0 73 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (2.02, 3.18, 43.53 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HD2 ARG 53 OK 100 100 100 100 3.5-3.7 3.6=100 HB2 GLU 56 - HD2 ARG 53 far 13 85 15 - 3.7-6.2 HB2 LEU 55 - HD2 ARG 53 far 0 78 0 - 6.5-9.3 HG3 PRO 70 - HD2 ARG 53 far 0 83 0 - 9.2-13.3 HG3 PRO 60 - HD2 ARG 53 far 0 71 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 3165 from cnoeabs.peaks (1.61, 3.18, 43.53 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 63 - HD2 ARG 53 far 0 99 0 - 4.9-9.4 HG LEU 51 - HD2 ARG 53 far 0 73 0 - 8.3-11.0 HG LEU 101 - HD2 ARG 81 far 0 54 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3166 from cnoeabs.peaks (1.83, 3.18, 43.53 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 63 - HD2 ARG 53 far 0 99 0 - 4.7-9.5 HB3 ARG 57 - HD2 ARG 53 far 0 92 0 - 6.0-10.1 HB2 PRO 60 - HD2 ARG 53 far 0 73 0 - 8.6-10.9 HG3 GLU 73 - HD2 ARG 81 far 0 51 0 - 9.7-13.7 HG2 GLU 73 - HD2 ARG 81 far 0 52 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3167 from cnoeabs.peaks (3.18, 3.18, 43.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 53 + HD2 ARG 53 OK 100 100 - 100 HD2 ARG 81 + HD2 ARG 81 OK 34 34 - 100 Peak 3168 from cnoeabs.peaks (3.10, 3.18, 43.53 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 53 + HD2 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 52 - HD2 ARG 53 far 4 81 5 - 3.1-8.1 HD3 ARG 57 - HD2 ARG 53 far 0 60 0 - 5.0-8.1 HB3 CYS 76 - HD2 ARG 81 far 0 43 0 - 9.4-12.0 HB3 ASP 100 - HD2 ARG 81 far 0 40 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3169 from cnoeabs.peaks (8.54, 3.10, 43.53 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.0-4.7 1014/3.0=82, 3161/1.8=80...(20) Violated in 8 structures by 0.01 A. Peak 3170 from cnoeabs.peaks (3.89, 3.10, 43.53 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.1-4.4 3162/1.8=78, 3146/3.0=66...(14) HD3 PRO 68 - HD3 ARG 53 far 0 65 0 - 6.8-9.5 HB3 ASN 79 - HD3 ARG 53 far 0 100 0 - 7.1-10.5 HD2 PRO 68 - HD3 ARG 53 far 0 71 0 - 8.4-10.8 Violated in 12 structures by 0.08 A. Peak 3171 from cnoeabs.peaks (1.74, 3.10, 43.53 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.2-3.7 3.6=100 HB VAL 66 - HD3 ARG 53 far 15 99 15 - 3.8-8.7 HB3 LEU 55 - HD3 ARG 53 far 0 73 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (2.02, 3.10, 43.53 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.7-4.1 3.6=100 HB2 GLU 56 - HD3 ARG 53 far 8 85 10 - 3.4-7.5 HB2 LEU 55 - HD3 ARG 53 far 0 78 0 - 6.9-9.5 HG3 PRO 70 - HD3 ARG 53 far 0 83 0 - 8.4-13.0 HG3 PRO 60 - HD3 ARG 53 far 0 71 0 - 9.8-13.6 Violated in 2 structures by 0.01 A. Peak 3173 from cnoeabs.peaks (1.61, 3.10, 43.53 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 63 - HD3 ARG 53 far 0 99 0 - 6.1-10.4 HG LEU 51 - HD3 ARG 53 far 0 73 0 - 8.2-10.2 HB2 LEU 59 - HD3 ARG 53 far 0 93 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 3174 from cnoeabs.peaks (1.83, 3.10, 43.53 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.2-3.0 3.0=100 HG13 ILE 63 - HD3 ARG 53 far 0 99 0 - 5.1-10.5 HB3 ARG 57 - HD3 ARG 53 far 0 92 0 - 6.6-10.6 HB2 PRO 60 - HD3 ARG 53 far 0 73 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 3175 from cnoeabs.peaks (3.18, 3.10, 43.53 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 53 + HD3 ARG 53 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3176 from cnoeabs.peaks (3.10, 3.10, 43.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 53 + HD3 ARG 53 OK 100 100 - 100 Peak 3177 from cnoeabs.peaks (8.94, 3.75, 57.78 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA LEU 54 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (3.75, 3.75, 57.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 54 + HA LEU 54 OK 100 100 - 100 Peak 3179 from cnoeabs.peaks (2.33, 3.75, 57.78 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 54 + HA LEU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLU 56 - HA LEU 54 far 0 92 0 - 6.9-8.0 HB3 ASN 118 - HA LEU 54 far 0 78 0 - 8.5-10.7 HB3 PRO 60 - HA LEU 54 far 0 97 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 3180 from cnoeabs.peaks (1.15, 3.75, 57.78 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HA LEU 54 OK 100 100 100 100 2.2-2.3 3.0=100 QD2 LEU 117 + HA LEU 54 OK 60 81 90 83 4.4-4.8 8012/4.0=40...(7) QG2 VAL 50 - HA LEU 54 far 0 81 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 3181 from cnoeabs.peaks (1.28, 3.75, 57.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 54 + HA LEU 54 OK 100 100 100 100 3.3-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3182 from cnoeabs.peaks (0.21, 3.75, 57.78 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HA LEU 54 OK 100 100 100 100 2.2-2.4 3206=100, 3205/3.0=37...(17) QD2 LEU 21 + HA LEU 54 OK 72 85 100 85 3.2-3.8 6420=28, 6415/8730=21...(11) Violated in 0 structures by 0.00 A. Peak 3183 from cnoeabs.peaks (0.71, 3.75, 57.78 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HA LEU 54 OK 100 100 100 100 3.9-4.0 4.0=100 QD1 LEU 114 - HA LEU 54 far 0 89 0 - 6.9-7.7 QG1 VAL 66 - HA LEU 54 far 0 97 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (8.94, 2.33, 42.10 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.1-2.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 3185 from cnoeabs.peaks (3.75, 2.33, 42.10 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HA CYS 87 - HB2 LEU 54 far 0 97 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 3186 from cnoeabs.peaks (2.33, 2.33, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 54 + HB2 LEU 54 OK 100 100 - 100 Peak 3187 from cnoeabs.peaks (1.15, 2.33, 42.10 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HB2 LEU 54 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 117 + HB2 LEU 54 OK 76 81 100 94 3.4-3.9 8012/3.1=52, 3208/3.1=27...(12) QG2 VAL 50 - HB2 LEU 54 far 0 81 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 3188 from cnoeabs.peaks (1.28, 2.33, 42.10 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.4-2.5 3.0=100 QG2 ILE 80 - HB2 LEU 54 far 0 92 0 - 7.9-8.9 QD1 ILE 80 - HB2 LEU 54 far 0 93 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3189 from cnoeabs.peaks (0.21, 2.33, 42.10 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HB2 LEU 54 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 21 + HB2 LEU 54 OK 83 85 100 98 3.0-3.7 6420/3.0=45...(16) Violated in 0 structures by 0.00 A. Peak 3190 from cnoeabs.peaks (0.71, 2.33, 42.10 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HB2 LEU 54 OK 100 100 100 100 2.2-2.3 3.1=100 QD1 LEU 114 - HB2 LEU 54 far 0 89 0 - 5.4-6.2 QG1 VAL 66 - HB2 LEU 54 far 0 97 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (8.94, 1.15, 42.10 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.7-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (3.75, 1.15, 42.10 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3193 from cnoeabs.peaks (2.33, 1.15, 42.10 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 54 + HB3 LEU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 118 - HB3 LEU 54 far 0 78 0 - 7.9-10.5 HG3 GLU 56 - HB3 LEU 54 far 0 92 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 3194 from cnoeabs.peaks (1.15, 1.15, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 54 + HB3 LEU 54 OK 100 100 - 100 Peak 3195 from cnoeabs.peaks (1.28, 1.15, 42.10 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 54 + HB3 LEU 54 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 80 - HB3 LEU 54 far 0 92 0 - 9.0-10.3 QG2 THR 19 - HB3 LEU 54 far 0 71 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3196 from cnoeabs.peaks (0.21, 1.15, 42.10 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 21 + HB3 LEU 54 OK 83 85 100 98 2.0-2.4 6420/3.0=43...(18) Violated in 0 structures by 0.00 A. Peak 3197 from cnoeabs.peaks (0.71, 1.15, 42.10 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HB3 LEU 54 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 LEU 114 - HB3 LEU 54 far 0 89 0 - 5.1-5.8 QG1 VAL 66 - HB3 LEU 54 far 0 97 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3198 from cnoeabs.peaks (8.94, 1.28, 26.77 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HG LEU 54 OK 100 100 100 100 4.0-4.4 1021=100, 1023/2.1=91...(9) Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (3.75, 1.28, 26.77 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 54 + HG LEU 54 OK 100 100 100 100 3.3-3.6 3.7=100 HA CYS 87 - HG LEU 54 far 0 97 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (2.33, 1.28, 26.77 ppm; 4.52 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 54 + HG LEU 54 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ASN 118 - HG LEU 54 far 0 78 0 - 6.5-9.0 HG3 GLU 56 - HG LEU 54 far 0 92 0 - 7.9-9.4 HB3 GLU 82 - HG LEU 54 far 0 98 0 - 9.4-12.0 HB2 GLU 82 - HG LEU 54 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3201 from cnoeabs.peaks (1.15, 1.28, 26.77 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HG LEU 54 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 117 + HG LEU 54 OK 79 81 100 98 1.9-2.0 8012/2.1=71, 3208/2.1=38...(13) QG2 VAL 50 - HG LEU 54 far 0 81 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (1.28, 1.28, 26.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 54 + HG LEU 54 OK 100 100 - 100 Peak 3203 from cnoeabs.peaks (0.21, 1.28, 26.77 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 54 + HG LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 21 + HG LEU 54 OK 79 85 100 93 3.6-4.1 3217/2.1=32, 6420/3.7=31...(15) Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (0.71, 1.28, 26.77 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + HG LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 114 - HG LEU 54 far 0 89 0 - 5.4-6.0 QG1 VAL 66 - HG LEU 54 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3205 from cnoeabs.peaks (8.94, 0.21, 22.86 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + QD1 LEU 54 OK 100 100 100 100 4.1-4.3 3.0/3206=79, 1023/2.1=76...(12) Violated in 18 structures by 0.03 A. Peak 3206 from cnoeabs.peaks (3.75, 0.21, 22.86 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 54 + QD1 LEU 54 OK 98 100 100 98 2.2-2.4 3182=53, 3.0/3205=35...(17) HA CYS 87 - QD1 LEU 54 far 0 97 0 - 7.8-9.3 HB3 SER 13 - QD1 LEU 54 far 0 89 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (2.33, 0.21, 22.86 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 54 + QD1 LEU 54 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ASN 118 - QD1 LEU 54 far 8 78 10 - 4.4-6.4 HG2 GLN 16 - QD1 LEU 54 far 0 68 0 - 7.4-11.4 HG3 GLU 56 - QD1 LEU 54 far 0 92 0 - 7.6-8.8 HB3 PRO 60 - QD1 LEU 54 far 0 97 0 - 8.6-10.8 HB VAL 18 - QD1 LEU 54 far 0 65 0 - 8.6-9.7 HB3 GLU 82 - QD1 LEU 54 far 0 98 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (1.15, 0.21, 22.86 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + QD1 LEU 54 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 117 + QD1 LEU 54 OK 79 81 100 98 1.9-3.0 8012/2.1=56, 2.1/6530=34...(18) QG2 VAL 50 - QD1 LEU 54 far 0 81 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (1.28, 0.21, 22.86 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 54 + QD1 LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 19 - QD1 LEU 54 far 0 71 0 - 7.0-8.5 QG2 THR 116 - QD1 LEU 54 far 0 95 0 - 7.7-8.4 QG2 ILE 80 - QD1 LEU 54 far 0 92 0 - 8.6-9.5 QD1 ILE 80 - QD1 LEU 54 far 0 93 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (0.21, 0.21, 22.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 54 + QD1 LEU 54 OK 100 100 - 100 Peak 3211 from cnoeabs.peaks (0.71, 0.21, 22.86 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 54 + QD1 LEU 54 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 114 - QD1 LEU 54 far 0 89 0 - 4.2-5.2 QD2 LEU 111 - QD1 LEU 54 far 0 68 0 - 8.8-9.9 QG1 VAL 66 - QD1 LEU 54 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (8.94, 0.71, 26.03 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 54 + QD2 LEU 54 OK 100 100 100 100 4.1-4.2 1023=100, 3205/2.1=77...(11) H LEU 54 - QD1 LEU 114 far 0 89 0 - 7.0-7.9 H PHE 107 - QD1 LEU 114 far 0 81 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (3.75, 0.71, 26.03 ppm; 4.08 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 54 + QD2 LEU 54 OK 100 100 100 100 3.9-4.0 4.0=100 HA GLU 73 + QD1 LEU 77 OK 50 56 95 95 3.4-5.3 3.0/7439=51...(11) HA GLU 38 - QD1 LEU 114 far 0 82 0 - 5.7-6.6 HB3 SER 13 - QD1 LEU 114 far 0 73 0 - 6.4-7.9 HB2 SER 72 - QD1 LEU 77 far 0 27 0 - 6.5-8.1 HA LEU 54 - QD1 LEU 114 far 0 89 0 - 6.9-7.7 HA CYS 87 - QD2 LEU 54 far 0 97 0 - 7.4-8.4 HB3 SER 13 - QD2 LEU 54 far 0 89 0 - 9.3-10.7 HA GLU 38 - QD2 LEU 54 far 0 97 0 - 9.5-10.6 HD2 PRO 30 - QD1 LEU 114 far 0 70 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3214 from cnoeabs.peaks (2.33, 0.71, 26.03 ppm; 3.89 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 54 + QD2 LEU 54 OK 100 100 100 100 2.2-2.3 3.1=100 HB3 ASN 118 - QD2 LEU 54 far 0 78 0 - 4.9-7.3 HB2 LEU 54 - QD1 LEU 114 far 0 89 0 - 5.4-6.2 HB3 ASN 118 - QD1 LEU 114 far 0 63 0 - 6.3-8.1 HG2 GLN 16 - QD1 LEU 114 far 0 54 0 - 6.5-9.4 HB VAL 18 - QD1 LEU 114 far 0 52 0 - 7.0-7.5 HG2 GLN 16 - QD2 LEU 54 far 0 68 0 - 7.6-11.4 HG3 GLU 56 - QD2 LEU 54 far 0 92 0 - 8.3-9.4 HB3 GLU 82 - QD2 LEU 54 far 0 98 0 - 8.4-10.3 HG2 PRO 70 - QD1 LEU 77 far 0 43 0 - 8.5-9.7 HB VAL 18 - QD2 LEU 54 far 0 65 0 - 8.9-9.4 HB2 GLU 82 - QD2 LEU 54 far 0 98 0 - 9.0-11.6 HB3 GLU 82 - QD1 LEU 77 far 0 53 0 - 9.3-11.6 HB2 GLU 82 - QD1 LEU 77 far 0 53 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (1.15, 0.71, 26.03 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 54 + QD2 LEU 54 OK 100 100 100 100 2.3-2.4 3.1=100 QD2 LEU 117 + QD2 LEU 54 OK 79 81 100 98 1.9-2.2 8012=73, 8000/4664=28...(18) QD2 LEU 117 - QD1 LEU 114 far 0 65 0 - 4.6-5.2 HB3 LEU 54 - QD1 LEU 114 far 0 89 0 - 5.1-5.8 QG2 VAL 50 - QD2 LEU 54 far 0 81 0 - 5.7-6.4 QG2 VAL 50 - QD1 LEU 114 far 0 65 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (1.28, 0.71, 26.03 ppm; 3.29 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 54 + QD2 LEU 54 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 80 - QD1 LEU 77 far 0 48 0 - 4.3-4.9 HG LEU 54 - QD1 LEU 114 far 0 89 0 - 5.4-6.0 QG2 ILE 80 - QD1 LEU 77 far 0 47 0 - 5.8-6.5 QG2 ILE 80 - QD2 LEU 54 far 0 92 0 - 6.5-7.5 QG2 ILE 80 - QD1 LEU 114 far 0 77 0 - 6.5-7.3 QG2 THR 116 - QD2 LEU 54 far 0 95 0 - 7.4-8.0 QD1 ILE 80 - QD1 LEU 114 far 0 78 0 - 7.5-8.3 QG2 THR 19 - QD1 LEU 114 far 0 57 0 - 7.6-9.1 QD1 ILE 80 - QD2 LEU 54 far 0 93 0 - 7.8-8.9 QG2 THR 19 - QD2 LEU 54 far 0 71 0 - 7.9-9.4 QG2 THR 116 - QD1 LEU 114 far 0 80 0 - 8.1-8.5 HB3 LEU 84 - QD2 LEU 54 far 0 60 0 - 9.1-10.8 HB3 LEU 84 - QD1 LEU 77 far 0 27 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (0.21, 0.71, 26.03 ppm; 2.84 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 54 + QD2 LEU 54 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 21 + QD2 LEU 54 OK 73 85 100 86 1.8-2.1 8424/8425=20...(18) QD2 LEU 21 + QD1 LEU 114 OK 30 70 95 46 3.3-3.8 6411/2.1=30, 6337/6336=9...(5) QD1 LEU 54 - QD1 LEU 114 far 0 89 0 - 4.2-5.2 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (0.71, 0.71, 26.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 54 + QD2 LEU 54 OK 100 100 - 100 QD1 LEU 114 + QD1 LEU 114 OK 73 73 - 100 QD1 LEU 77 + QD1 LEU 77 OK 43 43 - 100 Peak 3219 from cnoeabs.peaks (8.12, 4.06, 57.73 ppm; 4.01 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 3220 from cnoeabs.peaks (4.06, 4.06, 57.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + HA LEU 55 OK 100 100 - 100 Peak 3221 from cnoeabs.peaks (2.00, 4.06, 57.73 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 55 + HA LEU 55 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ARG 53 - HA LEU 55 far 0 78 0 - 7.4-7.8 HG2 PRO 60 - HA LEU 55 far 0 99 0 - 9.2-10.2 HG LEU 114 - HA LEU 55 far 0 81 0 - 9.5-10.2 HG LEU 45 - HA LEU 55 far 0 60 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3222 from cnoeabs.peaks (1.72, 4.06, 57.73 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 55 + HA LEU 55 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 ARG 53 - HA LEU 55 far 0 73 0 - 7.6-8.2 HB2 LEU 91 - HA LEU 55 far 0 89 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (1.88, 4.06, 57.73 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 55 + HA LEU 55 OK 100 100 100 100 3.4-3.6 4.3=65, 2.1/3248=58...(18) HB2 LEU 58 + HA LEU 55 OK 83 96 90 96 3.7-5.3 3.1/8292=54, 7057=47...(10) HG LEU 84 - HA LEU 55 far 0 100 0 - 9.5-11.2 HB VAL 50 - HA LEU 55 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3224 from cnoeabs.peaks (0.94, 4.06, 57.73 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.99: * QD1 LEU 55 + HA LEU 55 OK 99 100 100 99 2.2-2.3 3248=69, 1029/3.0=30...(21) QD1 LEU 117 + HA LEU 55 OK 54 68 100 79 2.1-3.3 2.1/7009=36, 3248=31...(11) QD1 ILE 63 - HA LEU 55 far 0 99 0 - 4.7-6.0 QD1 LEU 126 - HA LEU 55 far 0 65 0 - 7.8-9.7 QG2 ILE 124 - HA LEU 55 far 0 76 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3225 from cnoeabs.peaks (0.85, 4.06, 57.73 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 55 + HA LEU 55 OK 100 100 100 100 3.9-4.0 4.0=97, 2.1/3248=62...(16) QD1 LEU 59 + HA LEU 55 OK 67 99 75 90 4.2-6.8 1057/7071=41...(8) QD2 LEU 114 - HA LEU 55 far 0 100 0 - 6.1-6.7 QD2 LEU 126 - HA LEU 55 far 0 73 0 - 7.0-10.7 HB2 ASN 118 - HA LEU 55 far 0 68 0 - 7.2-10.8 QD1 LEU 93 - HA LEU 55 far 0 85 0 - 7.6-8.4 Violated in 2 structures by 0.00 A. Peak 3226 from cnoeabs.peaks (8.12, 2.00, 41.36 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.1-2.2 1026=100, 1027/1.8=86...(15) H GLY 39 - HB2 LEU 41 far 0 38 0 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (4.06, 2.00, 41.36 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 44 - HB2 LEU 41 far 0 59 0 - 7.0-8.3 HD3 PRO 37 - HB2 LEU 41 far 0 56 0 - 7.3-9.5 HA SER 112 - HB2 LEU 41 far 0 64 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (2.00, 2.00, 41.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 55 + HB2 LEU 55 OK 100 100 - 100 HB2 LEU 41 + HB2 LEU 41 OK 50 50 - 100 Peak 3229 from cnoeabs.peaks (1.72, 2.00, 41.36 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 55 + HB2 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 53 - HB2 LEU 55 far 0 73 0 - 6.6-7.6 HB2 LEU 91 - HB2 LEU 55 far 0 89 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 3230 from cnoeabs.peaks (1.88, 2.00, 41.36 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 58 - HB2 LEU 55 far 0 96 0 - 6.3-8.0 HB VAL 50 - HB2 LEU 41 far 0 64 0 - 6.8-9.6 HG LEU 84 - HB2 LEU 55 far 0 100 0 - 7.6-9.0 HB VAL 50 - HB2 LEU 55 far 0 100 0 - 8.8-9.4 HB2 LEU 84 - HB2 LEU 55 far 0 85 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (0.94, 2.00, 41.36 ppm; 3.37 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 55 + HB2 LEU 55 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 ILE 63 + HB2 LEU 55 OK 98 99 100 99 2.7-3.8 8309=83, 8310/1.8=55...(12) QD1 LEU 41 + HB2 LEU 41 OK 64 64 100 100 2.1-3.2 3.1=100 QD1 LEU 117 - HB2 LEU 55 poor 17 68 25 - 3.7-5.3 QD2 LEU 27 - HB2 LEU 41 poor 12 58 20 - 4.0-6.3 HB2 GLN 42 - HB2 LEU 41 far 7 50 15 - 4.1-6.0 QD1 LEU 27 - HB2 LEU 41 far 0 61 0 - 5.2-7.8 QG2 VAL 115 - HB2 LEU 41 far 0 59 0 - 7.1-8.0 QG2 VAL 49 - HB2 LEU 55 far 0 92 0 - 9.6-10.1 QG2 ILE 22 - HB2 LEU 41 far 0 59 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (0.85, 2.00, 41.36 ppm; 3.62 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 114 - HB2 LEU 41 far 0 64 0 - 4.9-6.7 QD1 LEU 59 - HB2 LEU 55 far 0 99 0 - 5.3-7.9 QD2 LEU 114 - HB2 LEU 55 far 0 100 0 - 6.3-6.9 QD1 LEU 93 - HB2 LEU 55 far 0 85 0 - 8.2-9.1 HG13 ILE 22 - HB2 LEU 41 far 0 60 0 - 8.8-11.1 QG1 VAL 115 - HB2 LEU 41 far 0 50 0 - 9.4-10.3 QD2 LEU 126 - HB2 LEU 55 far 0 73 0 - 9.4-13.1 HG13 ILE 80 - HB2 LEU 55 far 0 81 0 - 9.5-10.9 HB2 ASN 118 - HB2 LEU 55 far 0 68 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (8.12, 1.72, 41.36 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.9-3.0 1027=100, 1026/1.8=85...(14) HD22 ASN 79 - HB3 LEU 77 far 0 84 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (4.06, 1.72, 41.36 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-2.3 3.0=100 HA TYR 102 - HB3 LEU 77 far 0 89 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (2.00, 1.72, 41.36 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 53 - HB3 LEU 55 far 0 78 0 - 7.7-8.4 HG LEU 114 - HB3 LEU 55 far 0 81 0 - 9.0-9.7 HG LEU 45 - HB3 LEU 55 far 0 60 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (1.72, 1.72, 41.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + HB3 LEU 55 OK 100 100 - 100 HB3 LEU 77 + HB3 LEU 77 OK 91 91 - 100 Peak 3237 from cnoeabs.peaks (1.88, 1.72, 41.36 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 55 + HB3 LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 73 - HB3 LEU 77 far 3 56 5 - 4.7-7.3 HB2 ARG 81 - HB3 LEU 77 far 0 64 0 - 4.8-7.2 HB2 LEU 58 - HB3 LEU 55 far 0 96 0 - 5.5-7.0 HG LEU 84 - HB3 LEU 55 far 0 100 0 - 7.4-9.0 HB2 LEU 84 - HB3 LEU 55 far 0 85 0 - 8.5-10.0 HG LEU 84 - HB3 LEU 77 far 0 93 0 - 9.4-10.3 HB VAL 50 - HB3 LEU 55 far 0 100 0 - 9.6-10.2 HB2 LEU 84 - HB3 LEU 77 far 0 75 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (0.94, 1.72, 41.36 ppm; 3.59 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 ILE 63 + HB3 LEU 55 OK 74 99 75 99 3.9-4.9 8310=76, 8309/1.8=73...(12) QD1 LEU 117 + HB3 LEU 55 OK 49 68 100 73 2.3-4.0 3250=28, ~7009=26...(9) QG2 VAL 49 - HB3 LEU 77 far 0 82 0 - 8.8-9.9 QD1 LEU 126 - HB3 LEU 55 far 0 65 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (0.85, 1.72, 41.36 ppm; 3.79 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 LEU 59 + HB3 LEU 55 OK 52 99 60 86 4.4-7.4 3253/3.1=27, 3246/3.0=26...(13) HG13 ILE 80 - HB3 LEU 77 far 0 71 0 - 5.0-7.7 QD2 LEU 114 - HB3 LEU 55 far 0 100 0 - 5.7-6.2 QD1 LEU 93 - HB3 LEU 55 far 0 85 0 - 6.8-7.7 HB2 ASN 118 - HB3 LEU 55 far 0 68 0 - 8.3-11.7 QD2 LEU 126 - HB3 LEU 55 far 0 73 0 - 8.7-12.2 HG13 ILE 80 - HB3 LEU 55 far 0 81 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3240 from cnoeabs.peaks (8.12, 1.88, 26.99 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HG LEU 55 OK 100 100 100 100 4.1-4.2 4.7=100 HD22 ASN 79 - HG3 PRO 68 far 0 82 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 3241 from cnoeabs.peaks (4.06, 1.88, 26.99 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 55 + HG LEU 55 OK 100 100 100 100 3.4-3.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (2.00, 1.88, 26.99 ppm; 2.67 A): 3 out of 6 assignments used, quality = 0.99: * HB2 LEU 55 + HG LEU 55 OK 91 100 100 91 2.4-2.5 3.0=72, 1026/1028=22...(9) HB3 PRO 68 + HG3 PRO 68 OK 75 75 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HG3 PRO 68 OK 69 69 100 100 1.8-1.8 1.8=100 HB3 ARG 53 - HG LEU 55 far 0 78 0 - 8.0-8.6 HG2 PRO 60 - HG LEU 55 far 0 99 0 - 8.3-9.3 HB2 ARG 71 - HG3 PRO 68 far 0 55 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (1.72, 1.88, 26.99 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 55 + HG LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 71 - HG3 PRO 68 far 0 58 0 - 7.6-11.9 HB2 ARG 53 - HG LEU 55 far 0 73 0 - 8.1-8.6 HB2 LEU 91 - HG LEU 55 far 0 89 0 - 8.1-9.7 HB3 ARG 71 - HG3 PRO 68 far 0 86 0 - 9.3-11.5 HB2 ARG 53 - HG3 PRO 68 far 0 62 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.88, 1.88, 26.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 55 + HG LEU 55 OK 100 100 - 100 HG3 PRO 68 + HG3 PRO 68 OK 82 82 - 100 Peak 3245 from cnoeabs.peaks (0.94, 1.88, 26.99 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 63 + HG LEU 55 OK 97 99 100 98 2.1-3.5 8309/3.0=54, 8310/3.0=48...(14) QD1 LEU 117 - HG LEU 55 poor 14 68 20 - 4.0-5.4 QG2 VAL 49 - HG3 PRO 68 far 0 80 0 - 5.0-6.4 QG2 ILE 124 - HG LEU 55 far 0 76 0 - 9.6-12.8 QD1 LEU 126 - HG LEU 55 far 0 65 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (0.85, 1.88, 26.99 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 59 + HG LEU 55 OK 80 99 85 94 3.5-6.2 3.2/8298=35, 3253/2.1=33...(14) QD2 LEU 114 - HG LEU 55 far 0 100 0 - 8.1-8.6 QD2 LEU 126 - HG LEU 55 far 0 73 0 - 8.8-12.5 QD1 LEU 93 - HG LEU 55 far 0 85 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (8.12, 0.94, 23.76 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 55 + QD1 LEU 55 OK 100 100 100 100 4.2-4.3 1029=69, 1028/2.1=58...(12) HD22 ASN 79 + QG2 VAL 49 OK 79 80 100 100 2.7-3.8 7383=78, 1.7/7381=54...(19) H LEU 55 - QD1 LEU 117 far 9 61 15 - 4.2-5.5 H LEU 55 - QG2 VAL 49 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (4.06, 0.94, 23.76 ppm; 3.04 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 55 + QD1 LEU 55 OK 98 100 100 98 2.2-2.3 3224=60, 3.0/1029=28...(21) HA LEU 55 + QD1 LEU 117 OK 43 61 100 70 2.1-3.3 7009/2.1=34, 3224=33...(9) HA VAL 120 - QD1 LEU 117 far 0 34 0 - 6.1-6.9 HA SER 44 - QG2 VAL 49 far 0 84 0 - 6.2-7.6 HA VAL 120 - QD1 LEU 55 far 0 68 0 - 8.4-9.9 HA SER 112 - QD1 LEU 117 far 0 61 0 - 8.8-9.4 HA TYR 102 - QG2 VAL 49 far 0 85 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3249 from cnoeabs.peaks (2.00, 0.94, 23.76 ppm; 3.69 A): 3 out of 20 assignments used, quality = 1.00: * HB2 LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 PRO 68 + QG2 VAL 49 OK 56 73 85 90 3.6-5.5 ~6905=40, 3.9/7240=37...(9) HB2 LEU 55 + QD1 LEU 117 OK 26 61 60 70 3.7-5.3 ~7009=28, 3.0/3224=23...(8) HG2 PRO 68 - QG2 VAL 49 far 0 67 0 - 5.0-6.8 HB3 ARG 53 - QG2 VAL 49 far 0 65 0 - 6.1-7.5 HB ILE 124 - QD1 LEU 117 far 0 47 0 - 6.5-9.0 HB2 LYS 46 - QG2 VAL 49 far 0 89 0 - 7.1-9.1 HG2 PRO 60 - QD1 LEU 55 far 0 99 0 - 7.3-7.9 HG LEU 114 - QD1 LEU 117 far 0 42 0 - 7.3-8.0 HG LEU 45 - QG2 VAL 49 far 0 48 0 - 8.1-9.3 HB3 ARG 53 - QD1 LEU 55 far 0 78 0 - 8.1-8.5 HB ILE 124 - QD1 LEU 55 far 0 87 0 - 8.1-10.9 HB2 ARG 71 - QG2 VAL 49 far 0 53 0 - 8.2-10.3 HB3 ARG 53 - QD1 LEU 117 far 0 41 0 - 8.4-9.4 HB2 GLU 94 - QD1 LEU 117 far 0 60 0 - 8.9-10.5 HG LEU 45 - QD1 LEU 117 far 0 30 0 - 8.9-11.2 HG2 PRO 60 - QD1 LEU 117 far 0 58 0 - 9.0-10.0 HG LEU 114 - QD1 LEU 55 far 0 81 0 - 9.3-10.1 HB2 LEU 55 - QG2 VAL 49 far 0 90 0 - 9.6-10.1 HG LEU 45 - QD1 LEU 55 far 0 60 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3250 from cnoeabs.peaks (1.72, 0.94, 23.76 ppm; 3.36 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 55 + QD1 LEU 55 OK 100 100 100 100 2.3-2.4 3.1=100 HB3 LEU 55 + QD1 LEU 117 OK 39 61 100 64 2.3-4.0 ~7009=22, 3.0/3224=20...(8) HB2 LEU 91 - QD1 LEU 117 far 0 48 0 - 4.5-4.8 HB2 LEU 91 - QD1 LEU 55 far 0 89 0 - 4.8-6.1 HB2 ARG 53 - QG2 VAL 49 far 0 60 0 - 6.0-7.7 HG2 ARG 71 - QG2 VAL 49 far 0 55 0 - 6.4-10.2 HB3 ARG 71 - QG2 VAL 49 far 0 84 0 - 8.0-10.0 HB2 ARG 53 - QD1 LEU 55 far 0 73 0 - 8.3-8.7 HB2 ARG 53 - QD1 LEU 117 far 0 38 0 - 8.8-9.6 HB3 LEU 77 - QG2 VAL 49 far 0 87 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3251 from cnoeabs.peaks (1.88, 0.94, 23.76 ppm; 3.02 A): 3 out of 17 assignments used, quality = 1.00: * HG LEU 55 + QD1 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 58 + QD1 LEU 55 OK 29 96 75 40 3.3-4.5 7057/4.0=20...(4) HB2 LEU 58 + QD1 LEU 117 OK 23 54 95 45 3.1-4.5 8090/8084=23, ~7061=9...(7) HG LEU 55 - QD1 LEU 117 far 0 61 0 - 4.0-5.4 HG3 PRO 68 - QG2 VAL 49 far 0 80 0 - 5.0-6.4 HB VAL 50 - QG2 VAL 49 far 0 90 0 - 5.6-5.9 HB2 LYS 119 - QD1 LEU 117 far 0 61 0 - 6.6-6.9 HG LEU 84 - QD1 LEU 55 far 0 100 0 - 7.5-8.7 HB2 LEU 84 - QD1 LEU 55 far 0 85 0 - 7.8-9.2 HG LEU 84 - QD1 LEU 117 far 0 60 0 - 8.1-9.2 HB2 ARG 92 - QD1 LEU 55 far 0 99 0 - 8.5-9.3 HB2 LEU 84 - QD1 LEU 117 far 0 45 0 - 8.5-9.8 HB2 ARG 92 - QD1 LEU 117 far 0 58 0 - 8.6-8.9 HB3 GLU 28 - QG2 VAL 49 far 0 80 0 - 9.0-10.5 HB2 LYS 119 - QD1 LEU 55 far 0 100 0 - 9.1-10.6 HB2 ARG 81 - QG2 VAL 49 far 0 60 0 - 9.4-11.6 HB3 GLU 73 - QG2 VAL 49 far 0 53 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (0.94, 0.94, 23.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + QD1 LEU 55 OK 100 100 - 100 QG2 VAL 49 + QG2 VAL 49 OK 78 78 - 100 QD1 LEU 117 + QD1 LEU 117 OK 34 34 - 100 Peak 3253 from cnoeabs.peaks (0.85, 0.94, 23.76 ppm; 2.40 A): 2 out of 17 assignments used, quality = 1.00: * QD2 LEU 55 + QD1 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 59 + QD1 LEU 55 OK 53 99 90 59 1.8-4.2 3259=14, 3246/2.1=11...(16) QD1 LEU 59 - QD1 LEU 117 lone 1 59 40 6 3.0-5.3 3225/3224=3, 3239/3250=2 QD2 LEU 55 - QD1 LEU 117 far 0 61 0 - 3.3-4.8 QD1 LEU 93 - QD1 LEU 117 far 0 45 0 - 4.1-4.7 HB2 ASN 118 - QD1 LEU 117 far 0 34 0 - 4.9-6.4 QD2 LEU 114 - QD1 LEU 117 far 0 60 0 - 5.0-5.6 QD2 LEU 126 - QD1 LEU 117 far 0 38 0 - 5.0-8.0 QD1 LEU 93 - QD1 LEU 55 far 0 85 0 - 5.8-6.7 HG13 ILE 80 - QG2 VAL 49 far 0 67 0 - 6.3-8.2 QD2 LEU 126 - QD1 LEU 55 far 0 73 0 - 6.4-9.3 QD2 LEU 114 - QD1 LEU 55 far 0 100 0 - 6.4-7.0 HB2 ASN 118 - QD1 LEU 55 far 0 68 0 - 7.3-10.2 QG1 VAL 115 - QD1 LEU 117 far 0 47 0 - 7.3-7.6 QD2 LEU 55 - QG2 VAL 49 far 0 90 0 - 8.8-9.6 QD2 LEU 114 - QG2 VAL 49 far 0 89 0 - 9.1-9.8 QG1 VAL 115 - QD1 LEU 55 far 0 87 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (8.12, 0.85, 26.09 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 55 OK 100 100 100 100 4.1-4.2 4.6=100 H LEU 55 - QD1 LEU 59 far 0 59 0 - 6.4-8.7 HD22 ASN 79 - QD2 LEU 55 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (4.06, 0.85, 26.09 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 55 + QD2 LEU 55 OK 100 100 100 100 3.9-4.0 4.0=100 HA LEU 55 + QD1 LEU 59 OK 50 59 90 95 4.2-6.8 7071/1057=49...(8) HA VAL 120 - QD1 LEU 59 far 0 33 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (2.00, 0.85, 26.09 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.2-2.4 3.1=100 HG2 PRO 60 - QD1 LEU 59 far 0 56 0 - 5.2-7.4 HB2 LEU 55 - QD1 LEU 59 far 0 59 0 - 5.3-7.9 HB ILE 124 - QD1 LEU 59 far 0 45 0 - 5.8-9.4 HB3 ARG 53 - QD2 LEU 55 far 0 78 0 - 7.4-8.2 HG2 PRO 60 - QD2 LEU 55 far 0 99 0 - 8.8-9.6 HG LEU 45 - QD2 LEU 55 far 0 60 0 - 8.8-11.3 HG LEU 114 - QD2 LEU 55 far 0 81 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3257 from cnoeabs.peaks (1.72, 0.85, 26.09 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.3-2.5 3.1=100 HB2 LEU 91 - QD1 LEU 59 poor 9 47 20 - 4.1-6.9 HB3 LEU 55 - QD1 LEU 59 far 3 59 5 - 4.4-7.4 HB2 LEU 91 - QD2 LEU 55 far 0 89 0 - 5.6-7.3 HB2 ARG 53 - QD2 LEU 55 far 0 73 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3258 from cnoeabs.peaks (1.88, 0.85, 26.09 ppm; 3.30 A): 3 out of 13 assignments used, quality = 1.00: * HG LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 55 + QD1 LEU 59 OK 42 59 80 88 3.5-6.2 3246=29, 2.1/3253=29...(14) HB2 LEU 58 + QD1 LEU 59 OK 35 53 85 79 3.8-5.1 5646/1057=29...(12) HG LEU 84 - QD2 LEU 55 far 0 100 0 - 5.6-6.6 HB2 LEU 58 - QD2 LEU 55 far 0 96 0 - 5.9-7.1 HB2 LEU 84 - QD2 LEU 55 far 0 85 0 - 6.0-7.2 HB2 ARG 92 - QD1 LEU 59 far 0 56 0 - 6.9-8.2 HB2 ARG 81 - QD2 LEU 55 far 0 73 0 - 8.1-10.1 HB2 LYS 119 - QD1 LEU 59 far 0 59 0 - 8.9-10.6 HB2 LEU 84 - QD1 LEU 59 far 0 44 0 - 9.2-12.9 HB2 ARG 92 - QD2 LEU 55 far 0 99 0 - 9.2-10.4 HB VAL 50 - QD2 LEU 55 far 0 100 0 - 9.2-9.8 HG LEU 84 - QD1 LEU 59 far 0 58 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3259 from cnoeabs.peaks (0.94, 0.85, 26.09 ppm; 2.58 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 55 + QD2 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 63 + QD2 LEU 55 OK 87 99 100 87 1.7-2.4 8309/3.1=26, 8310/3.1=22...(19) QD1 LEU 55 + QD1 LEU 59 OK 40 59 90 76 1.8-4.2 3253=34, 2.1/3246=13...(18) QD1 LEU 117 - QD1 LEU 59 poor 17 33 50 - 3.0-5.3 QD1 LEU 117 - QD2 LEU 55 far 7 68 10 - 3.3-4.8 QG2 ILE 124 - QD1 LEU 59 far 0 38 0 - 4.5-7.8 QD1 ILE 63 - QD1 LEU 59 far 0 57 0 - 4.6-7.1 QD1 LEU 126 - QD1 LEU 59 far 0 32 0 - 5.9-8.5 QG2 VAL 49 - QD2 LEU 55 far 0 92 0 - 8.8-9.6 QG2 ILE 124 - QD2 LEU 55 far 0 76 0 - 8.9-11.3 QD1 LEU 126 - QD2 LEU 55 far 0 65 0 - 9.3-11.0 QG2 VAL 115 - QD2 LEU 55 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3260 from cnoeabs.peaks (0.85, 0.85, 26.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 55 + QD2 LEU 55 OK 100 100 - 100 QD1 LEU 59 + QD1 LEU 59 OK 57 57 - 100 Peak 3261 from cnoeabs.peaks (7.62, 4.17, 57.27 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 100 100 2.8-2.9 2.9=100 H ARG 57 + HA GLU 56 OK 62 63 100 98 3.5-3.5 3.6=94, 259/3.0=34...(8) Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (4.17, 4.17, 57.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 Peak 3263 from cnoeabs.peaks (2.04, 4.17, 57.27 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.7-3.0 3.0=100 HB ILE 63 - HA GLU 56 far 11 73 15 - 4.2-5.6 HG3 PRO 60 - HA GLU 56 far 0 99 0 - 5.5-6.3 HB3 ARG 53 - HA GLU 56 far 0 85 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (1.79, 4.17, 57.27 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.7-3.0 3.0=100 HG13 ILE 63 + HA GLU 56 OK 57 63 95 95 2.9-4.7 1.8/7022=26, ~7021=25...(21) HB2 PRO 60 - HA GLU 56 poor 19 97 20 - 3.9-5.7 HB3 ARG 57 - HA GLU 56 far 0 83 0 - 5.6-6.6 HB2 LEU 117 - HA GLU 56 far 0 85 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3265 from cnoeabs.peaks (2.25, 4.17, 57.27 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.0-2.2 4.0=100 HB2 CYS 87 - HA GLU 56 far 0 76 0 - 9.0-10.5 HG3 GLU 64 - HA GLU 56 far 0 98 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (2.31, 4.17, 57.27 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 56 + HA GLU 56 OK 100 100 100 100 3.1-3.5 4.0=96, 3285/2.9=56...(21) HB3 PRO 60 + HA GLU 56 OK 45 100 50 90 4.1-6.0 2.3/7024=70, 4.2/8301=36...(8) HB2 LEU 54 - HA GLU 56 far 0 92 0 - 7.4-7.9 HB3 GLU 82 - HA GLU 56 far 0 73 0 - 7.9-10.6 HB2 GLU 82 - HA GLU 56 far 0 73 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (7.62, 2.04, 29.53 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.1-3.5 1033=100, 1034/1.8=49...(12) H ARG 57 + HB2 GLU 56 OK 58 63 100 93 2.9-3.5 259=63, 4.6/1033=35...(11) H ARG 57 - HB3 ARG 53 far 0 33 0 - 4.7-5.7 HD21 ASN 12 - HB3 GLU 38 far 0 42 0 - 4.8-10.9 H GLU 56 - HB3 ARG 53 far 0 65 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 3268 from cnoeabs.peaks (4.17, 2.04, 29.53 ppm; 3.96 A): 2 out of 11 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 78 + HB3 ARG 81 OK 92 94 100 99 3.0-4.8 6114/1.8=87, 7449=50...(8) HA PRO 37 - HB3 GLU 38 far 0 23 0 - 5.6-6.6 HA ASN 108 - HB3 GLU 38 far 0 23 0 - 5.9-7.6 HA GLU 56 - HB3 ARG 53 far 0 65 0 - 6.9-8.0 HA3 GLY 61 - HB2 GLU 56 far 0 71 0 - 6.9-9.2 HA PHE 83 - HB3 ARG 81 far 0 71 0 - 7.4-8.5 HA PHE 83 - HB2 GLU 56 far 0 81 0 - 7.7-9.6 HA PRO 68 - HB3 ARG 53 far 0 50 0 - 7.7-9.5 HA PHE 83 - HB3 ARG 53 far 0 45 0 - 8.8-10.2 HA GLU 28 - HB3 ARG 53 far 0 59 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3269 from cnoeabs.peaks (2.04, 2.04, 29.53 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 HB3 ARG 81 + HB3 ARG 81 OK 86 86 - 100 HB3 ARG 53 + HB3 ARG 53 OK 48 48 - 100 HB3 GLU 38 + HB3 GLU 38 OK 30 30 - 100 Peak 3270 from cnoeabs.peaks (1.79, 2.04, 29.53 ppm; 3.13 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 60 - HB2 GLU 56 far 14 97 15 - 3.6-7.0 HG13 ILE 63 - HB2 GLU 56 far 9 63 15 - 3.5-5.4 HB3 GLU 56 - HB3 ARG 53 far 0 65 0 - 4.2-6.1 HB3 ARG 57 - HB2 GLU 56 far 0 83 0 - 4.4-6.6 HB3 ARG 57 - HB3 ARG 53 far 0 47 0 - 4.7-7.9 HB2 PRO 37 - HB3 GLU 38 far 0 41 0 - 6.1-7.4 HG13 ILE 63 - HB3 ARG 53 far 0 33 0 - 6.8-8.8 HB2 PRO 60 - HB3 ARG 53 far 0 59 0 - 9.0-11.5 HG13 ILE 63 - HB3 ARG 81 far 0 54 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (2.25, 2.04, 29.53 ppm; 3.13 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLU 38 + HB3 GLU 38 OK 42 42 100 100 2.6-3.0 3.0=100 HG2 GLU 38 + HB3 GLU 38 OK 41 41 100 100 2.3-3.0 3.0=100 HG3 GLU 15 - HB3 GLU 38 far 0 42 0 - 6.1-9.6 HG2 GLU 56 - HB3 ARG 53 far 0 65 0 - 6.8-8.2 HB2 PRO 68 - HB3 ARG 53 far 0 58 0 - 8.1-10.1 HG3 GLU 64 - HB3 ARG 81 far 0 90 0 - 8.4-12.8 HB2 PRO 68 - HB2 GLU 56 far 0 96 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (2.31, 2.04, 29.53 ppm; 3.74 A): 2 out of 12 assignments used, quality = 1.00: * HG3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 60 + HB2 GLU 56 OK 31 100 40 78 3.6-5.7 ~7024=29, 3463=20...(9) HB2 GLU 82 - HB3 ARG 81 poor 13 64 50 42 4.3-6.2 3.7/393=39, ~8516=4 HB2 LEU 54 - HB3 ARG 53 poor 11 54 40 49 4.2-5.5 1019/4.4=37...(3) HB3 GLU 82 - HB3 ARG 81 far 0 64 0 - 4.7-7.3 HG3 GLU 56 - HB3 ARG 53 far 0 65 0 - 5.7-7.2 HB2 LEU 54 - HB2 GLU 56 far 0 92 0 - 6.2-8.0 HB3 GLU 82 - HB2 GLU 56 far 0 73 0 - 7.6-11.4 HB3 PRO 60 - HB3 ARG 53 far 0 64 0 - 8.2-11.8 HB2 GLU 82 - HB2 GLU 56 far 0 73 0 - 8.8-12.3 HB3 GLU 82 - HB3 ARG 53 far 0 40 0 - 9.4-11.7 HB2 GLU 82 - HB3 ARG 53 far 0 40 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (7.62, 1.79, 29.53 ppm; 3.28 A): 3 out of 4 assignments used, quality = 0.99: * H GLU 56 + HB3 GLU 56 OK 98 100 100 98 2.1-3.4 3.7=71, 1033/1.8=69...(10) H ARG 57 + HB3 GLU 56 OK 53 63 100 84 2.9-3.5 259/1.8=41, 4.6=35...(8) H ARG 57 + HB3 ARG 57 OK 22 22 100 98 2.1-3.6 3.7=68, 1039/1.8=45...(17) H GLU 56 - HB3 ARG 57 far 0 45 0 - 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (4.17, 1.79, 29.53 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.7-3.0 3.0=100 HA GLU 56 - HB3 ARG 57 far 0 45 0 - 5.6-6.6 HA PHE 83 - HB3 GLU 56 far 0 81 0 - 6.8-9.5 HA3 GLY 61 - HB3 GLU 56 far 0 71 0 - 7.7-9.5 HA PRO 68 - HB3 GLU 56 far 0 87 0 - 9.9-12.0 HA PHE 83 - HB3 ARG 57 far 0 30 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (2.04, 1.79, 29.53 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 63 - HB3 GLU 56 far 4 73 5 - 3.9-5.9 HB3 ARG 53 - HB3 GLU 56 far 0 85 0 - 4.2-6.1 HB2 GLU 56 - HB3 ARG 57 far 0 45 0 - 4.4-6.6 HB3 ARG 53 - HB3 ARG 57 far 0 33 0 - 4.7-7.9 HG3 PRO 60 - HB3 GLU 56 far 0 99 0 - 5.9-8.0 HG3 PRO 60 - HB3 ARG 57 far 0 43 0 - 6.2-7.6 HB ILE 63 - HB3 ARG 57 far 0 27 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.79, 1.79, 29.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 HB3 ARG 57 + HB3 ARG 57 OK 31 31 - 100 Peak 3277 from cnoeabs.peaks (2.25, 1.79, 29.53 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.7-2.9 3.0=100 HG2 GLU 56 - HB3 ARG 57 far 0 45 0 - 6.9-8.2 HB3 LEU 117 - HB3 ARG 57 far 0 39 0 - 9.5-10.6 HB2 PRO 68 - HB3 GLU 56 far 0 96 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3278 from cnoeabs.peaks (2.31, 1.79, 29.53 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 60 - HB3 GLU 56 far 10 100 10 - 3.9-7.4 HB2 LEU 54 - HB3 ARG 57 far 0 37 0 - 5.1-7.8 HB2 LEU 54 - HB3 GLU 56 far 0 92 0 - 6.1-7.7 HB3 PRO 60 - HB3 ARG 57 far 0 44 0 - 6.2-8.5 HG3 GLU 56 - HB3 ARG 57 far 0 45 0 - 6.9-8.6 HB3 GLU 82 - HB3 GLU 56 far 0 73 0 - 6.9-11.1 HB2 GLU 82 - HB3 GLU 56 far 0 73 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 3279 from cnoeabs.peaks (7.62, 2.25, 35.00 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG2 GLU 56 OK 100 100 100 100 3.3-4.2 1035=97, 3285/1.8=75...(13) H ARG 57 + HG2 GLU 56 OK 57 63 100 91 4.8-5.0 259/3.0=45, 4.6/1035=41...(8) Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (4.17, 2.25, 35.00 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.0-2.2 4.0=100 HA3 GLY 61 - HG2 GLU 56 far 0 71 0 - 5.8-6.9 HA PHE 83 - HG2 GLU 56 far 0 81 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 3281 from cnoeabs.peaks (2.04, 2.25, 35.00 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.7-2.9 3.0=100 HB ILE 63 + HG2 GLU 56 OK 68 73 100 93 2.4-3.6 2.1/7025=31, 3287/1.8=29...(19) HG3 PRO 60 - HG2 GLU 56 far 0 99 0 - 5.9-7.7 HB3 ARG 53 - HG2 GLU 56 far 0 85 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (1.79, 2.25, 35.00 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.7-2.9 3.0=100 HG13 ILE 63 + HG2 GLU 56 OK 61 63 100 97 2.0-3.3 3.2/7025=31, 3288/1.8=28...(21) HB2 PRO 60 - HG2 GLU 56 far 10 97 10 - 3.8-6.1 HB3 ARG 57 - HG2 GLU 56 far 0 83 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (2.25, 2.25, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 Peak 3284 from cnoeabs.peaks (2.31, 2.25, 35.00 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 60 - HG2 GLU 56 far 0 100 0 - 4.4-6.6 HB3 GLU 82 - HG2 GLU 56 far 0 73 0 - 6.5-9.5 HB2 GLU 82 - HG2 GLU 56 far 0 73 0 - 7.3-10.2 HB2 LEU 54 - HG2 GLU 56 far 0 92 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (7.62, 2.31, 35.00 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG3 GLU 56 OK 100 100 100 100 3.3-4.4 1035/1.8=76, 1033/3.0=74...(12) H ARG 57 - HG3 GLU 56 poor 16 63 25 - 4.9-5.3 Violated in 1 structures by 0.01 A. Peak 3286 from cnoeabs.peaks (4.17, 2.31, 35.00 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 100 100 3.1-3.5 4.0=100 HA PHE 83 - HG3 GLU 56 far 0 81 0 - 6.7-8.3 HA3 GLY 61 - HG3 GLU 56 far 0 71 0 - 7.1-8.6 HA PRO 68 - HG3 GLU 56 far 0 87 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3287 from cnoeabs.peaks (2.04, 2.31, 35.00 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HB ILE 63 + HG3 GLU 56 OK 70 73 100 95 2.0-3.8 2.1/7026=32, 3281/1.8=30...(21) HB3 ARG 53 - HG3 GLU 56 far 0 85 0 - 5.7-7.2 HG3 PRO 60 - HG3 GLU 56 far 0 99 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (1.79, 2.31, 35.00 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HG13 ILE 63 + HG3 GLU 56 OK 61 63 100 97 2.0-3.7 3.2/7026=30, 3282/1.8=28...(24) HB2 PRO 60 - HG3 GLU 56 far 0 97 0 - 4.9-7.1 HB3 ARG 57 - HG3 GLU 56 far 0 83 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 3289 from cnoeabs.peaks (2.25, 2.31, 35.00 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 64 - HG3 GLU 56 far 0 98 0 - 8.6-10.8 HB2 PRO 68 - HG3 GLU 56 far 0 96 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (2.31, 2.31, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 3291 from cnoeabs.peaks (7.59, 4.11, 56.72 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 57 + HA ARG 57 OK 100 100 100 100 2.7-2.8 3.0=100 H GLU 56 - HA ARG 57 far 0 63 0 - 5.0-5.4 H SER 113 - HA ASN 108 far 0 35 0 - 6.2-6.7 HD21 ASN 12 - HA ASN 108 far 0 26 0 - 7.5-13.0 Violated in 0 structures by 0.00 A. Peak 3292 from cnoeabs.peaks (4.11, 4.11, 56.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 57 + HA ARG 57 OK 100 100 - 100 HA ALA 98 + HA ALA 98 OK 41 41 - 100 Peak 3293 from cnoeabs.peaks (2.07, 4.11, 56.72 ppm; 3.58 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 57 + HA ARG 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 101 - HA ALA 98 poor 17 33 50 - 3.9-4.8 HG3 PRO 60 - HA ARG 57 poor 14 68 20 - 4.4-5.1 HB3 GLU 38 - HA ASN 108 far 0 37 0 - 5.9-7.6 HB3 ARG 81 - HA ALA 98 far 0 46 0 - 6.5-8.6 HB ILE 63 - HA ARG 57 far 0 99 0 - 8.3-9.7 HB2 LEU 101 - HA ASN 108 far 0 21 0 - 8.6-9.2 HB2 LEU 114 - HA ASN 108 far 0 39 0 - 9.0-9.6 HB2 GLN 105 - HA ALA 98 far 0 63 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (1.81, 4.11, 56.72 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: * HB3 ARG 57 + HA ARG 57 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 PRO 60 - HA ARG 57 lone 8 98 45 19 4.0-6.1 3.0/3297=7, ~1043=5...(5) HB3 GLU 56 - HA ARG 57 far 8 83 10 - 3.9-5.4 HG3 ARG 53 - HA ARG 57 far 0 92 0 - 6.9-9.3 HG13 ILE 63 - HA ARG 57 far 0 99 0 - 7.2-8.5 HB3 GLN 105 - HA ALA 98 far 0 62 0 - 8.1-8.8 HG3 GLU 73 - HA ALA 98 far 0 35 0 - 8.5-12.3 HG LEU 41 - HA ASN 108 far 0 30 0 - 8.8-10.9 HG2 GLU 73 - HA ALA 98 far 0 36 0 - 9.1-12.6 HB2 PRO 37 - HA ASN 108 far 0 23 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3295 from cnoeabs.peaks (1.58, 4.11, 56.72 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 57 + HA ARG 57 OK 100 100 100 100 2.6-3.2 3.6=100 HG2 ARG 81 - HA ALA 98 far 0 64 0 - 5.0-9.2 HG3 ARG 81 - HA ALA 98 far 0 64 0 - 5.4-9.5 HG12 ILE 63 - HA ARG 57 far 0 78 0 - 7.6-8.6 HB3 LEU 126 - HA ARG 57 far 0 76 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 3296 from cnoeabs.peaks (1.47, 4.11, 56.72 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: * HG3 ARG 57 + HA ARG 57 OK 100 100 100 100 3.6-3.8 3.6=87, 2.9/3332=57...(19) HB3 LEU 101 + HA ALA 98 OK 21 33 100 64 2.6-3.3 4.0/1729=23, 1.8/6173=16...(9) HG2 LYS 109 - HA ASN 108 far 0 36 0 - 5.2-6.0 QB ALA 14 - HA ASN 108 far 0 42 0 - 6.2-7.2 HB3 LEU 58 - HA ARG 57 far 0 83 0 - 6.2-6.5 HG LEU 24 - HA ARG 57 far 0 89 0 - 6.8-7.7 HB3 LEU 45 - HA ALA 98 far 0 51 0 - 7.4-7.9 HG2 LYS 109 - HA ALA 98 far 0 56 0 - 9.1-11.0 HD2 LYS 46 - HA ALA 98 far 0 60 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3297 from cnoeabs.peaks (3.31, 4.11, 56.72 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HA ARG 57 OK 100 100 100 100 1.9-3.2 3332=100, 1.8/3298=63...(19) HD3 PRO 60 - HA ARG 57 poor 16 76 95 22 3.9-4.3 1043/3.0=10, 3305/3.0=4...(5) Violated in 0 structures by 0.00 A. Peak 3298 from cnoeabs.peaks (3.12, 4.11, 56.72 ppm; 3.65 A): 1 out of 9 assignments used, quality = 1.00: * HD3 ARG 57 + HA ARG 57 OK 100 100 100 100 2.0-3.7 3340=91, 1.8/3332=81...(19) HB3 ASP 100 - HA ALA 98 far 0 61 0 - 4.6-6.6 HD3 ARG 81 - HA ALA 98 far 0 62 0 - 5.5-10.2 HB2 PHE 107 - HA ASN 108 far 0 36 0 - 5.6-5.7 HD3 ARG 53 - HA ARG 57 far 0 60 0 - 7.1-9.8 HB3 CYS 76 - HA ALA 98 far 0 59 0 - 7.5-10.6 HB3 ASP 100 - HA ASN 108 far 0 40 0 - 8.4-9.2 HB3 CYS 52 - HA ARG 57 far 0 99 0 - 9.7-11.2 HB2 PHE 107 - HA ALA 98 far 0 56 0 - 9.8-10.8 Violated in 1 structures by 0.00 A. Peak 3299 from cnoeabs.peaks (7.59, 2.07, 29.15 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.4-3.1 1039=100, 1466/265=48...(18) H GLU 56 - HB2 ARG 57 far 3 63 5 - 4.5-5.3 HD21 ASN 12 - HB3 GLU 38 far 0 68 0 - 4.8-10.9 H CYS 52 - HB2 ARG 57 far 0 78 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (4.11, 2.07, 29.15 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 57 + HB2 ARG 57 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 24 - HB2 ARG 57 poor 20 90 25 87 4.4-5.4 2199/8207=34, ~8479=33...(10) HA PRO 37 - HB3 GLU 38 far 0 53 0 - 5.6-6.6 HA ASN 108 - HB3 GLU 38 far 0 53 0 - 5.9-7.6 HA3 GLY 25 - HB2 ARG 57 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (2.07, 2.07, 29.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 57 + HB2 ARG 57 OK 100 100 - 100 HB3 GLU 38 + HB3 GLU 38 OK 89 89 - 100 Peak 3302 from cnoeabs.peaks (1.81, 2.07, 29.15 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 41 - HB3 GLU 38 far 0 75 0 - 5.0-7.3 HB3 GLU 56 - HB2 ARG 57 far 0 83 0 - 5.3-6.6 HB2 PRO 37 - HB3 GLU 38 far 0 61 0 - 6.1-7.4 HB2 PRO 60 - HB2 ARG 57 far 0 98 0 - 6.7-8.6 HG3 ARG 53 - HB2 ARG 57 far 0 92 0 - 7.8-9.2 HG13 ILE 63 - HB2 ARG 57 far 0 99 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (1.58, 2.07, 29.15 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 LEU 126 - HB2 ARG 57 far 0 76 0 - 8.3-12.8 HG12 ILE 63 - HB2 ARG 57 far 0 78 0 - 8.3-9.4 HG LEU 126 - HB2 ARG 57 far 0 92 0 - 8.8-12.2 HB2 LEU 126 - HB2 ARG 57 far 0 78 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3304 from cnoeabs.peaks (1.47, 2.07, 29.15 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 2.4-2.5 3.0=100 QB ALA 14 + HB3 GLU 38 OK 76 95 80 99 3.5-5.1 6308/1.8=58, 6309=48...(14) HG LEU 24 - HB2 ARG 57 far 0 89 0 - 4.8-5.1 HB3 LEU 58 - HB2 ARG 57 far 0 83 0 - 5.1-5.5 HB3 LEU 45 - HB3 GLU 38 far 0 81 0 - 9.9-11.8 HG2 LYS 109 - HB3 GLU 38 far 0 87 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (3.31, 2.07, 29.15 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HB2 ARG 57 OK 100 100 100 100 3.5-3.8 3.5=100 HD3 PRO 60 - HB2 ARG 57 poor 18 76 60 38 5.4-5.9 1043/1039=22...(4) Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (3.12, 2.07, 29.15 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: * HD3 ARG 57 + HB2 ARG 57 OK 100 100 100 100 3.7-4.2 3.5=100 HB2 PHE 107 + HB3 GLU 38 OK 51 87 60 97 4.0-7.5 ~4802=52, 2.4/6727=47...(7) HD3 ARG 53 - HB2 ARG 57 far 0 60 0 - 7.7-9.8 HB2 HIS 10 - HB3 GLU 38 far 0 56 0 - 9.3-19.0 HB3 CYS 52 - HB2 ARG 57 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3307 from cnoeabs.peaks (7.59, 1.81, 29.15 ppm; 3.40 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.1-3.6 1039/1.8=76, 3.7=75...(19) H ARG 57 + HB3 GLU 56 OK 43 45 100 95 2.9-3.5 259/1.8=70, 260=44...(11) H GLU 56 + HB3 GLU 56 OK 21 22 100 96 2.1-3.4 3.7=79, 1033/1.8=46...(10) H GLU 56 - HB3 ARG 57 far 0 63 0 - 4.3-6.3 H CYS 52 - HB3 GLU 56 far 0 29 0 - 6.1-8.2 H CYS 52 - HB3 ARG 57 far 0 78 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 3308 from cnoeabs.peaks (4.11, 1.81, 29.15 ppm; 3.71 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.4-2.7 3.0=100 HA LEU 24 + HB3 ARG 57 OK 46 90 60 85 3.9-5.6 3.0/8479=36...(11) HA ARG 57 - HB3 GLU 56 far 4 45 10 - 3.9-5.4 HA3 GLY 25 - HB3 ARG 57 far 0 100 0 - 6.1-7.9 HA ILE 63 - HB3 GLU 56 far 0 27 0 - 6.2-7.8 HA LEU 24 - HB3 GLU 56 far 0 36 0 - 9.1-10.5 HA3 GLY 25 - HB3 GLU 56 far 0 45 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 3309 from cnoeabs.peaks (2.07, 1.81, 29.15 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 63 - HB3 GLU 56 far 0 42 0 - 3.9-5.9 HB2 ARG 57 - HB3 GLU 56 far 0 45 0 - 5.3-6.6 HG3 PRO 60 - HB3 GLU 56 far 0 24 0 - 5.9-8.0 HG3 PRO 60 - HB3 ARG 57 far 0 68 0 - 6.2-7.6 HG LEU 21 - HB3 ARG 57 far 0 97 0 - 8.4-9.5 HB ILE 63 - HB3 ARG 57 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (1.81, 1.81, 29.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 57 + HB3 ARG 57 OK 100 100 - 100 HB3 GLU 56 + HB3 GLU 56 OK 31 31 - 100 Peak 3311 from cnoeabs.peaks (1.58, 1.81, 29.15 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 63 + HB3 GLU 56 OK 26 29 90 97 3.3-5.2 7133/3.7=30, 3524=25...(22) HG2 ARG 57 - HB3 GLU 56 poor 15 45 55 61 4.1-7.6 1041/4.6=38, 4125/1.8=10...(6) HB3 LEU 126 - HB3 ARG 57 far 0 76 0 - 7.5-13.3 HG12 ILE 63 - HB3 ARG 57 far 0 78 0 - 8.0-10.2 HG LEU 126 - HB3 ARG 57 far 0 92 0 - 9.2-12.5 HB2 LEU 126 - HB3 ARG 57 far 0 78 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 3312 from cnoeabs.peaks (1.47, 1.81, 29.15 ppm; 4.17 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.4-2.5 3.0=100 HG LEU 24 + HB3 ARG 57 OK 48 89 55 98 4.4-5.9 2.1/8209=54, 3.0/8479=45...(15) HG3 ARG 57 - HB3 GLU 56 far 0 45 0 - 5.9-7.7 HB3 LEU 58 - HB3 ARG 57 far 0 83 0 - 5.9-6.8 HB3 LEU 58 - HB3 GLU 56 far 0 31 0 - 7.7-9.1 QB ALA 89 - HB3 GLU 56 far 0 23 0 - 9.9-11.2 HG LEU 24 - HB3 GLU 56 far 0 35 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3313 from cnoeabs.peaks (3.31, 1.81, 29.15 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.4-3.4 3.5=100 HD2 ARG 57 - HB3 GLU 56 poor 17 45 55 69 4.2-6.3 3331/4.6=38, ~4127=14...(8) HD3 PRO 60 - HB3 GLU 56 far 1 28 5 - 5.3-6.8 HD3 PRO 60 - HB3 ARG 57 far 0 76 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (3.12, 1.81, 29.15 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 57 + HB3 ARG 57 OK 100 100 100 100 2.4-3.8 3.5=100 HD3 ARG 57 - HB3 GLU 56 far 4 45 10 - 4.0-6.9 HD3 ARG 53 - HB3 GLU 56 far 3 21 15 - 4.0-6.9 HB3 CYS 52 - HB3 GLU 56 far 2 42 5 - 5.1-7.2 HD3 ARG 53 - HB3 ARG 57 far 0 60 0 - 6.6-10.6 HB3 CYS 52 - HB3 ARG 57 far 0 99 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.59, 1.58, 27.21 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 57 + HG2 ARG 57 OK 100 100 100 100 1.9-4.6 1041=100, 1039/3.0=90...(19) H GLU 56 + HG2 ARG 57 OK 26 63 55 74 3.8-7.2 4.6/1041=53, 263/267=17...(7) H CYS 52 - HG2 ARG 57 far 0 78 0 - 8.0-12.2 H LYS 119 - HG12 ILE 124 far 0 55 0 - 8.1-8.4 H LYS 119 - HG LEU 126 far 0 77 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (4.11, 1.58, 27.21 ppm; 4.06 A): 3 out of 6 assignments used, quality = 1.00: * HA ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.6-3.2 3.6=100 HA LEU 24 + HG2 ARG 57 OK 37 90 45 92 3.5-5.9 4.0/7041=42, 2198/1.8=36...(11) HA ILE 124 + HG12 ILE 124 OK 29 29 100 100 3.1-3.2 4.0=100 HA ILE 124 - HG LEU 126 far 0 44 0 - 5.4-6.8 HA3 GLY 25 - HG2 ARG 57 far 0 100 0 - 5.7-7.7 HA LEU 24 - HG LEU 126 far 0 65 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (2.07, 1.58, 27.21 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 PRO 60 - HG2 ARG 57 far 0 68 0 - 6.0-8.0 HG LEU 21 - HG2 ARG 57 far 0 97 0 - 8.1-10.5 HB ILE 63 - HG2 ARG 57 far 0 99 0 - 8.4-11.8 HB2 ARG 57 - HG LEU 126 far 0 78 0 - 8.8-12.2 HG3 PRO 60 - HG LEU 126 far 0 46 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (1.81, 1.58, 27.21 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 57 + HG2 ARG 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 56 - HG2 ARG 57 far 4 83 5 - 4.1-7.6 HG3 ARG 53 - HG2 ARG 57 far 0 92 0 - 5.6-10.3 HB2 PRO 60 - HG2 ARG 57 far 0 98 0 - 6.2-8.6 HG13 ILE 63 - HG2 ARG 57 far 0 99 0 - 7.4-10.7 HB3 ARG 57 - HG LEU 126 far 0 78 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3319 from cnoeabs.peaks (1.58, 1.58, 27.21 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 57 + HG2 ARG 57 OK 100 100 - 100 HG LEU 126 + HG LEU 126 OK 66 66 - 100 HG12 ILE 124 + HG12 ILE 124 OK 28 28 - 100 Peak 3320 from cnoeabs.peaks (1.47, 1.58, 27.21 ppm; 3.01 A): 1 out of 10 assignments used, quality = 1.00: * HG3 ARG 57 + HG2 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 58 - HG LEU 126 far 0 58 0 - 5.0-8.1 HG LEU 24 - HG2 ARG 57 far 0 89 0 - 5.2-6.5 HB3 LEU 58 - HG2 ARG 57 far 0 83 0 - 6.2-7.8 HB3 LEU 58 - HG12 ILE 124 far 0 39 0 - 6.5-8.0 HG LEU 91 - HG12 ILE 124 far 0 37 0 - 7.6-9.0 HG LEU 24 - HG LEU 126 far 0 63 0 - 8.7-11.7 HG2 LYS 119 - HG12 ILE 124 far 0 53 0 - 9.2-9.9 HG2 LYS 119 - HG LEU 126 far 0 75 0 - 9.7-11.0 HG3 ARG 57 - HG LEU 126 far 0 78 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (3.31, 1.58, 27.21 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 60 - HG2 ARG 57 far 0 76 0 - 5.5-6.9 HD3 PRO 60 - HG LEU 126 far 0 52 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 3322 from cnoeabs.peaks (3.12, 1.58, 27.21 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 57 + HG2 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 ARG 53 - HG2 ARG 57 far 0 60 0 - 5.6-10.9 HB3 CYS 52 - HG2 ARG 57 far 0 99 0 - 8.4-12.6 HD2 ARG 92 - HG12 ILE 124 far 0 34 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (7.59, 1.47, 27.21 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 57 + HG3 ARG 57 OK 100 100 100 100 3.5-4.6 1042=100, 1039/3.0=91...(14) H GLU 56 - HG3 ARG 57 far 9 63 15 - 5.4-7.0 H CYS 52 - HG3 ARG 57 far 0 78 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (4.11, 1.47, 27.21 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 57 + HG3 ARG 57 OK 100 100 100 100 3.6-3.8 3.6=100 HA LEU 24 + HG3 ARG 57 OK 87 90 100 96 2.2-4.3 2198=36, 3.0/2205=30...(14) HA3 GLY 25 - HG3 ARG 57 poor 14 100 25 58 4.6-6.3 3.0/87=22, 3.6/8642=18...(8) Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (2.07, 1.47, 27.21 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.4-2.5 3.0=100 HG LEU 21 - HG3 ARG 57 far 0 97 0 - 7.0-8.9 HG3 PRO 60 - HG3 ARG 57 far 0 68 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (1.81, 1.47, 27.21 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 GLU 56 - HG3 ARG 57 far 0 83 0 - 5.9-7.7 HG3 ARG 53 - HG3 ARG 57 far 0 92 0 - 6.8-9.3 HB2 PRO 60 - HG3 ARG 57 far 0 98 0 - 7.6-9.7 HG13 ILE 63 - HG3 ARG 57 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (1.58, 1.47, 27.21 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 57 + HG3 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 126 - HG3 ARG 57 far 0 76 0 - 8.5-14.1 HG12 ILE 63 - HG3 ARG 57 far 0 78 0 - 9.2-11.0 HG LEU 126 - HG3 ARG 57 far 0 92 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (1.47, 1.47, 27.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 57 + HG3 ARG 57 OK 100 100 - 100 Peak 3329 from cnoeabs.peaks (3.31, 1.47, 27.21 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 PRO 60 - HG3 ARG 57 far 0 76 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (3.12, 1.47, 27.21 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 53 - HG3 ARG 57 far 0 60 0 - 6.5-10.0 HB3 CYS 52 - HG3 ARG 57 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3331 from cnoeabs.peaks (7.59, 3.31, 41.83 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.9-4.8 3.0/3332=90, 1039/3.5=84...(16) H GLU 56 - HD2 ARG 57 poor 12 63 35 53 5.0-7.0 4.6/1043=32, 3315/2.9=14...(4) H CYS 52 - HD2 ARG 57 far 0 78 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3332 from cnoeabs.peaks (4.11, 3.31, 41.83 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 57 + HD2 ARG 57 OK 100 100 100 100 1.9-3.2 3297=84, 3340/1.8=62...(19) HA LEU 24 - HD2 ARG 57 far 5 90 5 - 3.7-6.0 HA3 GLY 25 - HD2 ARG 57 far 0 100 0 - 5.2-7.4 Violated in 0 structures by 0.00 A. Peak 3333 from cnoeabs.peaks (2.07, 3.31, 41.83 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + HD2 ARG 57 OK 100 100 100 100 3.5-3.8 3.5=100 HG3 PRO 60 - HD2 ARG 57 far 0 68 0 - 5.3-7.0 HB ILE 63 - HD2 ARG 57 far 0 99 0 - 8.3-11.2 HG LEU 21 - HD2 ARG 57 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (1.81, 3.31, 41.83 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.4-3.4 3.5=100 HB3 GLU 56 - HD2 ARG 57 poor 15 83 30 59 4.2-6.3 4.6/3331=30, ~4127=11...(8) HB2 PRO 60 - HD2 ARG 57 far 0 98 0 - 5.2-8.2 HG3 ARG 53 - HD2 ARG 57 far 0 92 0 - 5.2-9.4 HG13 ILE 63 - HD2 ARG 57 far 0 99 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (1.58, 3.31, 41.83 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 63 - HD2 ARG 57 far 0 78 0 - 7.9-11.0 HB3 LEU 126 - HD2 ARG 57 far 0 76 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (1.47, 3.31, 41.83 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 24 - HD2 ARG 57 far 0 89 0 - 5.6-7.5 HB3 LEU 58 - HD2 ARG 57 far 0 83 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (3.31, 3.31, 41.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 57 + HD2 ARG 57 OK 100 100 - 100 Peak 3338 from cnoeabs.peaks (3.12, 3.31, 41.83 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 57 + HD2 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 53 - HD2 ARG 57 far 0 60 0 - 6.1-9.7 HB3 CYS 52 - HD2 ARG 57 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3339 from cnoeabs.peaks (7.59, 3.12, 41.83 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 57 + HD3 ARG 57 OK 100 100 100 100 3.6-4.7 1044=100, 3.0/3298=85...(17) H GLU 56 - HD3 ARG 57 far 3 63 5 - 5.4-7.0 H CYS 52 - HD3 ARG 57 far 0 78 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (4.11, 3.12, 41.83 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.0-3.7 3298=83, 3332/1.8=74...(19) HA LEU 24 - HD3 ARG 57 poor 18 90 20 - 4.0-6.4 HA3 GLY 25 - HD3 ARG 57 poor 10 100 30 32 3.6-7.1 3.6/7047=8, ~87=8...(7) Violated in 14 structures by 0.11 A. Peak 3341 from cnoeabs.peaks (2.07, 3.12, 41.83 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 57 + HD3 ARG 57 OK 100 100 100 100 3.7-4.2 3.5=100 HG3 PRO 60 - HD3 ARG 57 far 0 68 0 - 5.8-8.6 HG LEU 21 - HD3 ARG 57 far 0 97 0 - 8.5-11.2 HB ILE 63 - HD3 ARG 57 far 0 99 0 - 9.4-11.2 Violated in 7 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (1.81, 3.12, 41.83 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.4-3.8 3.5=100 HB3 GLU 56 - HD3 ARG 57 far 8 83 10 - 4.0-6.9 HG3 ARG 53 - HD3 ARG 57 far 0 92 0 - 5.6-8.0 HB2 PRO 60 - HD3 ARG 57 far 0 98 0 - 6.5-9.3 HG13 ILE 63 - HD3 ARG 57 far 0 99 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 3343 from cnoeabs.peaks (1.58, 3.12, 41.83 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 63 - HD3 ARG 57 far 0 78 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (1.47, 3.12, 41.83 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 57 + HD3 ARG 57 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 24 - HD3 ARG 57 far 0 89 0 - 5.5-7.9 HB3 LEU 58 - HD3 ARG 57 far 0 83 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (3.31, 3.12, 41.83 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 57 + HD3 ARG 57 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 60 - HD3 ARG 57 far 0 76 0 - 5.8-8.0 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (3.12, 3.12, 41.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 57 + HD3 ARG 57 OK 100 100 - 100 Peak 3347 from cnoeabs.peaks (7.72, 4.25, 56.62 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 58 + HA LEU 58 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 126 - HA LEU 58 far 0 100 0 - 8.1-11.4 H ASN 118 - HA LEU 58 far 0 93 0 - 9.0-10.7 H LEU 91 - HA GLU 94 far 0 43 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (4.25, 4.25, 56.62 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 58 + HA LEU 58 OK 100 100 - 100 HA GLU 64 + HA GLU 64 OK 80 80 - 100 HA GLU 94 + HA GLU 94 OK 53 53 - 100 Peak 3349 from cnoeabs.peaks (1.87, 4.25, 56.62 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 58 + HA LEU 58 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 55 - HA LEU 58 far 0 96 0 - 7.2-8.1 HB2 ARG 92 - HA GLU 94 far 0 68 0 - 8.2-8.5 HG LEU 55 - HA GLU 64 far 0 74 0 - 9.1-10.1 HG LEU 84 - HA GLU 94 far 0 56 0 - 9.2-9.9 HB3 LYS 109 - HA GLU 94 far 0 67 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (1.49, 4.25, 56.62 ppm; 3.45 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LEU 58 + HA LEU 58 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 93 + HA GLU 94 OK 62 68 100 91 3.9-4.1 5804/3.0=39, ~464=25...(15) HB2 LEU 93 - HA GLU 94 far 0 47 0 - 4.7-5.0 HG3 ARG 57 - HA LEU 58 far 0 83 0 - 5.7-6.7 HG3 ARG 92 - HA GLU 94 far 0 48 0 - 7.7-9.4 HG2 ARG 92 - HA GLU 94 far 0 45 0 - 7.9-8.9 HG2 ARG 85 - HA GLU 64 far 0 75 0 - 8.3-12.9 HB2 LEU 24 - HA LEU 58 far 0 85 0 - 8.3-9.0 HG LEU 91 - HA LEU 58 far 0 100 0 - 8.8-9.8 HG2 LYS 109 - HA GLU 94 far 0 66 0 - 9.0-11.5 HG2 ARG 85 - HA GLU 94 far 0 63 0 - 9.3-13.1 HG LEU 91 - HA GLU 94 far 0 69 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3351 from cnoeabs.peaks (1.93, 4.25, 56.62 ppm; 2.82 A): 4 out of 8 assignments used, quality = 1.00: * HG LEU 58 + HA LEU 58 OK 94 100 100 94 3.2-3.5 2.1/3376=58, 1049/3.0=39...(12) HB3 GLU 64 + HA GLU 64 OK 80 81 100 98 2.5-3.0 3.0=82, 3.0/3559=36...(22) HB2 GLU 64 + HA GLU 64 OK 79 81 100 98 2.3-3.0 3.0=82, 3.0/3559=36...(22) HB3 GLU 94 + HA GLU 94 OK 48 48 100 99 2.6-2.9 2.9=88, 1240/3.0=34...(18) HB2 LEU 84 - HA GLU 94 far 0 34 0 - 7.0-8.8 HB2 LYS 109 - HA GLU 94 far 0 68 0 - 8.0-9.2 HB2 ARG 85 - HA GLU 64 far 0 70 0 - 8.2-12.1 HB3 ARG 85 - HA GLU 64 far 0 70 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (0.99, 4.25, 56.62 ppm; 2.84 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 58 + HA LEU 58 OK 100 100 100 100 2.2-2.5 3376=97, 3375/3.0=34...(14) QG2 THR 95 + HA GLU 94 OK 23 52 95 46 3.0-3.8 1246/466=29, 7614/3.0=17...(5) QD1 LEU 58 - HA LEU 58 far 0 99 0 - 3.8-4.0 HG2 LYS 65 - HA GLU 64 far 0 73 0 - 4.9-7.3 HG3 LYS 65 - HA GLU 64 far 0 73 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 3353 from cnoeabs.peaks (1.00, 4.25, 56.62 ppm; 2.84 A): 1 out of 7 assignments used, quality = 0.98: QD2 LEU 58 + HA LEU 58 OK 98 99 100 99 2.2-2.5 3376=96, 3375/3.0=33...(14) QG2 THR 95 - HA GLU 94 poor 14 38 95 40 3.0-3.8 4.0/466=27, 7614/3.0=12...(5) ! QD1 LEU 58 - HA LEU 58 far 0 100 0 - 3.8-4.0 HG2 LYS 65 - HA GLU 64 far 0 59 0 - 4.9-7.3 HG3 LYS 65 - HA GLU 64 far 0 59 0 - 5.8-7.2 QG1 VAL 120 - HA GLU 94 far 0 34 0 - 6.7-8.0 QG1 VAL 120 - HA LEU 58 far 0 60 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (7.72, 1.87, 43.52 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.7-3.6 3.9=100 H ASN 118 - HB2 LEU 58 far 0 93 0 - 7.1-8.6 H LEU 91 - HB2 LEU 58 far 0 73 0 - 7.6-9.3 H SER 90 - HB2 LEU 58 far 0 100 0 - 8.3-10.2 H LEU 126 - HB2 LEU 58 far 0 100 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (4.25, 1.87, 43.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 122 - HB2 LEU 58 far 0 87 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (1.87, 1.87, 43.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 58 + HB2 LEU 58 OK 100 100 - 100 Peak 3357 from cnoeabs.peaks (1.49, 1.87, 43.52 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 58 + HB2 LEU 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 91 - HB2 LEU 58 far 0 100 0 - 5.9-7.8 HG3 ARG 57 - HB2 LEU 58 far 0 83 0 - 7.2-7.7 HB2 LEU 24 - HB2 LEU 58 far 0 85 0 - 8.8-9.7 HB3 LEU 114 - HB2 LEU 58 far 0 95 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3358 from cnoeabs.peaks (1.93, 1.87, 43.52 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (0.99, 1.87, 43.52 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 58 + HB2 LEU 58 OK 99 99 100 100 2.0-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (1.00, 1.87, 43.52 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + HB2 LEU 58 OK 100 100 100 100 2.0-2.5 3.1=100 QD2 LEU 58 + HB2 LEU 58 OK 99 99 100 100 2.4-3.2 3.1=100 QG1 VAL 120 - HB2 LEU 58 far 0 60 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (7.72, 1.49, 43.52 ppm; 4.08 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.9-3.7 3.9=100 H LEU 58 - HB2 LEU 24 far 0 55 0 - 7.0-7.9 H ASN 118 - HB3 LEU 58 far 0 93 0 - 7.0-8.7 H LEU 91 - HB2 LEU 93 far 0 31 0 - 7.2-7.4 H ASN 118 - HB2 LEU 93 far 0 43 0 - 7.6-9.0 H LEU 126 - HB3 LEU 58 far 0 100 0 - 7.6-10.3 H LEU 91 - HB3 LEU 58 far 0 73 0 - 8.2-9.6 H SER 90 - HB3 LEU 58 far 0 100 0 - 8.9-10.6 H SER 90 - HB2 LEU 93 far 0 50 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (4.25, 1.49, 43.52 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 94 + HB2 LEU 93 OK 23 38 60 98 4.7-5.0 ~461=40, 3.0/460=32...(18) HA ALA 122 - HB3 LEU 58 far 0 87 0 - 6.3-9.3 HA THR 17 - HB2 LEU 24 far 0 41 0 - 7.8-8.7 HA LEU 58 - HB2 LEU 24 far 0 55 0 - 8.3-9.0 HB THR 19 - HB2 LEU 24 far 0 54 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (1.87, 1.49, 43.52 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 58 + HB3 LEU 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 55 - HB3 LEU 58 far 0 96 0 - 5.3-8.0 HG12 ILE 22 - HB2 LEU 24 far 0 35 0 - 6.3-6.8 HB2 LYS 119 - HB2 LEU 93 far 0 44 0 - 6.6-8.0 HB2 ARG 92 - HB2 LEU 93 far 0 50 0 - 6.7-7.0 HB VAL 50 - HB2 LEU 24 far 0 48 0 - 8.7-9.9 HB2 LEU 58 - HB2 LEU 24 far 0 55 0 - 8.8-9.7 HB2 LYS 119 - HB3 LEU 58 far 0 95 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3364 from cnoeabs.peaks (1.49, 1.49, 43.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 58 + HB3 LEU 58 OK 100 100 - 100 HB2 LEU 24 + HB2 LEU 24 OK 41 41 - 100 HB2 LEU 93 + HB2 LEU 93 OK 33 33 - 100 Peak 3365 from cnoeabs.peaks (1.93, 1.49, 43.52 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 21 + HB2 LEU 24 OK 40 53 80 94 4.0-5.1 3.0/5991=41, ~5993=30...(14) HB3 GLU 94 + HB2 LEU 93 OK 22 34 100 64 3.9-4.5 1240/4.4=36, ~7599=19...(7) HB ILE 22 - HB2 LEU 24 far 0 35 0 - 6.0-6.5 HG LEU 58 - HB2 LEU 24 far 0 55 0 - 6.3-7.4 HB3 LYS 119 - HB2 LEU 93 far 0 46 0 - 7.4-9.0 HB2 LEU 84 - HB2 LEU 93 far 0 24 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (0.99, 1.49, 43.52 ppm; 3.26 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 58 + HB3 LEU 58 OK 99 99 100 100 2.2-2.6 3.1=100 QD2 LEU 58 - HB2 LEU 24 far 0 55 0 - 5.0-6.0 QG2 THR 95 - HB2 LEU 93 far 0 37 0 - 5.5-5.8 HB3 LEU 27 - HB2 LEU 24 far 0 48 0 - 6.0-7.0 QD1 LEU 58 - HB2 LEU 24 far 0 52 0 - 6.2-7.0 QG1 VAL 18 - HB2 LEU 24 far 0 52 0 - 7.5-8.3 QD1 LEU 58 - HB2 LEU 93 far 0 48 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 3367 from cnoeabs.peaks (1.00, 1.49, 43.52 ppm; 3.26 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 58 + HB3 LEU 58 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 58 + HB3 LEU 58 OK 99 99 100 100 2.2-3.2 3.1=100 QG1 VAL 120 + HB2 LEU 93 OK 22 24 100 92 2.7-4.0 8179=37, ~8378=23...(15) QD2 LEU 58 - HB2 LEU 24 far 0 52 0 - 5.0-6.0 QG2 THR 95 - HB2 LEU 93 far 0 27 0 - 5.5-5.8 HB3 LEU 27 - HB2 LEU 24 far 0 54 0 - 6.0-7.0 QD1 LEU 58 - HB2 LEU 24 far 0 55 0 - 6.2-7.0 QG1 VAL 18 - HB2 LEU 24 far 0 43 0 - 7.5-8.3 QG1 VAL 120 - HB3 LEU 58 far 0 60 0 - 7.7-8.6 QD1 LEU 58 - HB2 LEU 93 far 0 50 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 3368 from cnoeabs.peaks (7.72, 1.93, 26.17 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 58 + HG LEU 58 OK 100 100 100 100 1.9-2.2 1049=100, 3375/2.1=75...(14) H ASN 118 - HG LEU 58 far 0 93 0 - 6.7-8.4 H LEU 91 - HG LEU 58 far 0 73 0 - 9.6-10.7 H LEU 126 - HG LEU 58 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (4.25, 1.93, 26.17 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 58 + HG LEU 58 OK 100 100 100 100 3.2-3.5 4.3=100 HA ALA 122 - HG LEU 58 far 0 87 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 3370 from cnoeabs.peaks (1.87, 1.93, 26.17 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 58 + HG LEU 58 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 55 - HG LEU 58 far 0 96 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 3371 from cnoeabs.peaks (1.49, 1.93, 26.17 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 58 + HG LEU 58 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 57 - HG LEU 58 poor 17 83 20 - 4.8-5.6 HB2 LEU 24 - HG LEU 58 far 0 85 0 - 6.3-7.4 HG LEU 91 - HG LEU 58 far 0 100 0 - 7.7-8.8 HB3 LEU 114 - HG LEU 58 far 0 95 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 3372 from cnoeabs.peaks (1.93, 1.93, 26.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 58 + HG LEU 58 OK 100 100 - 100 Peak 3373 from cnoeabs.peaks (0.99, 1.93, 26.17 ppm; 3.01 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + HG LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 58 + HG LEU 58 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (1.00, 1.93, 26.17 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 58 + HG LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 58 + HG LEU 58 OK 99 99 100 100 2.1-2.1 2.1=100 QG1 VAL 120 - HG LEU 58 far 0 60 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 3375 from cnoeabs.peaks (7.72, 0.99, 21.76 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.6-3.5 1049/2.1=78, 3.0/3376=70...(18) H ASN 118 - QD2 LEU 58 far 0 93 0 - 5.6-6.9 H LEU 126 - QD2 LEU 58 far 0 100 0 - 6.3-9.0 H LEU 91 - QD2 LEU 58 far 0 73 0 - 8.9-10.0 H SER 90 - QD2 LEU 58 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3376 from cnoeabs.peaks (4.25, 0.99, 21.76 ppm; 2.86 A): 1 out of 5 assignments used, quality = 0.98: * HA LEU 58 + QD2 LEU 58 OK 98 100 100 98 2.2-2.5 3353=86, 3.0/3375=34...(14) HB THR 19 - QG1 VAL 18 far 0 91 0 - 3.9-5.3 HA ALA 122 - QD2 LEU 58 far 0 87 0 - 5.0-7.7 HA THR 17 - QG1 VAL 18 far 0 74 0 - 6.1-6.1 HA THR 17 - QD2 LEU 58 far 0 85 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3377 from cnoeabs.peaks (1.87, 0.99, 21.76 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.4-3.2 3.1=100 HG12 ILE 22 + QG1 VAL 18 OK 53 65 100 81 2.6-3.6 2.1/8420=57, 8477=23...(8) HG LEU 55 - QD2 LEU 58 far 0 96 0 - 6.4-7.6 HB3 GLU 28 - QG1 VAL 18 far 0 92 0 - 6.5-8.2 HB2 LYS 119 - QD2 LEU 58 far 0 95 0 - 8.0-9.4 HB VAL 50 - QG1 VAL 18 far 0 84 0 - 8.4-9.2 HB3 LYS 31 - QG1 VAL 18 far 0 84 0 - 9.0-10.5 HG12 ILE 22 - QD2 LEU 58 far 0 76 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (1.49, 0.99, 21.76 ppm; 3.18 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.2-3.2 3.1=100 HG3 ARG 57 - QD2 LEU 58 far 4 83 5 - 3.9-5.2 QB ALA 14 - QG1 VAL 18 far 0 67 0 - 4.9-6.3 HB2 LEU 24 - QD2 LEU 58 far 0 85 0 - 5.0-6.0 HB3 LEU 114 - QD2 LEU 58 far 0 95 0 - 7.3-8.3 HG LEU 91 - QD2 LEU 58 far 0 100 0 - 7.4-8.4 HB2 LEU 24 - QG1 VAL 18 far 0 74 0 - 7.5-8.3 HG2 LYS 119 - QD2 LEU 58 far 0 65 0 - 7.9-9.6 HG3 LYS 31 - QG1 VAL 18 far 0 63 0 - 8.0-10.7 HB3 LEU 114 - QG1 VAL 18 far 0 84 0 - 8.3-8.6 Violated in 1 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (1.93, 0.99, 21.76 ppm; 2.98 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 58 + QD2 LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 21 - QG1 VAL 18 far 14 91 15 - 3.8-5.8 HB3 PRO 30 - QG1 VAL 18 far 0 81 0 - 4.4-6.0 HB ILE 22 - QG1 VAL 18 far 0 65 0 - 4.6-5.6 HB2 GLU 28 - QG1 VAL 18 far 0 53 0 - 5.9-8.0 HB2 LEU 21 - QD2 LEU 58 far 0 99 0 - 7.9-8.9 HB3 MET 11 - QG1 VAL 18 far 0 79 0 - 8.4-14.9 HB2 GLU 38 - QG1 VAL 18 far 0 89 0 - 8.5-9.7 HB3 LYS 119 - QD2 LEU 58 far 0 97 0 - 8.5-10.1 HB ILE 22 - QD2 LEU 58 far 0 76 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (0.99, 0.99, 21.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 58 + QD2 LEU 58 OK 100 100 - 100 QG1 VAL 18 + QG1 VAL 18 OK 89 89 - 100 Peak 3381 from cnoeabs.peaks (1.00, 0.99, 21.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 58 + QD2 LEU 58 OK 99 99 - 100 QG1 VAL 18 + QG1 VAL 18 OK 78 78 - 100 Reference assignment not found: QD1 LEU 58 - QD2 LEU 58 Peak 3382 from cnoeabs.peaks (7.72, 1.00, 25.81 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 58 + QD1 LEU 58 OK 100 100 100 100 3.4-3.8 1049/2.1=85, 3375/2.1=76...(19) H ASN 118 + QD1 LEU 58 OK 64 93 80 86 3.8-5.1 8017/7050=32...(11) H LEU 91 - QD1 LEU 58 far 0 73 0 - 6.9-7.7 H SER 90 - QD1 LEU 58 far 0 100 0 - 7.6-8.7 H LEU 126 - QD1 LEU 58 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (4.25, 1.00, 25.81 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 58 + QD1 LEU 58 OK 100 100 100 100 3.8-4.0 4.0=100 HA ALA 122 - QD1 LEU 58 far 0 87 0 - 5.9-7.4 HA THR 17 - QD1 LEU 58 far 0 85 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (1.87, 1.00, 25.81 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 58 + QD1 LEU 58 OK 100 100 100 100 2.0-2.5 3.1=100 HG LEU 55 - QD1 LEU 58 far 0 96 0 - 5.2-6.3 HB2 LYS 119 - QD1 LEU 58 far 0 95 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 3385 from cnoeabs.peaks (1.49, 1.00, 25.81 ppm; 3.62 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 58 + QD1 LEU 58 OK 100 100 100 100 2.2-2.6 3.1=100 HG LEU 91 - QD1 LEU 58 far 0 100 0 - 5.2-6.0 HG3 ARG 57 - QD1 LEU 58 far 0 83 0 - 5.7-6.3 HB3 LEU 114 - QD1 LEU 58 far 0 95 0 - 6.1-7.0 HB2 LEU 24 - QD1 LEU 58 far 0 85 0 - 6.2-7.0 HG2 LYS 119 - QD1 LEU 58 far 0 65 0 - 7.1-8.7 HG LEU 93 - QD1 LEU 58 far 0 100 0 - 8.1-9.6 HB2 LEU 93 - QD1 LEU 58 far 0 78 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (1.93, 1.00, 25.81 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 58 + QD1 LEU 58 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 119 - QD1 LEU 58 far 0 97 0 - 7.3-8.5 HB2 LEU 21 - QD1 LEU 58 far 0 99 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (0.99, 1.00, 25.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 58 + QD1 LEU 58 OK 99 99 - 100 Reference assignment not found: QD2 LEU 58 - QD1 LEU 58 Peak 3388 from cnoeabs.peaks (1.00, 1.00, 25.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 58 + QD1 LEU 58 OK 100 100 - 100 Peak 3389 from cnoeabs.peaks (8.67, 4.67, 51.67 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 59 + HA LEU 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (4.67, 4.67, 51.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + HA LEU 59 OK 100 100 - 100 Peak 3391 from cnoeabs.peaks (1.62, 4.67, 51.67 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 59 + HA LEU 59 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 63 - HA LEU 59 far 0 78 0 - 6.0-8.8 HG LEU 126 - HA LEU 59 far 0 60 0 - 8.1-11.8 HB3 LEU 126 - HA LEU 59 far 0 81 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (1.35, 4.67, 51.67 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 59 + HA LEU 59 OK 100 100 100 100 2.3-2.6 3.0=100 QG2 THR 121 - HA LEU 59 far 0 60 0 - 4.9-7.3 Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (1.40, 4.67, 51.67 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 59 + HA LEU 59 OK 100 100 100 100 3.2-3.7 2.1/3425=78, 4.2=62...(16) QG2 THR 121 - HA LEU 59 far 0 71 0 - 4.9-7.3 HB3 LEU 91 - HA LEU 59 far 0 65 0 - 9.4-10.8 Violated in 2 structures by 0.01 A. Peak 3394 from cnoeabs.peaks (0.84, 4.67, 51.67 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 59 + HA LEU 59 OK 100 100 100 100 2.0-3.9 4.0=100 QD2 LEU 91 - HA LEU 59 lone 8 68 65 17 5.3-6.6 3415/3393=7, 3429/3425=6 QD2 LEU 55 - HA LEU 59 far 5 99 5 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (0.88, 4.67, 51.67 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + HA LEU 59 OK 100 100 100 100 2.0-2.6 3425=100, 2.1/3393=66...(12) QD1 ILE 124 - HA LEU 59 far 0 100 0 - 5.2-7.3 QD2 LEU 126 - HA LEU 59 far 0 97 0 - 5.6-9.1 QD1 LEU 117 - HA LEU 59 far 0 65 0 - 5.9-6.9 QD1 LEU 126 - HA LEU 59 far 0 68 0 - 6.6-10.2 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (8.67, 1.62, 43.20 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 59 + HB2 LEU 59 OK 100 100 100 100 2.4-2.9 3.7=100 H LEU 59 - HB3 LEU 126 far 0 73 0 - 9.0-13.4 H VAL 120 - HB2 LEU 126 far 0 58 0 - 9.6-11.0 H LEU 117 - HB2 LEU 59 far 0 99 0 - 9.8-11.9 H VAL 120 - HB2 LEU 59 far 0 90 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3397 from cnoeabs.peaks (4.67, 1.62, 43.20 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 59 + HB2 LEU 59 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 59 - HB3 LEU 126 far 0 73 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 3398 from cnoeabs.peaks (1.62, 1.62, 43.20 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 59 + HB2 LEU 59 OK 100 100 - 100 HB3 LEU 126 + HB3 LEU 126 OK 51 51 - 100 HB2 LEU 126 + HB2 LEU 126 OK 48 48 - 100 Peak 3399 from cnoeabs.peaks (1.35, 1.62, 43.20 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 59 + HB2 LEU 59 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 121 - HB2 LEU 59 far 0 60 0 - 4.2-7.4 QG2 THR 23 - HB3 LEU 126 far 0 36 0 - 6.2-10.4 QG2 THR 121 - HB3 LEU 126 far 0 36 0 - 6.3-7.5 QG2 THR 121 - HB2 LEU 126 far 0 35 0 - 6.3-7.6 QG2 THR 23 - HB2 LEU 126 far 0 35 0 - 6.8-10.4 HG3 LYS 119 - HB2 LEU 126 far 0 41 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3400 from cnoeabs.peaks (1.40, 1.62, 43.20 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 59 + HB2 LEU 59 OK 100 100 100 100 2.4-2.5 3.0=100 QB ALA 122 - HB2 LEU 126 far 10 64 15 - 3.7-6.0 QG2 THR 121 - HB2 LEU 59 far 4 71 5 - 4.2-7.4 QB ALA 122 - HB3 LEU 126 far 0 66 0 - 4.8-7.3 QG2 THR 121 - HB3 LEU 126 far 0 44 0 - 6.3-7.5 QG2 THR 121 - HB2 LEU 126 far 0 42 0 - 6.3-7.6 HB3 LEU 91 - HB2 LEU 59 far 0 65 0 - 7.4-9.9 HG LEU 59 - HB3 LEU 126 far 0 73 0 - 9.3-13.1 HB3 LEU 93 - HB2 LEU 59 far 0 85 0 - 9.8-12.1 QB ALA 122 - HB2 LEU 59 far 0 97 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (0.84, 1.62, 43.20 ppm; 3.31 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 59 + HB2 LEU 59 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 55 + HB2 LEU 59 OK 55 99 65 85 3.7-5.1 2.1/7077=38, ~8298=23...(14) QD2 LEU 91 - HB2 LEU 59 far 7 68 10 - 4.0-6.1 QD1 LEU 93 - HB2 LEU 59 far 0 95 0 - 8.7-10.5 QD1 LEU 59 - HB2 LEU 126 far 0 70 0 - 8.8-12.1 QD1 LEU 59 - HB3 LEU 126 far 0 73 0 - 8.8-12.3 HB2 ASN 118 - HB2 LEU 126 far 0 51 0 - 9.0-10.6 QD2 LEU 91 - HB2 LEU 126 far 0 41 0 - 9.0-10.2 QD2 LEU 91 - HB3 LEU 126 far 0 42 0 - 9.1-10.4 HB2 ASN 118 - HB3 LEU 126 far 0 53 0 - 9.1-11.4 QD2 LEU 114 - HB2 LEU 59 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (0.88, 1.62, 43.20 ppm; 2.97 A): 5 out of 15 assignments used, quality = 1.00: * QD2 LEU 59 + HB2 LEU 59 OK 99 100 100 99 2.3-3.2 3.2=83, 3427/1.8=58...(8) QD2 LEU 126 + HB3 LEU 126 OK 66 67 100 98 2.0-2.3 3.1=84, 5388/3.0=43...(16) QD2 LEU 126 + HB2 LEU 126 OK 64 65 100 98 3.1-3.2 3.1=84, 5388/3.0=43...(16) QD1 LEU 126 + HB3 LEU 126 OK 41 42 100 98 2.3-2.7 3.1=84, ~5388=19...(17) QD1 LEU 126 + HB2 LEU 126 OK 40 41 100 98 2.0-2.4 3.1=84, ~5388=19...(17) QD1 LEU 117 - HB2 LEU 59 far 0 65 0 - 4.0-5.7 QD1 ILE 124 - HB2 LEU 126 far 0 69 0 - 5.8-7.6 QD1 ILE 124 - HB2 LEU 59 far 0 100 0 - 5.9-8.3 QD1 ILE 124 - HB3 LEU 126 far 0 71 0 - 6.0-7.7 QD2 LEU 126 - HB2 LEU 59 far 0 97 0 - 7.1-10.6 QD2 LEU 59 - HB3 LEU 126 far 0 73 0 - 7.2-10.4 QD2 LEU 59 - HB2 LEU 126 far 0 70 0 - 7.7-10.4 QD1 LEU 126 - HB2 LEU 59 far 0 68 0 - 7.8-10.9 QD1 LEU 117 - HB3 LEU 126 far 0 40 0 - 8.1-10.8 QD1 LEU 117 - HB2 LEU 126 far 0 39 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (8.67, 1.35, 43.20 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 59 + HB3 LEU 59 OK 100 100 100 100 3.6-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (4.67, 1.35, 43.20 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (1.62, 1.35, 43.20 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 59 + HB3 LEU 59 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 63 - HB3 LEU 59 far 0 78 0 - 5.4-8.0 HG3 ARG 85 - HB3 LEU 59 far 0 81 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.35, 1.35, 43.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 59 + HB3 LEU 59 OK 100 100 - 100 Peak 3407 from cnoeabs.peaks (1.40, 1.35, 43.20 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 121 - HB3 LEU 59 far 0 71 0 - 5.3-7.8 HB3 LEU 91 - HB3 LEU 59 far 0 65 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (0.84, 1.35, 43.20 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.3-2.4 3.2=100 QD2 LEU 91 - HB3 LEU 59 far 0 68 0 - 4.4-6.2 QD2 LEU 55 - HB3 LEU 59 far 0 99 0 - 4.8-6.4 QD1 LEU 93 - HB3 LEU 59 far 0 95 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (0.88, 1.35, 43.20 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + HB3 LEU 59 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 117 - HB3 LEU 59 far 0 65 0 - 5.4-6.6 QD1 ILE 124 - HB3 LEU 59 far 0 100 0 - 5.5-7.9 QD2 LEU 126 - HB3 LEU 59 far 0 97 0 - 6.9-10.5 QD1 LEU 126 - HB3 LEU 59 far 0 68 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 3410 from cnoeabs.peaks (8.67, 1.40, 26.19 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HG LEU 59 OK 100 100 100 100 2.4-4.5 1056=100, 1058/2.1=91...(14) H VAL 120 - HG LEU 59 far 0 90 0 - 8.6-10.3 H LEU 117 - HG LEU 59 far 0 99 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (4.67, 1.40, 26.19 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 59 + HG LEU 59 OK 100 100 100 100 3.2-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 3412 from cnoeabs.peaks (1.62, 1.40, 26.19 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 59 + HG LEU 59 OK 100 100 100 100 2.4-2.5 3.0=100 HG12 ILE 63 - HG LEU 59 far 0 78 0 - 6.5-8.7 HG LEU 126 - HG LEU 59 far 0 60 0 - 8.3-11.0 HB3 LEU 126 - HG LEU 59 far 0 81 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (1.35, 1.40, 26.19 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 59 + HG LEU 59 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 121 - HG LEU 59 poor 15 60 25 - 3.4-5.4 Violated in 0 structures by 0.00 A. Peak 3414 from cnoeabs.peaks (1.40, 1.40, 26.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 59 + HG LEU 59 OK 100 100 - 100 Peak 3415 from cnoeabs.peaks (0.84, 1.40, 26.19 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 59 + HG LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 91 - HG LEU 59 lone 8 68 65 18 2.6-4.4 3429/2.1=4, ~4497=3...(9) QD2 LEU 55 - HG LEU 59 far 0 99 0 - 4.6-6.0 QD1 LEU 93 - HG LEU 59 far 0 95 0 - 8.1-9.3 HB2 ASN 118 - HG LEU 59 far 0 83 0 - 8.6-11.5 QD2 LEU 114 - HG LEU 59 far 0 97 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (0.88, 1.40, 26.19 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 59 + HG LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 117 - HG LEU 59 lone 1 65 70 3 3.3-4.7 5158/1056=1 QD1 ILE 124 - HG LEU 59 far 0 100 0 - 4.5-6.5 QD2 LEU 126 - HG LEU 59 far 0 97 0 - 5.4-8.9 QD1 LEU 126 - HG LEU 59 far 0 68 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (8.67, 0.84, 25.70 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 59 + QD1 LEU 59 OK 100 100 100 100 3.9-4.1 1057=100, 1056/2.1=79...(12) H LEU 59 - QD2 LEU 55 far 0 59 0 - 5.1-5.9 H VAL 120 - QD1 LEU 59 far 0 90 0 - 7.0-8.8 H LEU 117 - QD1 LEU 59 far 0 99 0 - 7.2-9.9 H LEU 117 - QD2 LEU 55 far 0 57 0 - 7.6-8.7 H VAL 120 - QD2 LEU 55 far 0 48 0 - 9.3-11.0 Violated in 6 structures by 0.02 A. Peak 3418 from cnoeabs.peaks (4.67, 0.84, 25.70 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.0-3.9 4.0=100 HA LEU 59 - QD2 LEU 55 far 0 59 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (1.62, 0.84, 25.70 ppm; 3.60 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 LEU 59 + QD2 LEU 55 OK 52 59 95 92 3.7-5.1 7077/2.1=47, 3401=35...(14) HG12 ILE 63 + QD2 LEU 55 OK 35 39 100 89 2.8-4.2 ~8309=28, ~8310=26...(16) HG12 ILE 63 - QD1 LEU 59 far 0 78 0 - 5.5-7.2 HG3 ARG 85 - QD2 LEU 55 far 0 41 0 - 5.7-8.0 HG LEU 126 - QD1 LEU 59 far 0 60 0 - 6.7-10.3 HG3 ARG 85 - QD1 LEU 59 far 0 81 0 - 7.0-10.9 HG2 ARG 53 - QD2 LEU 55 far 0 50 0 - 7.3-9.4 HG LEU 51 - QD2 LEU 55 far 0 54 0 - 7.5-8.3 HB2 LEU 126 - QD1 LEU 59 far 0 78 0 - 8.8-12.1 HB3 LEU 126 - QD1 LEU 59 far 0 81 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (1.35, 0.84, 25.70 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.3-2.4 3.2=100 QG2 THR 121 - QD1 LEU 59 poor 18 60 30 - 3.4-5.2 HB3 LEU 59 - QD2 LEU 55 far 0 59 0 - 4.8-6.4 QG2 THR 121 - QD2 LEU 55 far 0 29 0 - 6.0-7.6 QG2 THR 17 - QD2 LEU 55 far 0 47 0 - 9.0-9.7 QG2 THR 17 - QD1 LEU 59 far 0 89 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 3421 from cnoeabs.peaks (1.40, 0.84, 25.70 ppm; 3.03 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 121 - QD1 LEU 59 poor 18 71 25 - 3.4-5.2 HB3 LEU 91 - QD1 LEU 59 far 0 65 0 - 4.4-6.6 HG LEU 59 - QD2 LEU 55 far 0 59 0 - 4.6-6.0 QG2 THR 121 - QD2 LEU 55 far 0 35 0 - 6.0-7.6 HB3 LEU 93 - QD1 LEU 59 far 0 85 0 - 6.5-9.0 HB2 LEU 51 - QD2 LEU 55 far 0 45 0 - 6.6-7.4 HB3 LEU 91 - QD2 LEU 55 far 0 32 0 - 6.6-8.2 HB3 LEU 93 - QD2 LEU 55 far 0 44 0 - 7.9-9.1 QB ALA 122 - QD1 LEU 59 far 0 97 0 - 8.2-9.8 QB ALA 98 - QD2 LEU 55 far 0 41 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (0.84, 0.84, 25.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 59 + QD1 LEU 59 OK 100 100 - 100 QD2 LEU 55 + QD2 LEU 55 OK 57 57 - 100 Peak 3423 from cnoeabs.peaks (0.88, 0.84, 25.70 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * QD2 LEU 59 + QD1 LEU 59 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 ILE 124 - QD1 LEU 59 far 10 100 10 - 3.0-5.9 QD1 LEU 117 - QD1 LEU 59 lone 1 65 40 2 3.0-5.3 QD1 LEU 117 - QD2 LEU 55 far 0 32 0 - 3.3-4.8 QD2 LEU 59 - QD2 LEU 55 far 0 59 0 - 4.8-6.5 QD2 LEU 126 - QD1 LEU 59 far 0 97 0 - 5.4-8.6 QD1 LEU 126 - QD1 LEU 59 far 0 68 0 - 5.9-8.5 QD1 ILE 124 - QD2 LEU 55 far 0 58 0 - 7.4-9.2 QG1 VAL 49 - QD2 LEU 55 far 0 59 0 - 7.9-8.8 HG13 ILE 80 - QD2 LEU 55 far 0 51 0 - 8.4-9.5 QD2 LEU 126 - QD2 LEU 55 far 0 54 0 - 8.5-11.5 QD1 LEU 126 - QD2 LEU 55 far 0 33 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3424 from cnoeabs.peaks (8.67, 0.88, 23.90 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 59 + QD2 LEU 59 OK 100 100 100 100 2.6-3.7 1058=100, 1056/2.1=81...(11) H LEU 117 + QD1 LEU 117 OK 63 64 100 100 4.0-4.2 1372/3.1=69, 4.6=68...(12) H LEU 59 - QD1 LEU 117 lone 4 65 70 8 4.2-5.2 271/7082=6 H VAL 120 - QD1 LEU 117 far 0 53 0 - 5.1-5.5 H VAL 120 - QD2 LEU 59 far 0 90 0 - 6.4-8.8 H LEU 117 - QD2 LEU 59 far 0 99 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 3425 from cnoeabs.peaks (4.67, 0.88, 23.90 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 59 + QD2 LEU 59 OK 99 100 100 99 2.0-2.6 3395=71, 3393/2.1=53...(12) HA LEU 59 - QD1 LEU 117 far 0 65 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (1.62, 0.88, 23.90 ppm; 3.39 A): 1 out of 16 assignments used, quality = 1.00: * HB2 LEU 59 + QD2 LEU 59 OK 100 100 100 100 2.3-3.2 3.2=100 HB2 LEU 59 - QD1 LEU 117 far 3 65 5 - 4.0-5.7 HG LEU 126 - QD2 LEU 59 far 0 60 0 - 5.9-8.5 HG12 ILE 63 - QD2 LEU 59 far 0 78 0 - 6.6-8.7 HG12 ILE 63 - QD1 LEU 117 far 0 44 0 - 6.7-8.6 HG LEU 126 - QD1 LEU 117 far 0 32 0 - 7.1-9.0 HB3 LEU 126 - QD2 LEU 59 far 0 81 0 - 7.2-10.4 HD3 LYS 119 - QD1 LEU 117 far 0 35 0 - 7.5-9.7 HB2 LEU 126 - QD2 LEU 59 far 0 78 0 - 7.7-10.4 HB3 LEU 126 - QD1 LEU 117 far 0 46 0 - 8.1-10.8 HB2 LEU 126 - QD1 LEU 117 far 0 44 0 - 8.5-10.4 HG LEU 51 - QD1 LEU 117 far 0 60 0 - 8.6-9.6 HD2 LYS 119 - QD1 LEU 117 far 0 34 0 - 8.8-9.3 HG3 ARG 85 - QD2 LEU 59 far 0 81 0 - 9.3-13.3 HG2 ARG 53 - QD1 LEU 117 far 0 56 0 - 9.4-11.2 HG3 ARG 85 - QD1 LEU 117 far 0 46 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (1.35, 0.88, 23.90 ppm; 2.90 A): 1 out of 10 assignments used, quality = 0.96: * HB3 LEU 59 + QD2 LEU 59 OK 96 100 100 96 2.4-3.2 3.2=77, 3.0/3425=41...(11) QG2 THR 121 - QD1 LEU 117 poor 17 32 100 52 1.9-3.0 8089/2.1=22, 8084=20...(6) QG2 THR 121 - QD2 LEU 59 lone 2 60 65 4 1.8-4.6 8090/7056=4 HB3 LEU 59 - QD1 LEU 117 far 0 65 0 - 5.4-6.6 QG2 THR 17 - QD1 LEU 117 far 0 52 0 - 6.8-7.2 HG3 LYS 119 - QD1 LEU 117 far 0 37 0 - 7.5-8.9 QG2 THR 23 - QD1 LEU 117 far 0 32 0 - 8.4-9.3 HG3 LYS 119 - QD2 LEU 59 far 0 68 0 - 9.3-12.6 QG2 THR 17 - QD2 LEU 59 far 0 89 0 - 9.7-11.6 QG2 THR 23 - QD2 LEU 59 far 0 60 0 - 9.9-11.1 Violated in 2 structures by 0.03 A. Peak 3428 from cnoeabs.peaks (1.40, 0.88, 23.90 ppm; 2.77 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 59 + QD2 LEU 59 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 121 + QD1 LEU 117 OK 23 39 100 60 1.9-3.0 8089/2.1=23, 8084=23...(6) QG2 THR 121 - QD2 LEU 59 lone 2 71 60 4 1.8-4.6 8090/7056=4 HG LEU 59 - QD1 LEU 117 lone 1 65 35 2 3.3-4.7 HB3 LEU 91 - QD1 LEU 117 far 0 35 0 - 4.5-4.8 HB3 LEU 91 - QD2 LEU 59 far 0 65 0 - 5.3-6.8 HB3 LEU 93 - QD1 LEU 117 far 0 49 0 - 5.6-6.2 QB ALA 122 - QD1 LEU 117 far 0 59 0 - 6.3-7.3 QB ALA 122 - QD2 LEU 59 far 0 97 0 - 6.6-9.1 HB3 LEU 93 - QD2 LEU 59 far 0 85 0 - 7.5-9.1 HB2 LEU 51 - QD1 LEU 117 far 0 50 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (0.84, 0.88, 23.90 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: * QD1 LEU 59 + QD2 LEU 59 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 91 - QD1 LEU 117 poor 6 37 75 23 2.6-3.4 ~8372=7, 8003/3.8=6...(6) QD2 LEU 91 - QD2 LEU 59 lone 6 68 70 13 1.9-3.4 7587/7086=4, 3415/2.1=3...(6) QD1 LEU 59 - QD1 LEU 117 lone 1 65 40 2 3.0-5.3 QD2 LEU 55 - QD1 LEU 117 far 0 64 0 - 3.3-4.8 QD1 LEU 93 - QD1 LEU 117 far 0 57 0 - 4.1-4.7 QD2 LEU 55 - QD2 LEU 59 far 0 99 0 - 4.8-6.5 HB2 ASN 118 - QD1 LEU 117 far 0 47 0 - 4.9-6.4 QD2 LEU 114 - QD1 LEU 117 far 0 60 0 - 5.0-5.6 QD1 LEU 93 - QD2 LEU 59 far 0 95 0 - 6.8-8.6 HB2 ASN 118 - QD2 LEU 59 far 0 83 0 - 7.2-10.2 QG1 VAL 115 - QD1 LEU 117 far 0 58 0 - 7.3-7.6 QD2 LEU 114 - QD2 LEU 59 far 0 97 0 - 8.3-10.2 QG1 VAL 115 - QD2 LEU 59 far 0 96 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (0.88, 0.88, 23.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 59 + QD2 LEU 59 OK 100 100 - 100 QD1 LEU 117 + QD1 LEU 117 OK 35 35 - 100 Peak 3431 from cnoeabs.peaks (4.47, 3.55, 49.63 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 60 + HD2 PRO 60 OK 100 100 100 100 4.1-4.1 3.6=100 HA SER 90 - HD2 PRO 60 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (1.80, 3.55, 49.63 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 60 + HD2 PRO 60 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 GLU 56 - HD2 PRO 60 far 0 97 0 - 6.7-8.0 HB3 ARG 57 - HD2 PRO 60 far 0 98 0 - 7.1-8.1 HG13 ILE 63 - HD2 PRO 60 far 0 89 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 3433 from cnoeabs.peaks (2.32, 3.55, 49.63 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 60 + HD2 PRO 60 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 GLU 56 - HD2 PRO 60 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (1.99, 3.55, 49.63 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 60 + HD2 PRO 60 OK 100 100 100 100 2.3-2.3 2.3=100 HB ILE 124 - HD2 PRO 60 far 0 97 0 - 8.4-11.9 HB2 LEU 55 - HD2 PRO 60 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3435 from cnoeabs.peaks (2.05, 3.55, 49.63 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 60 + HD2 PRO 60 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 56 - HD2 PRO 60 far 0 99 0 - 6.3-7.9 HB2 ARG 57 - HD2 PRO 60 far 0 68 0 - 7.1-7.6 HB ILE 63 - HD2 PRO 60 far 0 87 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3436 from cnoeabs.peaks (3.55, 3.55, 49.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 60 + HD2 PRO 60 OK 100 100 - 100 Peak 3437 from cnoeabs.peaks (3.34, 3.55, 49.63 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 60 + HD2 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 57 - HD2 PRO 60 far 0 76 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (4.47, 3.34, 49.63 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (1.80, 3.34, 49.63 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 GLU 56 - HD3 PRO 60 far 0 97 0 - 5.3-6.8 HB3 ARG 57 - HD3 PRO 60 far 0 98 0 - 5.4-6.4 HG13 ILE 63 - HD3 PRO 60 far 0 89 0 - 7.0-9.0 HG3 ARG 53 - HD3 PRO 60 far 0 73 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (2.32, 3.34, 49.63 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 GLU 56 - HD3 PRO 60 far 0 100 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 3441 from cnoeabs.peaks (1.99, 3.34, 49.63 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 60 + HD3 PRO 60 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 LEU 55 - HD3 PRO 60 far 0 99 0 - 8.2-8.9 HB ILE 124 - HD3 PRO 60 far 0 97 0 - 9.0-12.3 HB3 ARG 53 - HD3 PRO 60 far 0 57 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3442 from cnoeabs.peaks (2.05, 3.34, 49.63 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 60 + HD3 PRO 60 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 56 - HD3 PRO 60 far 0 99 0 - 5.1-6.6 HB2 ARG 57 - HD3 PRO 60 far 0 68 0 - 5.4-5.9 HB ILE 63 - HD3 PRO 60 far 0 87 0 - 7.4-9.3 HB3 ARG 53 - HD3 PRO 60 far 0 71 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3443 from cnoeabs.peaks (3.55, 3.34, 49.63 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 60 + HD3 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HA ASN 118 - HD3 PRO 60 far 0 100 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3444 from cnoeabs.peaks (3.34, 3.34, 49.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 60 + HD3 PRO 60 OK 100 100 - 100 Peak 3445 from cnoeabs.peaks (4.47, 4.47, 63.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PRO 60 + HA PRO 60 OK 100 100 - 100 HA PRO 70 + HA PRO 70 OK 37 37 - 100 Peak 3446 from cnoeabs.peaks (1.80, 4.47, 63.39 ppm; 4.35 A): 4 out of 7 assignments used, quality = 1.00: * HB2 PRO 60 + HA PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLU 56 + HA PRO 60 OK 87 97 100 90 3.6-5.0 3.0/7024=71, 1.8/3449=28...(7) HG2 GLU 75 + HA PRO 70 OK 40 43 95 98 4.1-5.3 8415/3.5=59, ~7256=37...(10) HB2 GLU 75 + HA PRO 70 OK 23 23 100 99 3.0-4.1 ~7315=49, ~7257=47...(15) HG13 ILE 63 - HA PRO 60 poor 18 89 20 - 4.1-6.4 HB3 ARG 57 - HA PRO 60 far 0 98 0 - 7.0-7.5 HG3 ARG 53 - HA PRO 60 far 0 73 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (2.32, 4.47, 63.39 ppm; 4.08 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 60 + HA PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 56 + HA PRO 60 OK 80 100 95 84 3.7-5.1 4.0/7024=51, 280/278=24...(9) HG2 PRO 70 + HA PRO 70 OK 22 22 100 100 3.9-4.0 3.8=100 HB3 GLU 82 - HA PRO 60 far 0 83 0 - 9.3-12.9 HB2 LEU 54 - HA PRO 60 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3448 from cnoeabs.peaks (1.99, 4.47, 63.39 ppm; 4.94 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 60 + HA PRO 60 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 ARG 71 + HA PRO 70 OK 27 34 90 89 4.4-6.1 1108/3.5=67, 4.3/335=28...(6) HG2 PRO 68 - HA PRO 70 far 0 40 0 - 6.3-8.4 HB2 LEU 55 - HA PRO 60 far 0 99 0 - 7.0-8.1 HB3 PRO 68 - HA PRO 70 far 0 43 0 - 7.4-7.7 HB3 ARG 53 - HA PRO 60 far 0 57 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (2.05, 4.47, 63.39 ppm; 4.43 A): 3 out of 7 assignments used, quality = 1.00: * HG3 PRO 60 + HA PRO 60 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 GLU 56 + HA PRO 60 OK 93 99 100 93 2.9-4.9 3.0/7024=73, 282/278=31...(7) HG3 PRO 70 + HA PRO 70 OK 45 45 100 100 3.9-4.0 3.8=100 HB ILE 63 - HA PRO 60 poor 15 87 30 56 3.9-6.2 7098/7100=33, 282/278=27 HB2 ARG 57 - HA PRO 60 far 0 68 0 - 7.1-7.4 HB3 ARG 53 - HA PRO 60 far 0 71 0 - 8.2-9.8 HG2 GLU 64 - HA PRO 60 far 0 68 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (4.47, 1.80, 31.50 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 60 + HB2 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3453 from cnoeabs.peaks (1.80, 1.80, 31.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 60 + HB2 PRO 60 OK 100 100 - 100 HB2 PRO 37 + HB2 PRO 37 OK 48 48 - 100 Peak 3454 from cnoeabs.peaks (2.32, 1.80, 31.50 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 60 + HB2 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 56 - HB2 PRO 60 far 0 100 0 - 4.9-7.1 HG2 GLN 16 - HB2 PRO 37 far 0 50 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (1.99, 1.80, 31.50 ppm; 3.53 A): 1 out of 7 assignments used, quality = 1.00: * HG2 PRO 60 + HB2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 41 - HB2 PRO 37 far 3 56 5 - 4.1-7.0 HG LEU 45 - HB2 PRO 37 far 0 42 0 - 8.3-12.0 HB2 LEU 55 - HB2 PRO 60 far 0 99 0 - 8.6-10.4 HB3 ARG 53 - HB2 PRO 60 far 0 57 0 - 9.0-11.5 HG LEU 114 - HB2 PRO 37 far 0 53 0 - 9.0-11.6 HB2 MET 11 - HB2 PRO 37 far 0 58 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (2.05, 1.80, 31.50 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * HG3 PRO 60 + HB2 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 37 + HB2 PRO 37 OK 60 60 100 100 2.3-2.7 2.3=100 HB2 GLU 56 - HB2 PRO 60 far 15 99 15 - 3.6-7.0 HB ILE 63 - HB2 PRO 60 far 0 87 0 - 5.9-8.3 HB3 GLU 38 - HB2 PRO 37 far 0 52 0 - 6.1-7.4 HB2 ARG 57 - HB2 PRO 60 far 0 68 0 - 6.7-8.6 HB3 ARG 53 - HB2 PRO 60 far 0 71 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3457 from cnoeabs.peaks (3.55, 1.80, 31.50 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 60 + HB2 PRO 60 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (3.34, 1.80, 31.50 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 60 + HB2 PRO 60 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 PHE 40 + HB2 PRO 37 OK 24 54 45 98 3.4-6.2 6001/2.3=68, ~5998=52...(8) HD2 ARG 57 - HB2 PRO 60 far 0 76 0 - 5.2-8.2 Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (4.47, 2.32, 31.50 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 60 + HB3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HA SER 90 - HB VAL 120 far 0 60 0 - 7.4-8.5 HA SER 113 - HB VAL 120 far 0 31 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (1.80, 2.32, 31.50 ppm; 2.73 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 60 + HB3 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 56 - HB3 PRO 60 far 0 97 0 - 3.9-7.4 HB3 ARG 57 - HB3 PRO 60 far 0 98 0 - 6.2-8.5 HG13 ILE 63 - HB3 PRO 60 far 0 89 0 - 6.6-8.6 HB3 ARG 92 - HB VAL 120 far 0 61 0 - 7.4-8.4 HG3 ARG 53 - HB3 PRO 60 far 0 73 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (2.32, 2.32, 31.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 60 + HB3 PRO 60 OK 100 100 - 100 HB VAL 120 + HB VAL 120 OK 41 41 - 100 Peak 3462 from cnoeabs.peaks (1.99, 2.32, 31.50 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 60 + HB3 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB ILE 124 - HB VAL 120 far 0 56 0 - 6.4-7.3 HB3 ARG 53 - HB3 PRO 60 far 0 57 0 - 8.2-11.8 HB2 LEU 55 - HB3 PRO 60 far 0 99 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3463 from cnoeabs.peaks (2.05, 2.32, 31.50 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 60 + HB3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 56 + HB3 PRO 60 OK 25 99 40 64 3.6-5.7 ~7024=20, 3449/2.3=13...(9) HB ILE 63 - HB3 PRO 60 far 0 87 0 - 5.8-8.4 HB2 ARG 57 - HB3 PRO 60 far 0 68 0 - 6.5-8.7 HB3 ARG 53 - HB3 PRO 60 far 0 71 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 3464 from cnoeabs.peaks (3.55, 2.32, 31.50 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 60 + HB3 PRO 60 OK 100 100 100 100 3.9-4.0 3.0=100 HA ASN 118 - HB VAL 120 far 0 61 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (3.34, 2.32, 31.50 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 60 + HB3 PRO 60 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 ARG 57 - HB3 PRO 60 far 4 76 5 - 5.0-7.7 Violated in 0 structures by 0.00 A. Peak 3466 from cnoeabs.peaks (4.47, 1.99, 27.13 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 60 + HG2 PRO 60 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 70 - HG2 PRO 68 far 0 80 0 - 6.3-8.4 HA ARG 71 - HG2 PRO 68 far 0 80 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (1.80, 1.99, 27.13 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 56 - HG2 PRO 60 far 0 97 0 - 6.7-8.5 HB3 ARG 57 - HG2 PRO 60 far 0 98 0 - 7.8-8.9 HG3 ARG 53 - HG2 PRO 68 far 0 63 0 - 7.8-10.2 HG13 ILE 63 - HG2 PRO 60 far 0 89 0 - 7.9-10.2 HB2 GLU 75 - HG2 PRO 68 far 0 53 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (2.32, 1.99, 27.13 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 70 - HG2 PRO 68 far 0 51 0 - 7.2-9.2 HG3 GLU 56 - HG2 PRO 60 far 0 100 0 - 7.4-8.9 HG3 GLU 56 - HG2 PRO 68 far 0 92 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (1.99, 1.99, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 60 + HG2 PRO 60 OK 100 100 - 100 HG2 PRO 68 + HG2 PRO 68 OK 84 84 - 100 Peak 3470 from cnoeabs.peaks (2.05, 1.99, 27.13 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 60 + HG2 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 - HG2 PRO 60 far 0 99 0 - 6.3-8.2 HB ILE 63 - HG2 PRO 60 far 0 87 0 - 7.4-9.7 HG3 PRO 70 - HG2 PRO 68 far 0 92 0 - 7.7-9.3 HB2 ARG 57 - HG2 PRO 60 far 0 68 0 - 8.2-8.7 HB3 ARG 53 - HG2 PRO 68 far 0 61 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (3.55, 1.99, 27.13 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 60 + HG2 PRO 60 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ASP 47 - HG2 PRO 68 far 0 89 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (3.34, 1.99, 27.13 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 60 + HG2 PRO 60 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 ARG 57 - HG2 PRO 60 far 0 76 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (4.47, 2.05, 27.13 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 60 + HG3 PRO 60 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 20 structures by 0.12 A. Peak 3474 from cnoeabs.peaks (1.80, 2.05, 27.13 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 37 + HG3 PRO 37 OK 73 73 100 100 2.3-2.7 2.3=100 HG LEU 41 - HG3 PRO 37 far 0 47 0 - 5.0-6.3 HB3 GLU 56 - HG3 PRO 60 far 0 97 0 - 5.9-8.0 HB3 ARG 57 - HG3 PRO 60 far 0 98 0 - 6.2-7.6 HG13 ILE 63 - HG3 PRO 60 far 0 89 0 - 8.0-10.2 HB2 LYS 32 - HG3 PRO 37 far 0 73 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3475 from cnoeabs.peaks (2.32, 2.05, 27.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 16 - HG3 PRO 37 far 0 76 0 - 7.0-9.8 HG3 GLU 56 - HG3 PRO 60 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (1.99, 2.05, 27.13 ppm; 2.64 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 60 + HG3 PRO 60 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 41 - HG3 PRO 37 far 0 83 0 - 6.7-8.7 HB2 MET 11 - HG3 PRO 37 far 0 85 0 - 7.5-11.5 HB3 ARG 53 - HG3 PRO 60 far 0 57 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3477 from cnoeabs.peaks (2.05, 2.05, 27.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 60 + HG3 PRO 60 OK 100 100 - 100 HG3 PRO 37 + HG3 PRO 37 OK 87 87 - 100 Peak 3478 from cnoeabs.peaks (3.55, 2.05, 27.13 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3479 from cnoeabs.peaks (3.34, 2.05, 27.13 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 60 + HG3 PRO 60 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 ARG 57 - HG3 PRO 60 far 0 76 0 - 5.3-7.0 HB3 PHE 40 - HG3 PRO 37 far 0 80 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 3480 from cnoeabs.peaks (10.09, 3.79, 44.89 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA2 GLY 61 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3481 from cnoeabs.peaks (3.79, 3.79, 44.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 61 + HA2 GLY 61 OK 100 100 - 100 Peak 3482 from cnoeabs.peaks (4.19, 3.79, 44.89 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 61 + HA2 GLY 61 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 56 - HA2 GLY 61 far 0 71 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 3483 from cnoeabs.peaks (10.09, 4.19, 44.89 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA3 GLY 61 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3484 from cnoeabs.peaks (3.79, 4.19, 44.89 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 61 + HA3 GLY 61 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 90 - HA3 GLY 61 far 0 100 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (4.19, 4.19, 44.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 61 + HA3 GLY 61 OK 100 100 - 100 Peak 3486 from cnoeabs.peaks (8.33, 3.99, 64.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + HA THR 62 OK 100 100 100 100 2.9-2.9 3.0=100 H CYS 87 - HA THR 62 far 0 76 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (3.99, 3.99, 64.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + HA THR 62 OK 100 100 - 100 Peak 3488 from cnoeabs.peaks (3.92, 3.99, 64.81 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 62 + HA THR 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 85 - HA THR 62 far 0 89 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3489 from cnoeabs.peaks (1.11, 3.99, 64.81 ppm; 2.99 A): 1 out of 2 assignments used, quality = 0.96: * QG2 THR 62 + HA THR 62 OK 96 100 100 96 2.4-2.5 3495=88, 1065/3.0=38...(7) QD2 LEU 117 - HA THR 62 far 0 68 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (8.33, 3.92, 69.57 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H THR 62 + HB THR 62 OK 100 100 100 100 2.5-2.5 3.9=100 H CYS 87 - HB THR 62 far 0 76 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (3.99, 3.92, 69.57 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 62 + HB THR 62 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3492 from cnoeabs.peaks (3.92, 3.92, 69.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 62 + HB THR 62 OK 100 100 - 100 Peak 3493 from cnoeabs.peaks (1.11, 3.92, 69.57 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 62 + HB THR 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 117 - HB THR 62 far 0 68 0 - 7.3-8.6 QG2 VAL 120 - HB THR 62 far 0 93 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (8.33, 1.11, 22.11 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * H THR 62 + QG2 THR 62 OK 100 100 100 100 3.8-3.8 1065=100, 1064/2.1=77...(9) H CYS 87 + QG2 THR 62 OK 50 76 70 95 4.0-5.4 3.6/7112=51, 3.6/7513=46...(7) Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (3.99, 1.11, 22.11 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 62 + QG2 THR 62 OK 100 100 100 100 2.4-2.5 3489=100, 3.0/1065=41...(7) HA LEU 117 - QG2 THR 62 far 0 99 0 - 8.8-10.0 HA ARG 81 - QG2 THR 62 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (3.92, 1.11, 22.11 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 62 + QG2 THR 62 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 85 - QG2 THR 62 far 0 89 0 - 5.8-7.2 HA ARG 53 - QG2 THR 62 far 0 65 0 - 8.1-9.2 HB THR 95 - QG2 THR 62 far 0 71 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3497 from cnoeabs.peaks (1.11, 1.11, 22.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 62 + QG2 THR 62 OK 100 100 - 100 Peak 3498 from cnoeabs.peaks (8.44, 4.14, 58.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + HA ILE 63 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 82 - HA ILE 63 far 0 98 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (4.14, 4.14, 58.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 63 + HA ILE 63 OK 100 100 - 100 Peak 3500 from cnoeabs.peaks (2.06, 4.14, 58.43 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 63 + HA ILE 63 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 64 + HA ILE 63 OK 47 99 50 95 4.0-6.7 303/7172=48, 5.0/293=39...(10) HB2 GLU 56 - HA ILE 63 far 0 73 0 - 7.0-7.9 HB3 ARG 81 - HA ILE 63 far 0 96 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (0.76, 4.14, 58.43 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 63 + HA ILE 63 OK 100 100 100 100 2.3-2.5 3.2=100 QG2 VAL 66 - HA ILE 63 far 0 96 0 - 5.0-6.0 QD1 LEU 91 - HA ILE 63 far 0 89 0 - 9.1-10.5 QD1 LEU 84 - HA ILE 63 far 0 95 0 - 9.5-10.8 QD2 LEU 93 - HA ILE 63 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3502 from cnoeabs.peaks (1.60, 4.14, 58.43 ppm; 4.52 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 63 + HA ILE 63 OK 100 100 100 100 2.9-3.7 3.7=100 HB2 LEU 59 - HA ILE 63 far 0 78 0 - 6.4-8.1 HG3 ARG 81 - HA ILE 63 far 0 78 0 - 8.4-12.0 HG2 ARG 81 - HA ILE 63 far 0 78 0 - 8.5-12.2 HG2 ARG 53 - HA ILE 63 far 0 99 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (1.82, 4.14, 58.43 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 63 + HA ILE 63 OK 100 100 100 100 2.8-3.8 3.7=100 HB3 GLU 56 - HA ILE 63 far 0 63 0 - 6.2-7.8 HB2 PRO 60 - HA ILE 63 far 0 89 0 - 8.4-10.0 HG3 ARG 53 - HA ILE 63 far 0 99 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (0.94, 4.14, 58.43 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 63 + HA ILE 63 OK 100 100 100 100 2.0-2.1 3518/3.2=54, 3534=52...(20) QD1 LEU 55 - HA ILE 63 far 0 99 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 3505 from cnoeabs.peaks (8.44, 2.06, 36.26 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 63 + HB ILE 63 OK 100 100 100 100 2.4-2.6 1068=100, 1069/2.1=69...(12) H ILE 63 - HG2 GLU 64 far 0 78 0 - 6.1-8.5 H GLU 82 - HG2 GLU 64 far 0 74 0 - 7.6-11.4 H GLU 82 - HB ILE 63 far 0 98 0 - 8.4-10.0 H LEU 51 - HB ILE 63 far 0 92 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3506 from cnoeabs.peaks (4.14, 2.06, 36.26 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 63 + HB ILE 63 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 63 + HG2 GLU 64 OK 38 78 50 97 4.0-6.7 7172/303=54, 293/5.0=45...(10) HA PHE 83 - HB ILE 63 far 0 97 0 - 6.6-7.9 HA PHE 83 - HG2 GLU 64 far 0 73 0 - 7.2-12.3 HA ARG 57 - HB ILE 63 far 0 73 0 - 8.3-9.7 HB3 SER 78 - HG2 GLU 64 far 0 72 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 3507 from cnoeabs.peaks (2.06, 2.06, 36.26 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB ILE 63 + HB ILE 63 OK 100 100 - 100 HG2 GLU 64 + HG2 GLU 64 OK 75 75 - 100 HG3 GLU 69 + HG3 GLU 69 OK 26 26 - 100 Peak 3508 from cnoeabs.peaks (0.76, 2.06, 36.26 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 63 + HB ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 66 - HB ILE 63 poor 19 96 20 - 3.6-5.9 QG2 ILE 63 - HG2 GLU 64 far 0 78 0 - 4.5-5.9 QG2 VAL 66 - HG2 GLU 64 far 0 70 0 - 6.8-8.8 QG2 VAL 66 - HG3 GLU 69 far 0 44 0 - 8.5-10.5 QD1 LEU 84 - HG2 GLU 64 far 0 69 0 - 9.6-14.4 QD1 LEU 91 - HB ILE 63 far 0 89 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3509 from cnoeabs.peaks (1.60, 2.06, 36.26 ppm; 3.92 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 63 + HB ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 59 - HB ILE 63 far 0 78 0 - 6.4-7.6 HG2 ARG 53 - HB ILE 63 far 0 99 0 - 6.5-9.5 HG12 ILE 63 - HG2 GLU 64 far 0 78 0 - 7.0-9.5 HG3 ARG 81 - HG2 GLU 64 far 0 54 0 - 7.2-14.0 HG2 ARG 81 - HG2 GLU 64 far 0 54 0 - 7.3-13.7 HG2 ARG 57 - HB ILE 63 far 0 78 0 - 8.4-11.8 HB2 LEU 59 - HG2 GLU 64 far 0 54 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (1.82, 2.06, 36.26 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 63 + HB ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 69 + HG3 GLU 69 OK 43 43 100 100 2.3-3.0 3.0=100 HB3 GLU 56 - HB ILE 63 poor 19 63 30 - 3.9-5.9 HB2 PRO 60 - HB ILE 63 far 0 89 0 - 5.9-8.3 HG3 ARG 53 - HB ILE 63 far 0 99 0 - 6.4-9.4 HG13 ILE 63 - HG2 GLU 64 far 0 78 0 - 6.9-9.8 HG2 GLU 75 - HG3 GLU 69 far 0 48 0 - 8.9-12.4 HB3 ARG 57 - HB ILE 63 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (0.94, 2.06, 36.26 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 63 + HB ILE 63 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 ILE 63 - HG2 GLU 64 far 0 78 0 - 4.9-7.5 QG2 VAL 49 - HG3 GLU 69 far 0 34 0 - 5.4-7.3 QD1 LEU 55 - HB ILE 63 far 0 99 0 - 5.8-7.0 QD1 LEU 55 - HG2 GLU 64 far 0 76 0 - 8.2-12.1 QG2 VAL 49 - HB ILE 63 far 0 81 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3512 from cnoeabs.peaks (8.44, 0.76, 17.61 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + QG2 ILE 63 OK 100 100 100 100 3.7-3.8 1069=100, 1068/2.1=83...(9) H GLU 82 - QG2 ILE 63 far 0 98 0 - 5.1-6.6 H LEU 51 - QG2 ILE 63 far 0 92 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (4.14, 0.76, 17.61 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.3-2.5 3.2=100 HA PHE 83 - QG2 ILE 63 far 0 97 0 - 4.8-5.8 HB3 SER 78 - QG2 ILE 63 far 0 97 0 - 6.5-9.4 HA ARG 57 - QG2 ILE 63 far 0 73 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (2.06, 0.76, 17.61 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 64 - QG2 ILE 63 far 0 99 0 - 4.5-5.9 HB2 GLU 56 - QG2 ILE 63 far 0 73 0 - 4.9-6.2 HB3 ARG 81 - QG2 ILE 63 far 0 96 0 - 6.8-9.9 HG3 PRO 60 - QG2 ILE 63 far 0 87 0 - 8.4-10.3 HB2 ARG 57 - QG2 ILE 63 far 0 99 0 - 9.1-10.3 HG3 PRO 70 - QG2 ILE 63 far 0 76 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3515 from cnoeabs.peaks (0.76, 0.76, 17.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 63 + QG2 ILE 63 OK 100 100 - 100 Peak 3516 from cnoeabs.peaks (1.60, 0.76, 17.61 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.3-3.2 3.2=100 HG2 ARG 53 - QG2 ILE 63 far 0 99 0 - 4.9-7.8 HG2 ARG 81 - QG2 ILE 63 far 0 78 0 - 6.6-10.4 HB2 LEU 59 - QG2 ILE 63 far 0 78 0 - 6.7-7.8 HG3 ARG 81 - QG2 ILE 63 far 0 78 0 - 7.3-10.2 HG2 ARG 57 - QG2 ILE 63 far 0 78 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3517 from cnoeabs.peaks (1.82, 0.76, 17.61 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + QG2 ILE 63 OK 100 100 100 100 2.3-3.2 3.2=100 HB3 GLU 56 - QG2 ILE 63 far 6 63 10 - 3.9-5.8 HG3 ARG 53 - QG2 ILE 63 far 0 99 0 - 5.3-7.5 HB2 PRO 60 - QG2 ILE 63 far 0 89 0 - 6.6-8.7 HB3 ARG 57 - QG2 ILE 63 far 0 99 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (0.94, 0.76, 17.61 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.99: * QD1 ILE 63 + QG2 ILE 63 OK 99 100 100 99 1.9-2.0 3.2=74, 3504/3.2=38...(20) QD1 LEU 55 - QG2 ILE 63 far 0 99 0 - 5.7-6.4 QG2 VAL 49 - QG2 ILE 63 far 0 81 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 3519 from cnoeabs.peaks (8.44, 1.60, 25.84 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.0-3.7 1070=100, 1071/1.8=85...(11) H GLU 82 - HG12 ILE 63 far 0 98 0 - 7.2-9.3 H LEU 51 - HG12 ILE 63 far 0 92 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (4.14, 1.60, 25.84 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.9-3.7 3.7=100 HA PHE 83 + HG12 ILE 63 OK 83 97 85 100 4.8-6.3 8355/2.1=97, ~7465=54...(8) HA ARG 57 - HG12 ILE 63 far 0 73 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (2.06, 1.60, 25.84 ppm; 4.07 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 56 + HG12 ILE 63 OK 54 73 75 98 4.2-5.2 3.7/7021=40, 1.8/3524=28...(23) HG2 GLU 64 - HG12 ILE 63 far 0 99 0 - 7.0-9.5 HG3 PRO 60 - HG12 ILE 63 far 0 87 0 - 7.5-10.2 HB2 ARG 57 - HG12 ILE 63 far 0 99 0 - 8.3-9.4 HB3 ARG 81 - HG12 ILE 63 far 0 96 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3522 from cnoeabs.peaks (0.76, 1.60, 25.84 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 VAL 66 + HG12 ILE 63 OK 37 96 45 86 3.2-6.3 ~7138=39, 3536/2.1=29...(9) QD1 LEU 91 - HG12 ILE 63 far 0 89 0 - 7.8-9.9 QD2 LEU 93 - HG12 ILE 63 far 0 99 0 - 8.9-10.8 QD1 LEU 84 - HG12 ILE 63 far 0 95 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (1.60, 1.60, 25.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 63 + HG12 ILE 63 OK 100 100 - 100 Peak 3524 from cnoeabs.peaks (1.82, 1.60, 25.84 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + HG12 ILE 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 56 + HG12 ILE 63 OK 48 63 80 95 3.3-5.2 3.7/7021=31, 3.0/7022=21...(23) HG3 ARG 53 - HG12 ILE 63 far 0 99 0 - 5.6-9.8 HB2 PRO 60 - HG12 ILE 63 far 0 89 0 - 5.8-8.5 HB3 ARG 57 - HG12 ILE 63 far 0 99 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (0.94, 1.60, 25.84 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + HG12 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 + HG12 ILE 63 OK 55 99 60 93 3.8-5.6 ~8309=34, ~8310=32...(14) QG2 VAL 49 - HG12 ILE 63 far 0 81 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (8.44, 1.82, 25.84 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.1-3.9 1071=100, 1070/1.8=97...(11) H GLU 82 - HG13 ILE 63 far 0 98 0 - 7.4-9.4 H LEU 51 - HG13 ILE 63 far 0 92 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (4.14, 1.82, 25.84 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.8-3.8 3.7=100 HA PHE 83 + HG13 ILE 63 OK 68 97 70 100 4.7-6.1 8355/2.1=96, ~7465=49...(7) HA ARG 57 - HG13 ILE 63 far 0 73 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (2.06, 1.82, 25.84 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 56 + HG13 ILE 63 OK 50 73 70 97 3.5-5.4 3.7/7132=37, 3521/1.8=25...(24) HG2 GLU 64 - HG13 ILE 63 far 0 99 0 - 6.9-9.8 HG3 PRO 60 - HG13 ILE 63 far 0 87 0 - 8.0-10.2 HB2 ARG 57 - HG13 ILE 63 far 0 99 0 - 8.4-9.3 HB3 ARG 81 - HG13 ILE 63 far 0 96 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (0.76, 1.82, 25.84 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 VAL 66 + HG13 ILE 63 OK 24 96 30 83 3.1-6.3 ~7138=33, 3536/2.1=27...(10) QD1 LEU 91 - HG13 ILE 63 far 0 89 0 - 7.8-9.7 QD2 LEU 93 - HG13 ILE 63 far 0 99 0 - 8.9-10.8 QD1 LEU 84 - HG13 ILE 63 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (1.60, 1.82, 25.84 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 63 + HG13 ILE 63 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 59 - HG13 ILE 63 far 0 78 0 - 4.6-6.8 HG2 ARG 53 - HG13 ILE 63 far 0 99 0 - 5.7-8.6 HG2 ARG 57 - HG13 ILE 63 far 0 78 0 - 7.4-10.7 HG2 ARG 81 - HG13 ILE 63 far 0 78 0 - 9.3-14.2 HG3 ARG 81 - HG13 ILE 63 far 0 78 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (1.82, 1.82, 25.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 63 + HG13 ILE 63 OK 100 100 - 100 Peak 3532 from cnoeabs.peaks (0.94, 1.82, 25.84 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 63 + HG13 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 + HG13 ILE 63 OK 22 99 25 88 3.9-5.7 ~8309=26, ~8310=25...(15) QG2 VAL 49 - HG13 ILE 63 far 0 81 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3533 from cnoeabs.peaks (8.44, 0.94, 10.87 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 63 + QD1 ILE 63 OK 100 100 100 100 3.1-3.7 1072=100, 1070/2.1=76...(13) H GLU 82 - QD1 ILE 63 far 15 98 15 - 4.4-5.8 H LEU 51 - QD1 ILE 63 far 0 92 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3534 from cnoeabs.peaks (4.14, 0.94, 10.87 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 63 + QD1 ILE 63 OK 99 100 100 99 2.0-2.1 3504=74, 3.2/3518=44...(20) HA PHE 83 + QD1 ILE 63 OK 91 97 100 94 2.4-3.4 8355=73, 3.0/7465=29...(11) HA ARG 57 - QD1 ILE 63 far 0 73 0 - 7.5-8.9 HB3 SER 78 - QD1 ILE 63 far 0 97 0 - 7.6-10.0 HB2 SER 113 - QD1 ILE 63 far 0 92 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (2.06, 0.94, 10.87 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 63 + QD1 ILE 63 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 GLU 56 - QD1 ILE 63 far 0 73 0 - 4.5-6.2 HG2 GLU 64 - QD1 ILE 63 far 0 99 0 - 4.9-7.5 HB3 ARG 81 - QD1 ILE 63 far 0 96 0 - 6.3-8.8 HB2 ARG 57 - QD1 ILE 63 far 0 99 0 - 7.9-9.0 HG3 PRO 60 - QD1 ILE 63 far 0 87 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (0.76, 0.94, 10.87 ppm; 2.88 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 63 + QD1 ILE 63 OK 100 100 100 100 1.9-2.0 3518=95, 3.2/3504=37...(21) QG2 VAL 66 + QD1 ILE 63 OK 42 96 55 81 3.3-4.3 6944/7129=16...(20) QD1 LEU 91 - QD1 ILE 63 far 0 89 0 - 6.5-7.6 QD1 LEU 84 - QD1 ILE 63 far 0 95 0 - 6.8-7.7 QD2 LEU 93 - QD1 ILE 63 far 0 99 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (1.60, 0.94, 10.87 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 63 + QD1 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 59 - QD1 ILE 63 far 0 78 0 - 4.5-6.0 HG2 ARG 53 - QD1 ILE 63 far 0 99 0 - 5.9-8.3 HG2 ARG 81 - QD1 ILE 63 far 0 78 0 - 6.2-9.8 HG3 ARG 81 - QD1 ILE 63 far 0 78 0 - 6.6-9.2 HG2 ARG 57 - QD1 ILE 63 far 0 78 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (1.82, 0.94, 10.87 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 63 + QD1 ILE 63 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 56 - QD1 ILE 63 far 3 63 5 - 3.6-5.9 HG3 ARG 53 - QD1 ILE 63 far 0 99 0 - 6.5-8.4 HB2 PRO 60 - QD1 ILE 63 far 0 89 0 - 6.7-8.9 HB3 ARG 57 - QD1 ILE 63 far 0 99 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (0.94, 0.94, 10.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 63 + QD1 ILE 63 OK 100 100 - 100 Peak 3540 from cnoeabs.peaks (9.24, 4.26, 56.88 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HA GLU 64 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3541 from cnoeabs.peaks (4.26, 4.26, 56.88 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HA GLU 64 OK 100 100 - 100 HA LEU 58 + HA LEU 58 OK 80 80 - 100 Peak 3542 from cnoeabs.peaks (1.94, 4.26, 56.88 ppm; 2.77 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLU 64 + HA GLU 64 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/3559=35...(22) HB3 GLU 64 + HA GLU 64 OK 98 100 100 98 2.5-3.0 3.0=77, 3.0/3559=35...(22) HG LEU 58 + HA LEU 58 OK 75 81 100 93 3.2-3.5 2.1/3376=56, 1049/3.0=37...(12) HB2 ARG 85 - HA GLU 64 far 0 97 0 - 8.2-12.1 HB3 ARG 85 - HA GLU 64 far 0 97 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (1.93, 4.26, 56.88 ppm; 2.77 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLU 64 + HA GLU 64 OK 98 100 100 98 2.5-3.0 3.0=77, 3.0/3559=35...(22) HB2 GLU 64 + HA GLU 64 OK 98 100 100 98 2.3-3.0 3.0=77, 3.0/3559=35...(22) HG LEU 58 + HA LEU 58 OK 76 81 100 93 3.2-3.5 2.1/3376=56, 1049/3.0=37...(12) HB2 ARG 85 - HA GLU 64 far 0 96 0 - 8.2-12.1 HB3 ARG 85 - HA GLU 64 far 0 96 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 3544 from cnoeabs.peaks (2.07, 4.26, 56.88 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.99: * HG2 GLU 64 + HA GLU 64 OK 99 100 100 99 2.6-3.5 3559=86, 1.8/3545=64...(15) HB2 ARG 57 - HA LEU 58 poor 15 82 25 72 4.0-4.6 265/3.0=42, ~266=25...(6) HB ILE 63 - HA GLU 64 far 0 99 0 - 4.9-5.4 HG3 PRO 60 - HA LEU 58 far 0 49 0 - 5.1-5.7 Violated in 12 structures by 0.10 A. Peak 3545 from cnoeabs.peaks (2.24, 4.26, 56.88 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HA GLU 64 OK 100 100 100 100 2.0-3.6 1.8/3559=72, 3.9=67...(18) HG2 GLU 56 - HA GLU 64 far 0 98 0 - 7.2-8.3 HG2 GLU 56 - HA LEU 58 far 0 78 0 - 8.1-8.4 HB3 LEU 117 - HA LEU 58 far 0 81 0 - 9.4-10.3 Violated in 10 structures by 0.05 A. Peak 3546 from cnoeabs.peaks (9.24, 1.94, 30.87 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.1-3.1 4.0=81, 3564/3.0=52...(19) H GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.7 4.0=81, 3564/3.0=52...(19) Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (4.26, 1.94, 30.87 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3548 from cnoeabs.peaks (1.94, 1.94, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 Peak 3549 from cnoeabs.peaks (1.93, 1.94, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Reference assignment not found: HB3 GLU 64 - HB2 GLU 64 Peak 3550 from cnoeabs.peaks (2.07, 1.94, 30.87 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 63 - HB3 GLU 64 far 0 99 0 - 6.1-7.2 HB ILE 63 - HB2 GLU 64 far 0 99 0 - 6.1-6.8 HB3 ARG 81 - HB3 GLU 64 far 0 83 0 - 7.2-11.6 HB3 ARG 81 - HB2 GLU 64 far 0 83 0 - 7.7-13.0 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (2.24, 1.94, 30.87 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 56 - HB2 GLU 64 far 0 98 0 - 8.5-9.6 HG2 GLU 56 - HB3 GLU 64 far 0 98 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (9.24, 1.93, 30.87 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: H GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.1-3.1 4.0=81, 3564/3.0=52...(19) * H GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.7 4.0=81, 3564/3.0=52...(19) Violated in 0 structures by 0.00 A. Peak 3553 from cnoeabs.peaks (4.26, 1.93, 30.87 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3554 from cnoeabs.peaks (1.94, 1.93, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Reference assignment not found: HB2 GLU 64 - HB3 GLU 64 Peak 3555 from cnoeabs.peaks (1.93, 1.93, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 64 + HB3 GLU 64 OK 100 100 - 100 HB2 GLU 64 + HB2 GLU 64 OK 100 100 - 100 Peak 3556 from cnoeabs.peaks (2.07, 1.93, 30.87 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 63 - HB3 GLU 64 far 0 99 0 - 6.1-7.2 HB ILE 63 - HB2 GLU 64 far 0 99 0 - 6.1-6.8 HB3 ARG 81 - HB3 GLU 64 far 0 83 0 - 7.2-11.6 HB3 ARG 81 - HB2 GLU 64 far 0 83 0 - 7.7-13.0 Violated in 0 structures by 0.00 A. Peak 3557 from cnoeabs.peaks (2.24, 1.93, 30.87 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HB3 GLU 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 64 + HB2 GLU 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 56 - HB2 GLU 64 far 0 98 0 - 8.5-9.6 HG2 GLU 56 - HB3 GLU 64 far 0 98 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (9.24, 2.07, 35.98 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.4-4.7 3564/1.8=75, 2.9/3559=70...(13) H GLU 64 + HB ILE 63 OK 78 78 100 100 3.9-4.3 295/2.1=77, 293/3.0=72...(8) Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (4.26, 2.07, 35.98 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 64 + HG2 GLU 64 OK 100 100 100 100 2.6-3.5 3544=87, 3545/1.8=70...(15) HA GLU 64 - HB ILE 63 far 0 78 0 - 4.9-5.4 HA ALA 89 - HG2 GLU 64 far 0 89 0 - 9.8-15.2 Violated in 7 structures by 0.02 A. Peak 3560 from cnoeabs.peaks (1.94, 2.07, 35.98 ppm; 2.65 A): 3 out of 10 assignments used, quality = 1.00: * HB2 GLU 64 + HG2 GLU 64 OK 95 100 100 95 2.3-3.0 3.0=71, 3.0/3559=31...(15) HB3 GLU 64 + HG2 GLU 64 OK 95 100 100 95 2.2-3.0 3.0=71, 3.0/3559=31...(14) HB3 GLU 69 + HG3 GLU 69 OK 80 83 100 97 2.3-3.0 3.0=70, 3780/1.8=57...(12) HB2 ARG 85 - HG2 GLU 64 far 0 97 0 - 5.1-12.8 HB3 ARG 85 - HG2 GLU 64 far 0 97 0 - 5.2-11.4 HB3 GLU 64 - HB ILE 63 far 0 78 0 - 6.1-7.2 HB2 GLU 64 - HB ILE 63 far 0 78 0 - 6.1-6.8 HB2 ARG 85 - HB ILE 63 far 0 73 0 - 8.7-11.9 HB2 ARG 81 - HG2 GLU 64 far 0 60 0 - 8.7-14.0 HB3 ARG 85 - HB ILE 63 far 0 73 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3561 from cnoeabs.peaks (1.93, 2.07, 35.98 ppm; 2.65 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLU 64 + HG2 GLU 64 OK 95 100 100 95 2.3-3.0 3.0=71, 3.0/3559=31...(15) * HB3 GLU 64 + HG2 GLU 64 OK 95 100 100 95 2.2-3.0 3.0=71, 3.0/3559=31...(14) HB3 GLU 69 + HG3 GLU 69 OK 79 81 100 97 2.3-3.0 3.0=70, 3780/1.8=56...(12) HB2 ARG 85 - HG2 GLU 64 far 0 96 0 - 5.1-12.8 HB3 ARG 85 - HG2 GLU 64 far 0 96 0 - 5.2-11.4 HB3 GLU 64 - HB ILE 63 far 0 78 0 - 6.1-7.2 HB2 GLU 64 - HB ILE 63 far 0 78 0 - 6.1-6.8 HB2 ARG 85 - HB ILE 63 far 0 70 0 - 8.7-11.9 HB2 ARG 81 - HG2 GLU 64 far 0 65 0 - 8.7-14.0 HB3 ARG 85 - HB ILE 63 far 0 70 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (2.07, 2.07, 35.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 64 + HG2 GLU 64 OK 100 100 - 100 HB ILE 63 + HB ILE 63 OK 75 75 - 100 HG3 GLU 69 + HG3 GLU 69 OK 66 66 - 100 Peak 3563 from cnoeabs.peaks (2.24, 2.07, 35.98 ppm; 2.42 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 64 + HG2 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 56 + HB ILE 63 OK 35 74 95 50 2.4-3.6 7025/2.1=10, ~7026=9...(11) HB2 PRO 68 - HG3 GLU 69 far 0 84 0 - 4.4-7.8 HG3 GLU 64 - HB ILE 63 far 0 78 0 - 6.2-8.0 HB2 PRO 70 - HG3 GLU 69 far 0 82 0 - 6.8-8.6 HG2 GLU 56 - HG2 GLU 64 far 0 98 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 3564 from cnoeabs.peaks (9.24, 2.24, 35.98 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.4-4.1 1078=94, 2.9/3545=70...(13) Violated in 10 structures by 0.07 A. Peak 3565 from cnoeabs.peaks (4.26, 2.24, 35.98 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 64 + HG3 GLU 64 OK 100 100 100 100 2.0-3.6 3545=90, 3559/1.8=68...(18) HA GLU 94 + HG2 GLU 94 OK 92 94 100 98 2.3-3.7 4.2=49, 2.9/4528=37...(19) Violated in 0 structures by 0.00 A. Peak 3566 from cnoeabs.peaks (1.94, 2.24, 35.98 ppm; 2.56 A): 3 out of 13 assignments used, quality = 1.00: * HB2 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.5-3.0 3.0=63, 3.0/3545=29...(15) HB3 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.3-3.0 3.0=63, 3.0/3545=29...(14) HB3 GLU 94 + HG2 GLU 94 OK 78 89 100 88 2.3-3.0 3.0=62, 4529/1.8=30...(11) HB2 LYS 109 - HG2 GLU 94 far 0 99 0 - 5.4-8.1 HB2 ARG 85 - HG3 GLU 64 far 0 97 0 - 6.0-11.9 HB3 PRO 30 - HG3 GLU 28 far 0 95 0 - 6.2-10.5 HB3 ARG 85 - HG3 GLU 64 far 0 97 0 - 6.4-11.1 HB3 PRO 30 - HG2 GLU 28 far 0 94 0 - 6.5-9.4 HB2 LEU 21 - HG2 GLU 28 far 0 93 0 - 7.4-10.1 HB ILE 22 - HG2 GLU 28 far 0 59 0 - 8.0-8.9 HB ILE 22 - HG3 GLU 28 far 0 60 0 - 8.1-10.1 HB2 LEU 21 - HG3 GLU 28 far 0 94 0 - 8.5-10.4 HB2 ARG 81 - HG3 GLU 64 far 0 60 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 3567 from cnoeabs.peaks (1.93, 2.24, 35.98 ppm; 2.56 A): 3 out of 13 assignments used, quality = 1.00: HB2 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.5-3.0 3.0=63, 3.0/3545=29...(15) * HB3 GLU 64 + HG3 GLU 64 OK 93 100 100 93 2.3-3.0 3.0=63, 3.0/3545=29...(14) HB3 GLU 94 + HG2 GLU 94 OK 75 85 100 88 2.3-3.0 3.0=62, 4529/1.8=29...(11) HB2 LYS 109 - HG2 GLU 94 far 0 99 0 - 5.4-8.1 HB2 ARG 85 - HG3 GLU 64 far 0 96 0 - 6.0-11.9 HB3 PRO 30 - HG3 GLU 28 far 0 93 0 - 6.2-10.5 HB3 ARG 85 - HG3 GLU 64 far 0 96 0 - 6.4-11.1 HB3 PRO 30 - HG2 GLU 28 far 0 92 0 - 6.5-9.4 HB2 LEU 21 - HG2 GLU 28 far 0 95 0 - 7.4-10.1 HB ILE 22 - HG2 GLU 28 far 0 64 0 - 8.0-8.9 HB ILE 22 - HG3 GLU 28 far 0 65 0 - 8.1-10.1 HB2 LEU 21 - HG3 GLU 28 far 0 96 0 - 8.5-10.4 HB2 ARG 81 - HG3 GLU 64 far 0 65 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (2.07, 2.24, 35.98 ppm; 2.44 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 64 + HG3 GLU 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 63 - HG3 GLU 64 far 0 99 0 - 6.2-8.0 HB3 ARG 81 - HG3 GLU 64 far 0 83 0 - 8.4-12.8 HG LEU 21 - HG2 GLU 28 far 0 93 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3569 from cnoeabs.peaks (2.24, 2.24, 35.98 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLU 64 + HG3 GLU 64 OK 100 100 - 100 HG2 GLU 94 + HG2 GLU 94 OK 99 99 - 100 HG3 GLU 28 + HG3 GLU 28 OK 98 98 - 100 HG2 GLU 28 + HG2 GLU 28 OK 96 96 - 100 Peak 3570 from cnoeabs.peaks (7.21, 4.29, 55.54 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + HA LYS 65 OK 100 100 100 100 2.8-2.9 3.0=100 QD TYR 67 - HA LYS 65 far 0 93 0 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (4.29, 4.29, 55.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HA LYS 65 OK 100 100 - 100 Peak 3572 from cnoeabs.peaks (1.54, 4.29, 55.54 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LYS 65 + HA LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (1.54, 4.29, 55.54 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 * HB3 LYS 65 + HA LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3574 from cnoeabs.peaks (0.98, 4.29, 55.54 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HA LYS 65 OK 99 100 100 99 3.3-4.2 4.0=69, 309/306=44...(29) * HG2 LYS 65 + HA LYS 65 OK 99 100 100 99 2.2-4.2 4.0=69, 1.8/3601=32...(29) Violated in 0 structures by 0.00 A. Peak 3575 from cnoeabs.peaks (0.98, 4.29, 55.54 ppm; 3.50 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HA LYS 65 OK 99 100 100 99 3.3-4.2 4.0=69, 309/306=44...(29) HG2 LYS 65 + HA LYS 65 OK 99 100 100 99 2.2-4.2 4.0=69, 1.8/3601=32...(29) Violated in 0 structures by 0.00 A. Peak 3576 from cnoeabs.peaks (1.44, 4.29, 55.54 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: HD3 LYS 65 + HA LYS 65 OK 99 100 100 99 2.0-4.5 3631=57, 1.8/3621=32...(29) * HD2 LYS 65 + HA LYS 65 OK 74 100 75 99 2.3-5.0 3631=43, 1.8/3621=43...(29) HB3 GLU 75 - HA LYS 65 far 0 99 0 - 9.2-12.8 Violated in 1 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (1.44, 4.29, 55.54 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 65 + HA LYS 65 OK 99 100 100 99 2.0-4.5 3631=57, 1.8/3621=32...(29) HD2 LYS 65 + HA LYS 65 OK 74 100 75 99 2.3-5.0 3631=43, 1.8/3621=43...(29) HB3 GLU 75 - HA LYS 65 far 0 99 0 - 9.2-12.8 Violated in 1 structures by 0.00 A. Peak 3580 from cnoeabs.peaks (7.21, 1.54, 33.77 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 65 + HB2 LYS 65 OK 99 100 100 99 2.4-4.1 4.0=72, 1082/1.8=51...(17) H LYS 65 + HB3 LYS 65 OK 98 100 100 98 2.6-3.6 4.0=72, 1082/1.8=36...(16) QD TYR 67 - HB3 LYS 65 far 14 93 15 - 3.0-7.0 QD TYR 67 - HB2 LYS 65 far 5 93 5 - 4.4-6.9 Violated in 0 structures by 0.00 A. Peak 3581 from cnoeabs.peaks (4.29, 1.54, 33.77 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HA LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 78 - HB3 LYS 65 far 0 98 0 - 5.5-10.8 HB2 SER 78 - HB2 LYS 65 far 0 98 0 - 6.2-10.7 Violated in 0 structures by 0.00 A. Peak 3582 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 * HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Peak 3583 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Reference assignment not found: HB3 LYS 65 - HB2 LYS 65 Peak 3584 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 * HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3585 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=89, 3631/3.0=23...(29) * HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.5-3.7 3.8=89, 3631/3.0=23...(29) HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.2-3.7 3.8=89, 3631/3.0=31...(29) HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.1-4.0 3.8=89, 3631/3.0=31...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 6.7-13.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 3587 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=89, 3631/3.0=23...(29) HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.5-3.7 3.8=89, 3631/3.0=23...(29) HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.2-3.7 3.8=89, 3631/3.0=31...(29) * HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.1-4.0 3.8=89, 3631/3.0=31...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 6.7-13.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 3590 from cnoeabs.peaks (7.21, 1.54, 33.77 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: H LYS 65 + HB2 LYS 65 OK 99 100 100 99 2.4-4.1 4.0=72, 1082/1.8=51...(17) * H LYS 65 + HB3 LYS 65 OK 98 100 100 98 2.6-3.6 4.0=72, 1082/1.8=36...(16) QD TYR 67 - HB3 LYS 65 far 14 93 15 - 3.0-7.0 QD TYR 67 - HB2 LYS 65 far 5 93 5 - 4.4-6.9 Violated in 0 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (4.29, 1.54, 33.77 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 * HA LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 78 - HB3 LYS 65 far 0 98 0 - 5.5-10.8 HB2 SER 78 - HB2 LYS 65 far 0 98 0 - 6.2-10.7 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Reference assignment not found: HB2 LYS 65 - HB3 LYS 65 Peak 3593 from cnoeabs.peaks (1.54, 1.54, 33.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 Peak 3594 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (0.98, 1.54, 33.77 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3596 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=89, 3631/3.0=23...(29) HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.5-3.7 3.8=89, 3631/3.0=23...(29) HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.2-3.7 3.8=89, 3631/3.0=31...(29) HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.1-4.0 3.8=89, 3631/3.0=31...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 6.7-13.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 3597 from cnoeabs.peaks (1.44, 1.54, 33.77 ppm; 3.60 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.2 3.8=89, 3631/3.0=23...(29) HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.5-3.7 3.8=89, 3631/3.0=23...(29) * HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.2-3.7 3.8=89, 3631/3.0=31...(29) HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.1-4.0 3.8=89, 3631/3.0=31...(29) HB3 GLU 75 - HB3 LYS 65 far 0 99 0 - 6.7-13.0 HB3 GLU 75 - HB2 LYS 65 far 0 99 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 3600 from cnoeabs.peaks (7.21, 0.98, 23.76 ppm; 4.51 A): 4 out of 4 assignments used, quality = 1.00: H LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.8-4.8 4.9=77, 1082/3.0=52...(20) * H LYS 65 + HG2 LYS 65 OK 100 100 100 100 3.8-5.0 4.9=77, 1084/1.8=57...(21) QD TYR 67 + HG3 LYS 65 OK 77 93 85 97 3.3-5.7 4690=35, 2.2/4700=33...(15) QD TYR 67 + HG2 LYS 65 OK 59 93 65 97 3.9-6.5 4690/1.8=37, 2.2/4700=35...(15) Violated in 0 structures by 0.00 A. Peak 3601 from cnoeabs.peaks (4.29, 0.98, 23.76 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 65 + HG3 LYS 65 OK 100 100 100 100 3.3-4.2 4.0=87, 306/310=51...(29) * HA LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-4.2 4.0=87, 3575/1.8=41...(29) HB2 SER 78 - HG3 LYS 65 far 0 98 0 - 4.8-8.3 HB2 SER 78 - HG2 LYS 65 far 0 98 0 - 4.9-9.4 Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 * HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3604 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 * HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Peak 3605 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Reference assignment not found: HG3 LYS 65 - HG2 LYS 65 Peak 3606 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 * HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 7.0-10.8 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 3607 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 * HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 7.0-10.8 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 3608 from cnoeabs.peaks (2.56, 0.98, 23.76 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-4.0 3.8=100 HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 3609 from cnoeabs.peaks (2.70, 0.98, 23.76 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=100 * HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 3610 from cnoeabs.peaks (7.21, 0.98, 23.76 ppm; 4.51 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.8-4.8 4.9=77, 1082/3.0=52...(20) H LYS 65 + HG2 LYS 65 OK 100 100 100 100 3.8-5.0 4.9=77, 1084/1.8=57...(21) QD TYR 67 + HG3 LYS 65 OK 77 93 85 97 3.3-5.7 4690=35, 2.2/4700=33...(15) QD TYR 67 + HG2 LYS 65 OK 59 93 65 97 3.9-6.5 4690/1.8=37, 2.2/4700=35...(15) Violated in 0 structures by 0.00 A. Peak 3611 from cnoeabs.peaks (4.29, 0.98, 23.76 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 65 + HG3 LYS 65 OK 100 100 100 100 3.3-4.2 4.0=87, 306/310=51...(29) HA LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-4.2 4.0=87, 3575/1.8=41...(29) HB2 SER 78 - HG3 LYS 65 far 0 98 0 - 4.8-8.3 HB2 SER 78 - HG2 LYS 65 far 0 98 0 - 4.9-9.4 Violated in 0 structures by 0.00 A. Peak 3612 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3613 from cnoeabs.peaks (1.54, 0.98, 23.76 ppm; 3.12 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3614 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Reference assignment not found: HG2 LYS 65 - HG3 LYS 65 Peak 3615 from cnoeabs.peaks (0.98, 0.98, 23.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Peak 3616 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 6 assignments used, quality = 1.00: * HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 7.0-10.8 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 3617 from cnoeabs.peaks (1.44, 0.98, 23.76 ppm; 3.22 A): 4 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 * HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 75 - HG3 LYS 65 far 0 99 0 - 7.0-10.8 HB3 GLU 75 - HG2 LYS 65 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (2.56, 0.98, 23.76 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-4.0 3.8=100 * HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 3619 from cnoeabs.peaks (2.70, 0.98, 23.76 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=100 HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 3620 from cnoeabs.peaks (7.21, 1.44, 28.56 ppm; 4.40 A): 4 out of 4 assignments used, quality = 1.00: QD TYR 67 + HD2 LYS 65 OK 79 93 85 100 2.0-6.8 ~4695=41, ~4696=41...(21) * H LYS 65 + HD2 LYS 65 OK 75 100 75 100 2.2-5.5 5.5=50, 1084/2.9=46...(17) H LYS 65 + HD3 LYS 65 OK 75 100 75 100 2.0-5.5 1085=52, 1084/2.9=46...(17) QD TYR 67 + HD3 LYS 65 OK 70 93 75 100 3.4-6.4 ~4695=41, ~4696=41...(20) Violated in 0 structures by 0.00 A. Peak 3621 from cnoeabs.peaks (4.29, 1.44, 28.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.0-4.5 3577=55, 3576/1.8=31...(29) * HA LYS 65 + HD2 LYS 65 OK 74 100 75 99 2.3-5.0 3576=41, 3576/1.8=41...(29) HB2 SER 78 - HD2 LYS 65 far 5 98 5 - 3.9-9.1 HB2 SER 78 - HD3 LYS 65 far 0 98 0 - 5.4-10.3 Violated in 4 structures by 0.00 A. Peak 3622 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.5-3.7 3.8=66, 3.0/3621=19...(29) HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.1-4.0 3.8=66, 3.0/3621=26...(29) HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 3.2-3.7 3.8=66, 3.0/3621=26...(29) HB3 LYS 65 + HD2 LYS 65 OK 79 100 80 99 2.1-4.2 3.8=66, 3.0/3621=19...(29) Violated in 0 structures by 0.00 A. Peak 3623 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.5-3.7 3.8=66, 3.0/3621=19...(29) HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.1-4.0 3.8=66, 3.0/3621=26...(29) HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 3.2-3.7 3.8=66, 3.0/3621=26...(29) * HB3 LYS 65 + HD2 LYS 65 OK 79 100 80 99 2.1-4.2 3.8=66, 3.0/3621=19...(29) Violated in 0 structures by 0.00 A. Peak 3624 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 * HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3625 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: * HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 * HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Peak 3627 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Reference assignment not found: HD3 LYS 65 - HD2 LYS 65 Peak 3628 from cnoeabs.peaks (2.56, 1.44, 28.56 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3629 from cnoeabs.peaks (2.70, 1.44, 28.56 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (7.21, 1.44, 28.56 ppm; 4.40 A): 4 out of 4 assignments used, quality = 1.00: QD TYR 67 + HD2 LYS 65 OK 79 93 85 100 2.0-6.8 ~4695=41, ~4696=41...(21) H LYS 65 + HD2 LYS 65 OK 75 100 75 100 2.2-5.5 5.5=50, 1084/2.9=46...(17) * H LYS 65 + HD3 LYS 65 OK 75 100 75 100 2.0-5.5 1085=52, 1084/2.9=46...(17) QD TYR 67 + HD3 LYS 65 OK 70 93 75 100 3.4-6.4 ~4695=41, ~4696=41...(20) Violated in 0 structures by 0.00 A. Peak 3631 from cnoeabs.peaks (4.29, 1.44, 28.56 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.0-4.5 3577=55, 3576/1.8=31...(29) HA LYS 65 + HD2 LYS 65 OK 74 100 75 99 2.3-5.0 3576=41, 3576/1.8=41...(29) HB2 SER 78 - HD2 LYS 65 far 5 98 5 - 3.9-9.1 HB2 SER 78 - HD3 LYS 65 far 0 98 0 - 5.4-10.3 Violated in 4 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.5-3.7 3.8=66, 3.0/3621=19...(29) * HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.1-4.0 3.8=66, 3.0/3621=26...(29) HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 3.2-3.7 3.8=66, 3.0/3621=26...(29) HB3 LYS 65 + HD2 LYS 65 OK 79 100 80 99 2.1-4.2 3.8=66, 3.0/3621=19...(29) Violated in 0 structures by 0.00 A. Peak 3633 from cnoeabs.peaks (1.54, 1.44, 28.56 ppm; 3.27 A): 4 out of 4 assignments used, quality = 1.00: HB2 LYS 65 + HD2 LYS 65 OK 99 100 100 99 2.5-3.7 3.8=66, 3.0/3621=19...(29) HB2 LYS 65 + HD3 LYS 65 OK 99 100 100 99 2.1-4.0 3.8=66, 3.0/3621=26...(29) * HB3 LYS 65 + HD3 LYS 65 OK 99 100 100 99 3.2-3.7 3.8=66, 3.0/3621=26...(29) HB3 LYS 65 + HD2 LYS 65 OK 79 100 80 99 2.1-4.2 3.8=66, 3.0/3621=19...(29) Violated in 0 structures by 0.00 A. Peak 3634 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 * HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3635 from cnoeabs.peaks (0.98, 1.44, 28.56 ppm; 2.94 A): 4 out of 4 assignments used, quality = 1.00: HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-2.7 2.9=100 HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 * HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Reference assignment not found: HD2 LYS 65 - HD3 LYS 65 Peak 3637 from cnoeabs.peaks (1.44, 1.44, 28.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Peak 3638 from cnoeabs.peaks (2.56, 1.44, 28.56 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (2.70, 1.44, 28.56 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3642 from cnoeabs.peaks (1.54, 2.56, 41.75 ppm; 4.08 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 65 + HE2 LYS 65 OK 95 100 95 100 3.0-5.3 5.0=55, 3.0/3644=33...(24) HB3 LYS 65 + HE2 LYS 65 OK 95 100 95 100 3.4-5.4 5.0=55, 3.0/3644=33...(24) HD3 LYS 46 + HE3 LYS 46 OK 57 57 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3643 from cnoeabs.peaks (1.54, 2.56, 41.75 ppm; 4.08 A): 3 out of 3 assignments used, quality = 1.00: HB2 LYS 65 + HE2 LYS 65 OK 95 100 95 100 3.0-5.3 5.0=55, 3.0/3644=33...(24) * HB3 LYS 65 + HE2 LYS 65 OK 95 100 95 100 3.4-5.4 5.0=55, 3.0/3644=33...(24) HD3 LYS 46 + HE3 LYS 46 OK 57 57 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from cnoeabs.peaks (0.98, 2.56, 41.75 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=98, 3654/1.8=38...(21) * HG2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.0-4.0 3.8=98, 3655/1.8=38...(21) QD1 LEU 101 - HE3 LYS 46 far 0 68 0 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 3645 from cnoeabs.peaks (0.98, 2.56, 41.75 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=98, 3654/1.8=38...(21) HG2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.0-4.0 3.8=98, 3655/1.8=38...(21) QD1 LEU 101 - HE3 LYS 46 far 0 68 0 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (1.44, 2.56, 41.75 ppm; 3.15 A): 3 out of 11 assignments used, quality = 1.00: * HD2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 46 + HE3 LYS 46 OK 58 58 100 100 2.5-3.0 3.0=100 HB3 GLU 75 - HE2 LYS 65 far 0 99 0 - 5.5-11.1 HB3 LEU 101 - HE3 LYS 46 far 0 69 0 - 7.3-9.7 QB ALA 98 - HE3 LYS 46 far 0 51 0 - 7.8-9.4 HB3 GLU 75 - HE3 LYS 46 far 0 67 0 - 8.4-13.2 HB3 LEU 45 - HE3 LYS 46 far 0 67 0 - 8.5-9.8 QB ALA 98 - HE2 LYS 65 far 0 83 0 - 8.9-14.7 HB2 LEU 51 - HE3 LYS 46 far 0 45 0 - 9.5-12.0 HB2 LEU 51 - HE2 LYS 65 far 0 76 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3647 from cnoeabs.peaks (1.44, 2.56, 41.75 ppm; 3.15 A): 3 out of 11 assignments used, quality = 1.00: HD2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 46 + HE3 LYS 46 OK 58 58 100 100 2.5-3.0 3.0=100 HB3 GLU 75 - HE2 LYS 65 far 0 99 0 - 5.5-11.1 HB3 LEU 101 - HE3 LYS 46 far 0 69 0 - 7.3-9.7 QB ALA 98 - HE3 LYS 46 far 0 51 0 - 7.8-9.4 HB3 GLU 75 - HE3 LYS 46 far 0 67 0 - 8.4-13.2 HB3 LEU 45 - HE3 LYS 46 far 0 67 0 - 8.5-9.8 QB ALA 98 - HE2 LYS 65 far 0 83 0 - 8.9-14.7 HB2 LEU 51 - HE3 LYS 46 far 0 45 0 - 9.5-12.0 HB2 LEU 51 - HE2 LYS 65 far 0 76 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (2.56, 2.56, 41.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 65 + HE2 LYS 65 OK 100 100 - 100 HE3 LYS 46 + HE3 LYS 46 OK 44 44 - 100 Peak 3649 from cnoeabs.peaks (2.70, 2.56, 41.75 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 99 - HE3 LYS 46 far 0 47 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3652 from cnoeabs.peaks (1.54, 2.70, 41.75 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.99: HB3 LYS 65 + HE3 LYS 65 OK 95 100 95 100 3.1-5.5 5.0=77, 3.0/3654=40...(24) * HB2 LYS 65 + HE3 LYS 65 OK 90 100 90 100 2.0-5.5 5.0=77, 3.0/3654=40...(24) Violated in 0 structures by 0.00 A. Peak 3653 from cnoeabs.peaks (1.54, 2.70, 41.75 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LYS 65 + HE3 LYS 65 OK 95 100 95 100 3.1-5.5 5.0=77, 3.0/3654=40...(24) HB2 LYS 65 + HE3 LYS 65 OK 90 100 90 100 2.0-5.5 5.0=77, 3.0/3654=40...(24) Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (0.98, 2.70, 41.75 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=93, 3644/1.8=36...(21) * HG2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.4-3.8 3.8=93, 3645/1.8=36...(21) Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (0.98, 2.70, 41.75 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-4.1 3.8=93, 3644/1.8=36...(21) HG2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.4-3.8 3.8=93, 3645/1.8=36...(21) Violated in 0 structures by 0.00 A. Peak 3656 from cnoeabs.peaks (1.44, 2.70, 41.75 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 75 - HE3 LYS 65 far 0 99 0 - 6.4-11.1 QB ALA 98 - HE3 LYS 65 far 0 83 0 - 8.7-15.3 HB2 LEU 51 - HE3 LYS 65 far 0 76 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (1.44, 2.70, 41.75 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 75 - HE3 LYS 65 far 0 99 0 - 6.4-11.1 QB ALA 98 - HE3 LYS 65 far 0 83 0 - 8.7-15.3 HB2 LEU 51 - HE3 LYS 65 far 0 76 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 3658 from cnoeabs.peaks (2.56, 2.70, 41.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3659 from cnoeabs.peaks (2.70, 2.70, 41.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 65 + HE3 LYS 65 OK 100 100 - 100 Peak 3660 from cnoeabs.peaks (7.96, 4.21, 59.63 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + HA VAL 66 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3661 from cnoeabs.peaks (4.21, 4.21, 59.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + HA VAL 66 OK 100 100 - 100 Peak 3662 from cnoeabs.peaks (1.75, 4.21, 59.63 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 66 + HA VAL 66 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 GLU 75 - HA VAL 66 far 0 63 0 - 7.2-9.7 HB2 ARG 53 - HA VAL 66 far 0 99 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3663 from cnoeabs.peaks (0.70, 4.21, 59.63 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 66 + HA VAL 66 OK 100 100 100 100 2.8-3.2 3.2=100 HG3 GLU 75 - HA VAL 66 far 0 99 0 - 7.6-9.6 QD2 LEU 54 - HA VAL 66 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3664 from cnoeabs.peaks (0.77, 4.21, 59.63 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + HA VAL 66 OK 100 100 100 100 1.9-2.6 3.2=100 QG2 ILE 63 + HA VAL 66 OK 40 96 50 83 3.2-4.9 7138/3.0=47, 7123/3.0=34...(12) Violated in 0 structures by 0.00 A. Peak 3665 from cnoeabs.peaks (7.96, 1.75, 35.64 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + HB VAL 66 OK 100 100 100 100 2.5-3.6 1091=100, 1092/2.1=76...(5) Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (4.21, 1.75, 35.64 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 66 + HB VAL 66 OK 100 100 100 100 2.3-2.9 3.0=100 HA CYS 52 - HB VAL 66 far 0 99 0 - 4.9-7.3 HA PRO 68 - HB VAL 66 far 0 63 0 - 5.3-7.0 HA VAL 26 - HB VAL 66 far 0 99 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (1.75, 1.75, 35.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 66 + HB VAL 66 OK 100 100 - 100 Peak 3668 from cnoeabs.peaks (0.70, 1.75, 35.64 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + HB VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 54 - HB VAL 66 far 0 97 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (0.77, 1.75, 35.64 ppm; 3.08 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + HB VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 63 + HB VAL 66 OK 76 96 100 80 2.6-3.8 7138=53, 7123/1091=24...(7) Violated in 0 structures by 0.00 A. Peak 3670 from cnoeabs.peaks (7.96, 0.70, 19.30 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.5-3.5 1092=100, 1091/2.1=66...(6) Violated in 4 structures by 0.01 A. Peak 3671 from cnoeabs.peaks (4.21, 0.70, 19.30 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.8-3.2 3.2=100 HA PRO 68 + QG1 VAL 66 OK 59 63 100 94 3.0-3.8 2.3/7181=40, 7223=33...(11) HA CYS 52 - QG1 VAL 66 far 0 99 0 - 4.8-6.7 HA VAL 26 - QG1 VAL 66 far 0 99 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 3672 from cnoeabs.peaks (1.75, 0.70, 19.30 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 53 - QG1 VAL 66 far 0 99 0 - 5.0-6.6 HB2 GLU 75 - QG1 VAL 66 far 0 63 0 - 6.8-9.2 HG2 ARG 71 - QG1 VAL 66 far 0 100 0 - 8.8-11.9 HG3 ARG 71 - QG1 VAL 66 far 0 98 0 - 9.6-11.4 HB3 LYS 46 - QG1 VAL 66 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3673 from cnoeabs.peaks (0.70, 0.70, 19.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 66 + QG1 VAL 66 OK 100 100 - 100 Peak 3674 from cnoeabs.peaks (0.77, 0.70, 19.30 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 63 - QG1 VAL 66 far 0 96 0 - 3.7-4.5 QD1 LEU 84 - QG1 VAL 66 far 0 71 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3675 from cnoeabs.peaks (7.96, 0.77, 21.33 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 66 + QG2 VAL 66 OK 99 100 100 99 1.9-3.9 1092/2.1=74, 1091/2.1=73...(8) HE ARG 85 - QG2 VAL 66 far 0 83 0 - 9.6-12.7 Violated in 19 structures by 0.20 A. Peak 3676 from cnoeabs.peaks (4.21, 0.77, 21.33 ppm; 3.21 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 66 + QG2 VAL 66 OK 100 100 100 100 1.9-2.6 3.2=100 HA CYS 52 + QG2 VAL 66 OK 37 99 40 94 3.8-4.8 3.0/7191=43, 3.0/7189=37...(14) HA PRO 68 - QG2 VAL 66 far 0 63 0 - 4.9-5.8 HA VAL 26 - QG2 VAL 66 far 0 99 0 - 7.2-10.1 HA3 GLY 61 - QG2 VAL 66 far 0 81 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3677 from cnoeabs.peaks (1.75, 0.77, 21.33 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 53 - QG2 VAL 66 far 0 99 0 - 4.7-7.7 HB2 GLU 75 - QG2 VAL 66 far 0 63 0 - 6.9-10.2 HB3 LYS 46 - QG2 VAL 66 far 0 100 0 - 9.8-12.2 HG2 ARG 71 - QG2 VAL 66 far 0 100 0 - 9.9-13.5 HB2 LEU 45 - QG2 VAL 66 far 0 99 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3678 from cnoeabs.peaks (0.70, 0.77, 21.33 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 GLU 75 - QG2 VAL 66 far 0 99 0 - 7.6-10.0 QD2 LEU 54 - QG2 VAL 66 far 0 97 0 - 7.8-8.6 QD1 LEU 77 - QG2 VAL 66 far 0 99 0 - 8.5-11.4 QD1 LEU 114 - QG2 VAL 66 far 0 63 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3679 from cnoeabs.peaks (0.77, 0.77, 21.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 66 + QG2 VAL 66 OK 100 100 - 100 Peak 3680 from cnoeabs.peaks (9.60, 4.82, 55.33 ppm; 5.98 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + HA TYR 67 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3681 from cnoeabs.peaks (4.82, 4.82, 55.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TYR 67 + HA TYR 67 OK 100 100 - 100 HA PHE 96 + HA PHE 96 OK 62 62 - 100 Peak 3682 from cnoeabs.peaks (2.84, 4.82, 55.33 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: HB3 TYR 67 + HA TYR 67 OK 100 100 100 100 2.3-2.6 3.0=100 * HB2 TYR 67 + HA TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASN 79 - HA TYR 67 far 0 100 0 - 6.5-7.3 HG CYS 52 - HA TYR 67 far 0 95 0 - 6.7-10.4 HB2 ASN 99 - HA PHE 96 far 0 71 0 - 8.3-8.8 HB2 CYS 76 - HA TYR 67 far 0 83 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3683 from cnoeabs.peaks (2.84, 4.82, 55.33 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TYR 67 + HA TYR 67 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 TYR 67 + HA TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASN 79 - HA TYR 67 far 0 100 0 - 6.5-7.3 HG CYS 52 - HA TYR 67 far 0 95 0 - 6.7-10.4 HB2 ASN 99 - HA PHE 96 far 0 71 0 - 8.3-8.8 HB2 CYS 76 - HA TYR 67 far 0 83 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3685 from cnoeabs.peaks (7.20, 4.82, 55.33 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 67 + HA TYR 67 OK 100 100 100 100 1.9-3.1 3.7=100 H LYS 65 - HA TYR 67 far 0 97 0 - 7.0-8.7 HE ARG 81 - HA PHE 96 far 0 51 0 - 7.4-14.4 QD PHE 107 - HA PHE 96 far 0 60 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (9.60, 2.84, 37.85 ppm; 4.44 A): 3 out of 3 assignments used, quality = 1.00: * H TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.4-3.4 3.8=100 H TYR 67 + HB3 TYR 67 OK 100 100 100 100 3.6-4.0 3.8=100 H TYR 67 + HB2 ASN 79 OK 89 100 95 94 3.8-6.2 7207/3.5=63, 7206/3.5=55...(7) Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (4.82, 2.84, 37.85 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.3-2.6 3.0=100 * HA TYR 67 + HB2 TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 67 - HB2 ASN 79 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3688 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 * HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Peak 3689 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Reference assignment not found: HB3 TYR 67 - HB2 TYR 67 Peak 3691 from cnoeabs.peaks (7.20, 2.84, 37.85 ppm; 3.66 A): 2 out of 9 assignments used, quality = 1.00: * QD TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.3-2.5 2.6=100 QD TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 QD TYR 67 - HB2 ASN 79 far 0 100 0 - 4.7-6.3 H LYS 65 - HB2 TYR 67 far 0 97 0 - 6.9-9.8 H LYS 65 - HB2 ASN 79 far 0 96 0 - 7.3-8.6 H LYS 65 - HB3 TYR 67 far 0 97 0 - 7.9-10.1 QD TYR 102 - HB2 ASN 79 far 0 82 0 - 8.5-9.7 HE ARG 81 - HB2 ASN 79 far 0 79 0 - 9.0-12.5 QD TYR 102 - HB2 TYR 67 far 0 83 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3692 from cnoeabs.peaks (9.60, 2.84, 37.85 ppm; 4.44 A): 3 out of 3 assignments used, quality = 1.00: H TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.4-3.4 3.8=100 * H TYR 67 + HB3 TYR 67 OK 100 100 100 100 3.6-4.0 3.8=100 H TYR 67 + HB2 ASN 79 OK 89 100 95 94 3.8-6.2 7207/3.5=63, 7206/3.5=55...(7) Violated in 0 structures by 0.00 A. Peak 3693 from cnoeabs.peaks (4.82, 2.84, 37.85 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.3-2.6 3.0=100 HA TYR 67 + HB2 TYR 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 67 - HB2 ASN 79 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3694 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Reference assignment not found: HB2 TYR 67 - HB3 TYR 67 Peak 3695 from cnoeabs.peaks (2.84, 2.84, 37.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 TYR 67 + HB3 TYR 67 OK 100 100 - 100 HB2 TYR 67 + HB2 TYR 67 OK 100 100 - 100 HB2 ASN 79 + HB2 ASN 79 OK 99 99 - 100 Peak 3697 from cnoeabs.peaks (7.20, 2.84, 37.85 ppm; 3.66 A): 2 out of 9 assignments used, quality = 1.00: QD TYR 67 + HB2 TYR 67 OK 100 100 100 100 2.3-2.5 2.6=100 * QD TYR 67 + HB3 TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 QD TYR 67 - HB2 ASN 79 far 0 100 0 - 4.7-6.3 H LYS 65 - HB2 TYR 67 far 0 97 0 - 6.9-9.8 H LYS 65 - HB2 ASN 79 far 0 96 0 - 7.3-8.6 H LYS 65 - HB3 TYR 67 far 0 97 0 - 7.9-10.1 QD TYR 102 - HB2 ASN 79 far 0 82 0 - 8.5-9.7 HE ARG 81 - HB2 ASN 79 far 0 79 0 - 9.0-12.5 QD TYR 102 - HB2 TYR 67 far 0 83 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3700 from cnoeabs.peaks (2.84, 6.79, 117.82 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.99: * HB2 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.4 4.5=100 HB3 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.5 4.5=100 HB2 ASN 79 - QE TYR 67 far 0 87 0 - 6.3-7.2 HG CYS 52 - QE TYR 67 far 0 79 0 - 6.7-10.2 HB2 CYS 76 - QE TYR 67 far 0 67 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (2.84, 6.79, 117.82 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.99: HB2 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.4 4.5=100 * HB3 TYR 67 + QE TYR 67 OK 88 88 100 100 4.4-4.5 4.5=100 HB2 ASN 79 - QE TYR 67 far 0 87 0 - 6.3-7.2 HG CYS 52 - QE TYR 67 far 0 79 0 - 6.7-10.2 HB2 CYS 76 - QE TYR 67 far 0 67 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 3702 from cnoeabs.peaks (6.79, 6.79, 117.82 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * QE TYR 67 + QE TYR 67 OK 88 88 - 100 Peak 3703 from cnoeabs.peaks (7.20, 6.79, 117.82 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.88: * QD TYR 67 + QE TYR 67 OK 88 88 100 100 2.2-2.2 2.2=100 H LYS 65 - QE TYR 67 far 0 82 0 - 5.2-7.3 HE ARG 81 - QE TYR 67 far 0 65 0 - 7.2-11.8 QD TYR 102 - QE TYR 67 far 0 67 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3704 from cnoeabs.peaks (9.60, 7.20, 133.87 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + QD TYR 67 OK 100 100 100 100 2.4-3.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 3705 from cnoeabs.peaks (4.82, 7.20, 133.87 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 67 + QD TYR 67 OK 100 100 100 100 1.9-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 3706 from cnoeabs.peaks (2.84, 7.20, 133.87 ppm; 4.32 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.5 2.6=100 HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 - QD TYR 67 far 15 99 15 - 4.7-6.3 HG CYS 52 - QD TYR 67 far 0 93 0 - 5.9-9.3 HB2 CYS 76 - QD TYR 67 far 0 81 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 3707 from cnoeabs.peaks (2.84, 7.20, 133.87 ppm; 4.32 A): 2 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.5 2.6=100 * HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 - QD TYR 67 far 15 99 15 - 4.7-6.3 HG CYS 52 - QD TYR 67 far 0 93 0 - 5.9-9.3 HB2 CYS 76 - QD TYR 67 far 0 81 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 3708 from cnoeabs.peaks (6.79, 7.20, 133.87 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 67 + QD TYR 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 3709 from cnoeabs.peaks (7.20, 7.20, 133.87 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 67 + QD TYR 67 OK 99 99 - 100 Peak 3710 from cnoeabs.peaks (4.18, 3.91, 51.16 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 68 + HD2 PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 66 - HD3 PRO 68 poor 13 63 20 - 4.7-5.5 HA VAL 66 - HD2 PRO 68 far 0 63 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 3711 from cnoeabs.peaks (2.23, 3.91, 51.16 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 70 - HD2 PRO 68 far 0 97 0 - 6.4-8.2 HB2 PRO 70 - HD3 PRO 68 far 0 97 0 - 7.2-9.0 HG3 GLU 64 - HD3 PRO 68 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3712 from cnoeabs.peaks (1.98, 3.91, 51.16 ppm; 3.13 A): 3 out of 5 assignments used, quality = 1.00: HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 ! HB3 PRO 68 - HD2 PRO 68 far 0 100 0 - 4.0-4.0 HB2 ARG 71 - HD2 PRO 68 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (1.98, 3.91, 51.16 ppm; 3.13 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 68 - HD2 PRO 68 far 0 100 0 - 4.0-4.0 HB2 ARG 71 - HD2 PRO 68 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (1.87, 3.91, 51.16 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3715 from cnoeabs.peaks (3.91, 3.91, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 Peak 3716 from cnoeabs.peaks (3.92, 3.91, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 Reference assignment not found: HD3 PRO 68 - HD2 PRO 68 Peak 3717 from cnoeabs.peaks (4.18, 3.92, 51.16 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 68 + HD2 PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HA VAL 66 - HD3 PRO 68 poor 13 63 20 - 4.7-5.5 HA VAL 66 - HD2 PRO 68 far 0 63 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (2.23, 3.92, 51.16 ppm; 3.78 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 70 - HD2 PRO 68 far 0 97 0 - 6.4-8.2 HB2 PRO 70 - HD3 PRO 68 far 0 97 0 - 7.2-9.0 HG3 GLU 64 - HD3 PRO 68 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (1.98, 3.92, 51.16 ppm; 3.13 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 68 - HD2 PRO 68 far 0 100 0 - 4.0-4.0 HB2 ARG 71 - HD2 PRO 68 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3720 from cnoeabs.peaks (1.98, 3.92, 51.16 ppm; 3.13 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 68 - HD2 PRO 68 far 0 100 0 - 4.0-4.0 HB2 ARG 71 - HD2 PRO 68 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3721 from cnoeabs.peaks (1.87, 3.92, 51.16 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HD3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 68 + HD2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (3.91, 3.92, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 Reference assignment not found: HD2 PRO 68 - HD3 PRO 68 Peak 3723 from cnoeabs.peaks (3.92, 3.92, 51.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 68 + HD3 PRO 68 OK 100 100 - 100 HD2 PRO 68 + HD2 PRO 68 OK 100 100 - 100 Peak 3724 from cnoeabs.peaks (4.18, 4.18, 63.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 68 + HA PRO 68 OK 100 100 - 100 Peak 3725 from cnoeabs.peaks (2.23, 4.18, 63.94 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 68 + HA PRO 68 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 70 - HA PRO 68 far 0 97 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 3726 from cnoeabs.peaks (1.98, 4.18, 63.94 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 68 + HA PRO 68 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 68 + HA PRO 68 OK 89 100 100 89 3.9-4.0 3.8=59, 1.8/3752=38...(5) Violated in 0 structures by 0.00 A. Peak 3727 from cnoeabs.peaks (1.98, 4.18, 63.94 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 68 + HA PRO 68 OK 100 100 100 100 2.7-2.7 2.3=100 * HG2 PRO 68 + HA PRO 68 OK 89 100 100 89 3.9-4.0 3.8=59, 1.8/3752=38...(5) Violated in 0 structures by 0.00 A. Peak 3728 from cnoeabs.peaks (1.87, 4.18, 63.94 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HA PRO 68 OK 100 100 100 100 3.9-4.0 3.8=100 HB VAL 50 - HA PRO 68 far 0 92 0 - 8.5-9.9 Violated in 1 structures by 0.01 A. Peak 3729 from cnoeabs.peaks (3.91, 4.18, 63.94 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 68 + HA PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 68 + HA PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 ASN 79 - HA PRO 68 far 0 60 0 - 6.7-8.5 HA ARG 53 - HA PRO 68 far 0 71 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3730 from cnoeabs.peaks (3.92, 4.18, 63.94 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 68 + HA PRO 68 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 68 + HA PRO 68 OK 100 100 100 100 4.1-4.1 3.6=100 HA ARG 53 - HA PRO 68 far 0 65 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3731 from cnoeabs.peaks (4.18, 2.23, 32.13 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-2.3 2.3=100 HA VAL 66 - HB2 PRO 68 far 0 63 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 3732 from cnoeabs.peaks (2.23, 2.23, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 68 + HB2 PRO 68 OK 100 100 - 100 Peak 3733 from cnoeabs.peaks (1.98, 2.23, 32.13 ppm; 2.50 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (1.98, 2.23, 32.13 ppm; 2.50 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3735 from cnoeabs.peaks (1.87, 2.23, 32.13 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 50 - HB2 PRO 68 far 0 92 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3736 from cnoeabs.peaks (3.91, 2.23, 32.13 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 53 - HB2 PRO 68 far 0 71 0 - 8.1-10.2 HB3 ASN 79 - HB2 PRO 68 far 0 60 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (3.92, 2.23, 32.13 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 68 + HB2 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HA ARG 53 - HB2 PRO 68 far 0 65 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (4.18, 1.98, 32.13 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 68 + HB3 PRO 68 OK 100 100 100 100 2.7-2.7 2.3=100 HA VAL 66 - HB3 PRO 68 far 0 63 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 3739 from cnoeabs.peaks (2.23, 1.98, 32.13 ppm; 2.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 68 + HB3 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 70 - HB3 PRO 68 far 0 97 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3740 from cnoeabs.peaks (1.98, 1.98, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 68 + HB3 PRO 68 OK 100 100 - 100 Peak 3741 from cnoeabs.peaks (1.98, 1.98, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 PRO 68 + HB3 PRO 68 OK 100 100 - 100 Reference assignment not found: HG2 PRO 68 - HB3 PRO 68 Peak 3742 from cnoeabs.peaks (1.87, 1.98, 32.13 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 68 + HB3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3743 from cnoeabs.peaks (3.91, 1.98, 32.13 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 68 + HB3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 68 + HB3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 ASN 79 - HB3 PRO 68 far 0 60 0 - 9.4-11.0 HA ARG 53 - HB3 PRO 68 far 0 71 0 - 9.8-11.7 Violated in 20 structures by 0.00 A. Peak 3744 from cnoeabs.peaks (3.92, 1.98, 32.13 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 68 + HB3 PRO 68 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 68 + HB3 PRO 68 OK 100 100 100 100 4.0-4.0 3.0=100 HA ARG 53 - HB3 PRO 68 far 0 65 0 - 9.8-11.7 Violated in 20 structures by 0.00 A. Peak 3745 from cnoeabs.peaks (4.18, 1.98, 27.06 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 68 + HG2 PRO 68 OK 100 100 100 100 3.9-4.0 3.8=100 HA3 GLY 61 - HG2 PRO 60 far 9 91 10 - 4.3-5.0 HA GLU 56 - HG2 PRO 60 far 0 76 0 - 5.8-6.5 HA VAL 66 - HG2 PRO 68 far 0 63 0 - 6.9-7.8 HA SER 13 - HG LEU 114 far 0 35 0 - 8.5-9.7 HA LEU 126 - HG2 PRO 60 far 0 68 0 - 9.6-14.9 Violated in 19 structures by 0.02 A. Peak 3746 from cnoeabs.peaks (2.23, 1.98, 27.06 ppm; 3.16 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 117 - HG LEU 114 far 0 71 0 - 5.5-6.2 HG2 GLU 56 - HG2 PRO 60 far 0 86 0 - 5.9-7.7 HG3 GLU 38 - HG LEU 114 far 0 68 0 - 7.9-11.4 HG2 GLU 38 - HG LEU 114 far 0 69 0 - 8.0-9.8 HB2 PRO 70 - HG2 PRO 68 far 0 97 0 - 8.2-10.0 HG2 GLU 94 - HG LEU 114 far 0 69 0 - 9.2-13.2 HB3 PRO 37 - HG LEU 114 far 0 53 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3747 from cnoeabs.peaks (1.98, 1.98, 27.06 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 68 + HG2 PRO 68 OK 100 100 - 100 HG2 PRO 60 + HG2 PRO 60 OK 88 88 - 100 HG LEU 114 + HG LEU 114 OK 70 70 - 100 Reference assignment not found: HB3 PRO 68 - HG2 PRO 68 Peak 3748 from cnoeabs.peaks (1.98, 1.98, 27.06 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 68 + HG2 PRO 68 OK 100 100 - 100 HG2 PRO 60 + HG2 PRO 60 OK 84 84 - 100 HG LEU 114 + HG LEU 114 OK 71 71 - 100 Peak 3749 from cnoeabs.peaks (1.87, 1.98, 27.06 ppm; 2.52 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 68 + HG2 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 58 - HG2 PRO 60 far 0 93 0 - 7.5-8.1 HB3 LYS 109 - HG LEU 114 far 0 70 0 - 8.3-8.6 HG LEU 55 - HG2 PRO 60 far 0 83 0 - 8.3-9.3 HB VAL 50 - HG LEU 114 far 0 59 0 - 9.0-10.0 HG LEU 84 - HG LEU 114 far 0 55 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3750 from cnoeabs.peaks (3.91, 1.98, 27.06 ppm; 3.21 A): 2 out of 11 assignments used, quality = 1.00: * HD2 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 SER 112 - HG LEU 114 far 0 52 0 - 6.5-7.6 HB3 SER 112 - HG LEU 114 far 0 48 0 - 6.6-7.4 HB THR 62 - HG2 PRO 60 far 0 93 0 - 7.2-7.7 HA3 GLY 2 - HG2 PRO 60 far 0 89 0 - 7.8-38.7 HA2 GLY 2 - HG2 PRO 60 far 0 89 0 - 7.8-37.0 HA ARG 53 - HG2 PRO 68 far 0 71 0 - 9.6-11.9 HA ARG 53 - HG2 PRO 60 far 0 61 0 - 9.6-10.6 HB3 ASN 79 - HG2 PRO 68 far 0 60 0 - 10.0-11.1 HB THR 95 - HG LEU 114 far 0 46 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3751 from cnoeabs.peaks (3.92, 1.98, 27.06 ppm; 3.21 A): 2 out of 10 assignments used, quality = 1.00: * HD3 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 68 + HG2 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 SER 112 - HG LEU 114 far 0 48 0 - 6.5-7.6 HB3 SER 112 - HG LEU 114 far 0 44 0 - 6.6-7.4 HB THR 62 - HG2 PRO 60 far 0 93 0 - 7.2-7.7 HA3 GLY 2 - HG2 PRO 60 far 0 87 0 - 7.8-38.7 HA2 GLY 2 - HG2 PRO 60 far 0 87 0 - 7.8-37.0 HA ARG 53 - HG2 PRO 68 far 0 65 0 - 9.6-11.9 HA ARG 53 - HG2 PRO 60 far 0 56 0 - 9.6-10.6 HB THR 95 - HG LEU 114 far 0 43 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (4.18, 1.87, 27.06 ppm; 3.52 A): 2 out of 5 assignments used, quality = 0.99: * HA PRO 68 + HG3 PRO 68 OK 97 100 100 97 3.9-4.0 3.8=76, 320/324=50...(6) HA GLU 56 + HG LEU 55 OK 62 75 100 82 3.1-3.5 2.9/254=41, 6908/2.1=23...(9) HA VAL 66 - HG3 PRO 68 far 0 63 0 - 7.3-8.2 HA3 GLY 61 - HG LEU 55 far 0 90 0 - 8.1-8.9 HA VAL 66 - HG LEU 55 far 0 53 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3753 from cnoeabs.peaks (2.23, 1.87, 27.06 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLU 56 + HG LEU 55 OK 35 85 85 48 3.2-4.7 1035/254=24, 4.0/3752=13...(5) HB2 PRO 70 - HG3 PRO 68 far 0 97 0 - 7.4-9.5 HB3 LEU 117 - HG LEU 55 far 0 92 0 - 8.3-9.3 HG3 GLU 64 - HG LEU 55 far 0 92 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 3754 from cnoeabs.peaks (1.98, 1.87, 27.06 ppm; 2.43 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 + HG LEU 55 OK 58 75 100 78 2.4-2.5 3.0=54, 1026/1028=14...(9) HG2 PRO 60 - HG LEU 55 far 0 87 0 - 8.3-9.3 HB2 ARG 71 - HG3 PRO 68 far 0 98 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3755 from cnoeabs.peaks (1.98, 1.87, 27.06 ppm; 2.43 A): 3 out of 5 assignments used, quality = 1.00: * HG2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LEU 55 + HG LEU 55 OK 53 69 100 77 2.4-2.5 3.0=54, 4.0/1028=14...(9) HG2 PRO 60 - HG LEU 55 far 0 83 0 - 8.3-9.3 HB2 ARG 71 - HG3 PRO 68 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (1.87, 1.87, 27.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 68 + HG3 PRO 68 OK 100 100 - 100 HG LEU 55 + HG LEU 55 OK 82 82 - 100 Peak 3757 from cnoeabs.peaks (3.91, 1.87, 27.06 ppm; 3.12 A): 3 out of 6 assignments used, quality = 1.00: * HD2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HB THR 62 + HG LEU 55 OK 56 92 75 82 3.4-4.3 2.1/7114=38, 7106=28...(9) HA ARG 53 - HG LEU 55 far 0 60 0 - 6.0-6.5 HA ARG 85 - HG LEU 55 far 0 73 0 - 9.2-10.6 HB3 ASN 79 - HG3 PRO 68 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3758 from cnoeabs.peaks (3.92, 1.87, 27.06 ppm; 3.12 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 68 + HG3 PRO 68 OK 100 100 100 100 2.3-2.7 2.3=100 HB THR 62 + HG LEU 55 OK 56 92 75 82 3.4-4.3 2.1/7114=38, 7106=28...(9) HA ARG 53 - HG LEU 55 far 0 55 0 - 6.0-6.5 HA ARG 85 - HG LEU 55 far 0 77 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3759 from cnoeabs.peaks (8.26, 4.58, 53.03 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 69 + HA GLU 69 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 49 + HA ASP 47 OK 64 91 100 70 4.1-4.4 1457/3.6=44, 6894/3.0=33 H VAL 49 - HA GLU 69 far 0 97 0 - 7.1-8.5 H GLU 69 - HA ASP 47 far 0 97 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (4.58, 4.58, 53.03 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HA GLU 69 OK 100 100 - 100 HA ASP 47 + HA ASP 47 OK 97 97 - 100 Peak 3761 from cnoeabs.peaks (1.83, 4.58, 53.03 ppm; 3.87 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 69 + HA GLU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 73 - HA ASP 47 far 0 96 0 - 7.5-11.3 HG3 GLU 73 - HA ASP 47 far 0 95 0 - 7.5-11.8 HG2 GLU 75 - HA GLU 69 far 0 83 0 - 8.7-9.9 HG2 GLU 75 - HA ASP 47 far 0 76 0 - 9.3-10.9 HB2 GLU 69 - HA ASP 47 far 0 97 0 - 9.5-11.8 HG3 ARG 53 - HA ASP 47 far 0 95 0 - 9.8-12.5 HG3 ARG 53 - HA GLU 69 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3762 from cnoeabs.peaks (1.94, 4.58, 53.03 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 69 + HA GLU 69 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 80 - HA ASP 47 far 0 74 0 - 7.7-9.6 HG LEU 45 - HA ASP 47 far 0 57 0 - 8.6-9.1 HB3 GLU 69 - HA ASP 47 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (2.15, 4.58, 53.03 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 69 + HA GLU 69 OK 100 100 100 100 2.2-3.6 3778=100, 1.8/3784=83...(15) HG12 ILE 80 - HA ASP 47 far 0 87 0 - 5.4-7.2 HG2 GLU 69 - HA ASP 47 far 0 97 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (2.09, 4.58, 53.03 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 69 + HA GLU 69 OK 100 100 100 100 3.1-3.6 3784=100, 1.8/3778=83...(12) HB3 PRO 70 - HA GLU 69 far 0 95 0 - 5.2-5.6 HB3 PRO 70 - HA ASP 47 far 0 89 0 - 5.5-6.8 HB2 LEU 101 - HA ASP 47 far 0 93 0 - 9.4-10.6 HG3 GLU 69 - HA ASP 47 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3765 from cnoeabs.peaks (8.26, 1.83, 30.00 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB2 GLU 69 OK 100 100 100 100 2.4-3.6 3.6=100 H VAL 49 - HB2 GLU 69 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3766 from cnoeabs.peaks (4.58, 1.83, 30.00 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 69 + HB2 GLU 69 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASN 99 - HB3 GLN 105 far 0 66 0 - 5.5-6.3 HA ASP 47 - HB2 GLU 69 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3767 from cnoeabs.peaks (1.83, 1.83, 30.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 69 + HB2 GLU 69 OK 100 100 - 100 HB3 GLN 105 + HB3 GLN 105 OK 80 80 - 100 Peak 3768 from cnoeabs.peaks (1.94, 1.83, 30.00 ppm; 2.55 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 69 + HB2 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 109 - HB3 GLN 105 far 0 90 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 3769 from cnoeabs.peaks (2.15, 1.83, 30.00 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HB2 GLU 69 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3770 from cnoeabs.peaks (2.09, 1.83, 30.00 ppm; 2.68 A): 2 out of 4 assignments used, quality = 0.99: * HG3 GLU 69 + HB2 GLU 69 OK 96 100 100 96 2.3-3.0 3.0=72, ~3780=32...(12) HB2 GLN 105 + HB3 GLN 105 OK 82 82 100 100 1.8-1.8 1.8=100 HB3 PRO 70 - HB2 GLU 69 far 0 95 0 - 6.6-7.4 HB2 LEU 101 - HB3 GLN 105 far 0 88 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3771 from cnoeabs.peaks (8.26, 1.94, 30.00 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.4-3.6 3.6=100 H VAL 49 - HB3 GLU 69 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3772 from cnoeabs.peaks (4.58, 1.94, 30.00 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 47 - HB3 GLU 69 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (1.83, 1.94, 30.00 ppm; 2.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 69 + HB3 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HB3 GLU 69 far 0 83 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3774 from cnoeabs.peaks (1.94, 1.94, 30.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 69 + HB3 GLU 69 OK 100 100 - 100 Peak 3775 from cnoeabs.peaks (2.15, 1.94, 30.00 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3776 from cnoeabs.peaks (2.09, 1.94, 30.00 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 69 + HB3 GLU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 70 - HB3 GLU 69 far 0 95 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3777 from cnoeabs.peaks (8.26, 2.15, 36.01 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG2 GLU 69 OK 100 100 100 100 1.9-4.5 1104=99, 1105/1.8=82...(9) H VAL 49 - HG2 GLU 69 far 0 97 0 - 8.6-10.6 Violated in 19 structures by 0.23 A. Peak 3778 from cnoeabs.peaks (4.58, 2.15, 36.01 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HG2 GLU 69 OK 100 100 100 100 2.2-3.6 3763=77, 3784/1.8=73...(15) HA ASP 47 - HG2 GLU 69 far 0 100 0 - 8.6-11.4 Violated in 1 structures by 0.00 A. Peak 3779 from cnoeabs.peaks (1.83, 2.15, 36.01 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 69 + HG2 GLU 69 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 75 - HG2 GLU 69 far 0 83 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 3780 from cnoeabs.peaks (1.94, 2.15, 36.01 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLU 69 + HG2 GLU 69 OK 99 100 100 99 2.5-3.0 3.0=87, 3.0/3778=35...(13) Violated in 11 structures by 0.07 A. Peak 3781 from cnoeabs.peaks (2.15, 2.15, 36.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HG2 GLU 69 OK 100 100 - 100 Peak 3782 from cnoeabs.peaks (2.09, 2.15, 36.01 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 69 + HG2 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 70 - HG2 GLU 69 far 0 95 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (8.26, 2.09, 36.01 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG3 GLU 69 OK 100 100 100 100 2.7-4.3 1105=100, 3777/1.8=80...(9) H VAL 49 - HG3 GLU 69 far 0 97 0 - 9.1-11.5 Violated in 1 structures by 0.01 A. Peak 3784 from cnoeabs.peaks (4.58, 2.09, 36.01 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 69 + HG3 GLU 69 OK 100 100 100 100 3.1-3.6 3764=74, 3778/1.8=72...(12) HA ASP 47 - HG3 GLU 69 far 0 100 0 - 9.9-12.3 Violated in 1 structures by 0.00 A. Peak 3785 from cnoeabs.peaks (1.83, 2.09, 36.01 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 69 + HG3 GLU 69 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 63 + HB ILE 63 OK 43 43 100 100 2.4-2.5 3.0=100 HG3 ARG 53 - HB ILE 63 far 0 48 0 - 6.4-9.4 HG13 ILE 63 - HG2 GLU 64 far 0 76 0 - 6.9-9.8 HG2 GLU 75 - HG3 GLU 69 far 0 83 0 - 8.9-12.4 HB3 ARG 57 - HB ILE 63 far 0 34 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3786 from cnoeabs.peaks (1.94, 2.09, 36.01 ppm; 2.77 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLU 69 + HG3 GLU 69 OK 99 100 100 99 2.3-3.0 3.0=80, 3780/1.8=63...(12) HB2 GLU 64 + HG2 GLU 64 OK 80 83 100 96 2.3-3.0 3.0=81, 3.0/3544=27...(14) HB3 GLU 64 + HG2 GLU 64 OK 78 81 100 97 2.2-3.0 3.0=81, 3.0/3544=27...(14) HB2 ARG 85 - HG2 GLU 64 far 0 84 0 - 5.1-12.8 HB3 ARG 85 - HG2 GLU 64 far 0 84 0 - 5.2-11.4 HB3 GLU 64 - HB ILE 63 far 0 47 0 - 6.1-7.2 HB2 GLU 64 - HB ILE 63 far 0 48 0 - 6.1-6.8 HB2 ARG 85 - HB ILE 63 far 0 49 0 - 8.7-11.9 HB3 ARG 85 - HB ILE 63 far 0 49 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3787 from cnoeabs.peaks (2.15, 2.09, 36.01 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 69 + HG3 GLU 69 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3788 from cnoeabs.peaks (2.09, 2.09, 36.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 69 + HG3 GLU 69 OK 100 100 - 100 HG2 GLU 64 + HG2 GLU 64 OK 66 66 - 100 HB ILE 63 + HB ILE 63 OK 26 26 - 100 Peak 3789 from cnoeabs.peaks (4.48, 3.61, 49.41 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HD2 PRO 70 OK 100 100 100 100 3.6-3.6 3.6=100 HA ARG 71 - HD2 PRO 70 far 0 100 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 3790 from cnoeabs.peaks (2.24, 3.61, 49.41 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HD2 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 68 + HD2 PRO 70 OK 95 97 100 98 5.4-5.6 3.9/7244=68, 2.3/8322=64...(6) Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (2.10, 3.61, 49.41 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HD2 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 GLU 69 - HD2 PRO 70 far 0 95 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (2.35, 3.61, 49.41 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 70 + HD2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (2.04, 3.61, 49.41 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 70 + HD2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 ARG 53 - HD2 PRO 70 far 0 83 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (3.61, 3.61, 49.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 70 + HD2 PRO 70 OK 100 100 - 100 Peak 3795 from cnoeabs.peaks (3.46, 3.61, 49.41 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HD2 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (4.48, 3.46, 49.41 ppm; 5.19 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HD3 PRO 70 OK 100 100 100 100 4.1-4.1 3.6=100 HA ARG 71 + HD3 PRO 70 OK 93 100 100 93 5.1-6.0 ~331=52, ~329=49...(4) Violated in 0 structures by 0.00 A. Peak 3797 from cnoeabs.peaks (2.24, 3.46, 49.41 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HD3 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 68 - HD3 PRO 70 far 0 97 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (2.10, 3.46, 49.41 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HD3 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 HG3 GLU 69 - HD3 PRO 70 far 0 95 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (2.35, 3.46, 49.41 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 70 + HD3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (2.04, 3.46, 49.41 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HD3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (3.61, 3.46, 49.41 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 70 + HD3 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 48 - HD3 PRO 70 far 0 60 0 - 6.7-9.2 HA GLU 75 - HD3 PRO 70 far 0 68 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (3.46, 3.46, 49.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HD3 PRO 70 OK 100 100 - 100 Peak 3803 from cnoeabs.peaks (4.48, 4.48, 62.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HA PRO 70 OK 100 100 - 100 HA PRO 60 + HA PRO 60 OK 37 37 - 100 Peak 3804 from cnoeabs.peaks (2.24, 4.48, 62.99 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 70 + HA PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 56 + HA PRO 60 OK 30 46 100 64 2.1-3.9 4.0/7024=47, 3.0/3807=12...(6) HB2 PRO 68 - HA PRO 70 far 0 97 0 - 8.1-8.3 HG3 GLU 64 - HA PRO 60 far 0 45 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (2.10, 4.48, 62.99 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HA PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 69 - HA PRO 70 far 0 95 0 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 3806 from cnoeabs.peaks (2.35, 4.48, 62.99 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 70 + HA PRO 70 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 60 + HA PRO 60 OK 22 22 100 100 2.3-2.7 2.3=100 HB3 GLU 82 - HA PRO 60 far 0 43 0 - 9.3-12.9 HB2 LEU 54 - HA PRO 60 far 0 35 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (2.04, 4.48, 62.99 ppm; 4.24 A): 3 out of 5 assignments used, quality = 1.00: * HG3 PRO 70 + HA PRO 70 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 60 + HA PRO 60 OK 45 45 100 100 4.0-4.0 3.8=100 HB2 GLU 56 + HA PRO 60 OK 39 46 100 85 2.9-4.9 3.0/7024=63, 282/3.5=26...(7) HB ILE 63 - HA PRO 60 far 4 29 15 - 3.9-6.2 HB3 ARG 53 - HA PRO 60 far 0 33 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 3808 from cnoeabs.peaks (3.61, 4.48, 62.99 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 70 + HA PRO 70 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 75 + HA PRO 70 OK 58 68 85 100 4.5-6.1 ~7256=50, ~7315=49...(17) HA2 GLY 48 - HA PRO 70 far 0 60 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (3.46, 4.48, 62.99 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HA PRO 70 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (4.48, 2.24, 33.65 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HB2 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 71 + HB2 PRO 70 OK 84 100 95 89 4.0-5.5 ~329=33, 1107/3.9=29...(10) Violated in 0 structures by 0.00 A. Peak 3811 from cnoeabs.peaks (2.24, 2.24, 33.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 70 + HB2 PRO 70 OK 100 100 - 100 Peak 3812 from cnoeabs.peaks (2.10, 2.24, 33.65 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HB2 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 69 - HB2 PRO 70 far 0 95 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 3813 from cnoeabs.peaks (2.35, 2.24, 33.65 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 70 + HB2 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 82 - HB2 PRO 70 far 0 98 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3814 from cnoeabs.peaks (2.04, 2.24, 33.65 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HB2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (3.61, 2.24, 33.65 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 70 + HB2 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 75 + HB2 PRO 70 OK 51 68 75 100 4.6-6.0 3.0/7253=59, 2.9/7305=56...(18) HA2 GLY 48 - HB2 PRO 70 far 0 60 0 - 5.8-9.4 HA LYS 46 - HB2 PRO 70 far 0 68 0 - 8.8-10.4 HA ILE 80 - HB2 PRO 70 far 0 71 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (3.46, 2.24, 33.65 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HB2 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (4.48, 2.10, 33.65 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 70 + HB3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 71 - HB3 PRO 70 far 5 100 5 - 4.1-5.7 Violated in 0 structures by 0.00 A. Peak 3818 from cnoeabs.peaks (2.24, 2.10, 33.65 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HB3 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 68 - HB3 PRO 70 far 0 97 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 3819 from cnoeabs.peaks (2.10, 2.10, 33.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 70 + HB3 PRO 70 OK 100 100 - 100 Peak 3820 from cnoeabs.peaks (2.35, 2.10, 33.65 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 70 + HB3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 GLU 82 - HB3 PRO 70 far 0 98 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3821 from cnoeabs.peaks (2.04, 2.10, 33.65 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HB3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (3.61, 2.10, 33.65 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 70 + HB3 PRO 70 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 75 + HB3 PRO 70 OK 65 68 95 100 4.0-5.7 3.0/7256=64, 3.0/7257=61...(19) HA2 GLY 48 - HB3 PRO 70 far 0 60 0 - 5.7-9.0 HA LYS 46 - HB3 PRO 70 far 0 68 0 - 9.6-10.9 HA ILE 80 - HB3 PRO 70 far 0 71 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3823 from cnoeabs.peaks (3.46, 2.10, 33.65 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HB3 PRO 70 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (4.48, 2.35, 28.63 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 70 + HG2 PRO 70 OK 100 100 100 100 3.9-4.0 3.8=100 HA ARG 71 - HG2 PRO 70 far 10 100 10 - 3.7-6.4 HA LEU 101 - HB2 GLN 103 far 0 72 0 - 7.4-7.7 HA PRO 60 - HB3 GLU 82 far 0 86 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (2.24, 2.35, 28.63 ppm; 3.47 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLU 64 - HB2 GLU 82 far 0 96 0 - 5.5-8.8 HG3 GLU 64 - HB3 GLU 82 far 0 96 0 - 5.6-8.9 HG2 GLU 56 - HB3 GLU 82 far 0 98 0 - 6.5-9.5 HG2 GLU 56 - HB2 GLU 82 far 0 98 0 - 7.3-10.2 HB2 PRO 68 - HG2 PRO 70 far 0 97 0 - 7.4-8.3 HB2 CYS 87 - HB3 GLU 82 far 0 67 0 - 9.5-10.8 HB2 PRO 70 - HB2 GLU 82 far 0 98 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (2.10, 2.35, 28.63 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLN 105 - HB2 GLN 103 far 0 42 0 - 5.6-6.1 HG3 GLU 69 - HG2 PRO 70 far 0 95 0 - 7.2-7.6 HB2 LEU 101 - HB2 GLN 103 far 0 74 0 - 9.3-9.6 HB3 PRO 70 - HB3 GLU 82 far 0 98 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3827 from cnoeabs.peaks (2.35, 2.35, 28.63 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 PRO 70 + HG2 PRO 70 OK 100 100 - 100 HB3 GLU 82 + HB3 GLU 82 OK 95 95 - 100 HB2 GLU 82 + HB2 GLU 82 OK 95 95 - 100 HB2 GLN 103 + HB2 GLN 103 OK 50 50 - 100 Peak 3828 from cnoeabs.peaks (2.04, 2.35, 28.63 ppm; 3.07 A): 1 out of 10 assignments used, quality = 1.00: * HG3 PRO 70 + HG2 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 81 - HB2 GLU 82 far 0 93 0 - 4.3-6.2 HB3 ARG 81 - HB3 GLU 82 far 0 93 0 - 4.7-7.3 HB ILE 63 - HB3 GLU 82 far 0 72 0 - 5.0-7.8 HB ILE 63 - HB2 GLU 82 far 0 72 0 - 5.7-8.2 HB2 GLU 56 - HB3 GLU 82 far 0 98 0 - 7.6-11.4 HB2 GLU 56 - HB2 GLU 82 far 0 98 0 - 8.8-12.3 HB3 ARG 53 - HB3 GLU 82 far 0 78 0 - 9.4-11.7 HB3 ARG 53 - HB2 GLU 82 far 0 78 0 - 9.9-13.1 HB3 ARG 53 - HG2 PRO 70 far 0 83 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 3829 from cnoeabs.peaks (3.61, 2.35, 28.63 ppm; 3.79 A): 1 out of 12 assignments used, quality = 1.00: * HD2 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 48 - HG2 PRO 70 far 3 60 5 - 4.6-7.4 HA ILE 80 - HB2 GLU 82 far 0 67 0 - 4.7-6.9 HA ILE 80 - HB3 GLU 82 far 0 67 0 - 4.9-7.1 HA GLU 75 - HG2 PRO 70 far 0 68 0 - 5.7-7.3 HA2 GLY 48 - HB2 GLU 82 far 0 56 0 - 6.8-9.2 HA2 GLY 48 - HB3 GLU 82 far 0 56 0 - 7.1-9.3 HA LYS 46 - HG2 PRO 70 far 0 68 0 - 8.2-9.5 HA GLU 75 - HB2 GLU 82 far 0 64 0 - 8.5-10.0 HA GLU 75 - HB3 GLU 82 far 0 64 0 - 8.7-11.2 HA ILE 80 - HG2 PRO 70 far 0 71 0 - 8.8-11.0 HA LYS 46 - HB2 GLN 103 far 0 44 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3830 from cnoeabs.peaks (3.46, 2.35, 28.63 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HG2 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (2.24, 2.04, 28.63 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 68 - HG3 PRO 70 far 0 97 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3833 from cnoeabs.peaks (2.10, 2.04, 28.63 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 69 - HG3 PRO 70 far 0 95 0 - 6.4-7.6 Violated in 17 structures by 0.43 A. Peak 3834 from cnoeabs.peaks (2.35, 2.04, 28.63 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 70 + HG3 PRO 70 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (2.04, 2.04, 28.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 70 + HG3 PRO 70 OK 100 100 - 100 Peak 3836 from cnoeabs.peaks (3.61, 2.04, 28.63 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 48 - HG3 PRO 70 far 0 60 0 - 5.0-8.6 HA GLU 75 - HG3 PRO 70 far 0 68 0 - 6.3-8.1 HA LYS 46 - HG3 PRO 70 far 0 68 0 - 8.3-10.2 HA ILE 80 - HG3 PRO 70 far 0 71 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3837 from cnoeabs.peaks (3.46, 2.04, 28.63 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 70 + HG3 PRO 70 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3838 from cnoeabs.peaks (9.10, 4.48, 55.01 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HA ARG 71 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (4.48, 4.48, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 71 + HA ARG 71 OK 100 100 - 100 Peak 3840 from cnoeabs.peaks (1.97, 4.48, 55.01 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + HA ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 46 - HA ARG 71 far 0 73 0 - 9.1-14.1 HG2 PRO 68 - HA ARG 71 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (1.73, 4.48, 55.01 ppm; 2.88 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ARG 71 + HA ARG 71 OK 99 100 100 99 2.3-3.0 3.0=88, 3854/3.0=33...(21) HG2 ARG 71 + HA ARG 71 OK 85 92 95 97 3.1-4.2 4.0=38, 3.0/3844=32...(29) HG3 ARG 71 + HA ARG 71 OK 40 63 65 97 2.2-4.2 4.0=38, 3.0/3844=32...(29) HB3 LYS 46 - HA ARG 71 far 0 76 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 3842 from cnoeabs.peaks (1.74, 4.48, 55.01 ppm; 2.88 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 71 + HA ARG 71 OK 92 100 95 97 3.1-4.2 4.0=38, 3.0/3844=32...(29) HB3 ARG 71 + HA ARG 71 OK 91 92 100 99 2.3-3.0 3.0=88, 3854/3.0=30...(21) HG3 ARG 71 + HA ARG 71 OK 60 95 65 97 2.2-4.2 4.0=38, 3.0/3844=32...(29) HB3 LYS 46 - HA ARG 71 far 0 99 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (1.76, 4.48, 55.01 ppm; 3.00 A): 3 out of 5 assignments used, quality = 0.99: * HG3 ARG 71 + HA ARG 71 OK 89 100 90 98 2.2-4.2 4.0=43, 3.0/3844=35...(29) HG2 ARG 71 + HA ARG 71 OK 88 95 95 98 3.1-4.2 4.0=43, 3.0/3844=35...(29) HB3 ARG 71 + HA ARG 71 OK 63 63 100 100 2.3-3.0 3.0=100 HB2 GLU 75 - HA ARG 71 far 0 85 0 - 4.9-6.7 HB3 LYS 46 - HA ARG 71 far 0 100 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 3844 from cnoeabs.peaks (3.22, 4.48, 55.01 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 71 + HA ARG 71 OK 100 100 100 100 2.0-3.9 3879=66, 1.8/3887=54...(22) Violated in 3 structures by 0.01 A. Peak 3845 from cnoeabs.peaks (3.19, 4.48, 55.01 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 71 + HA ARG 71 OK 100 100 100 100 2.2-4.3 3887=74, 1.8/3879=62...(22) Violated in 6 structures by 0.02 A. Peak 3846 from cnoeabs.peaks (9.10, 1.97, 31.54 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.4-4.0 1108=100, 3854/1.8=80...(15) Violated in 1 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (4.48, 1.97, 31.54 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 30 + HB3 PRO 30 OK 31 31 100 100 2.3-2.7 2.3=100 HA PRO 70 - HB2 ARG 71 far 0 100 0 - 4.4-6.1 Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (1.97, 1.97, 31.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 71 + HB2 ARG 71 OK 100 100 - 100 HB3 PRO 30 + HB3 PRO 30 OK 22 22 - 100 Peak 3849 from cnoeabs.peaks (1.73, 1.97, 31.54 ppm; 2.46 A): 3 out of 5 assignments used, quality = 1.00: * HB3 ARG 71 + HB2 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 71 + HB2 ARG 71 OK 83 92 100 90 2.3-3.0 3.0=58, 1.8/3872=22...(23) HG3 ARG 71 + HB2 ARG 71 OK 56 63 100 90 2.4-3.0 3.0=58, 1.8/3864=22...(23) HB2 LYS 31 - HB3 PRO 30 far 0 40 0 - 4.6-6.4 HB3 LYS 46 - HB2 ARG 71 far 0 76 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (1.74, 1.97, 31.54 ppm; 2.46 A): 4 out of 6 assignments used, quality = 1.00: HB3 ARG 71 + HB2 ARG 71 OK 92 92 100 100 1.8-1.8 1.8=100 * HG2 ARG 71 + HB2 ARG 71 OK 90 100 100 90 2.3-3.0 3.0=58, 1.8/3872=22...(23) HG3 ARG 71 + HB2 ARG 71 OK 85 95 100 90 2.4-3.0 3.0=58, 1.8/3864=22...(23) HG3 PRO 30 + HB3 PRO 30 OK 29 29 100 100 2.3-3.0 2.3=100 HB2 LYS 31 - HB3 PRO 30 far 0 30 0 - 4.6-6.4 HB3 LYS 46 - HB2 ARG 71 far 0 99 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 3851 from cnoeabs.peaks (1.76, 1.97, 31.54 ppm; 2.58 A): 4 out of 6 assignments used, quality = 1.00: * HG3 ARG 71 + HB2 ARG 71 OK 94 100 100 94 2.4-3.0 3.0=67, 1.8/3864=25...(23) HG2 ARG 71 + HB2 ARG 71 OK 88 95 100 93 2.3-3.0 3.0=67, 1.8/3872=24...(23) HB3 ARG 71 + HB2 ARG 71 OK 63 63 100 100 1.8-1.8 1.8=100 HG3 PRO 30 + HB3 PRO 30 OK 39 39 100 100 2.3-3.0 2.3=100 HB2 GLU 75 - HB2 ARG 71 far 0 85 0 - 5.7-6.6 HB3 LYS 46 - HB2 ARG 71 far 0 100 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 3852 from cnoeabs.peaks (3.22, 1.97, 31.54 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.1-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (3.19, 1.97, 31.54 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 71 + HB2 ARG 71 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3854 from cnoeabs.peaks (9.10, 1.73, 31.54 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.5-3.8 4.0=84, 1108/1.8=75...(14) Violated in 2 structures by 0.00 A. Peak 3855 from cnoeabs.peaks (4.48, 1.73, 31.54 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 70 - HB3 ARG 71 far 0 100 0 - 4.3-5.7 HA PRO 30 - HB2 LYS 31 far 0 86 0 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 3856 from cnoeabs.peaks (1.97, 1.73, 31.54 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 71 + HB3 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 30 - HB2 LYS 31 far 0 67 0 - 4.6-6.4 HG2 PRO 68 - HB3 ARG 71 far 0 99 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3857 from cnoeabs.peaks (1.73, 1.73, 31.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 71 + HB3 ARG 71 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 99 99 - 100 Peak 3858 from cnoeabs.peaks (1.74, 1.73, 31.54 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB3 ARG 71 + HB3 ARG 71 OK 92 92 - 100 HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 Reference assignment not found: HG2 ARG 71 - HB3 ARG 71 Peak 3859 from cnoeabs.peaks (1.76, 1.73, 31.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.63: HB3 ARG 71 + HB3 ARG 71 OK 63 63 - 100 Reference assignment not found: HG3 ARG 71 - HB3 ARG 71 Peak 3860 from cnoeabs.peaks (3.22, 1.73, 31.54 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.7-3.9 3.6=100 Violated in 4 structures by 0.01 A. Peak 3861 from cnoeabs.peaks (3.19, 1.73, 31.54 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 71 + HB3 ARG 71 OK 100 100 100 100 2.4-4.0 3.6=100 Violated in 9 structures by 0.02 A. Peak 3862 from cnoeabs.peaks (9.10, 1.74, 26.46 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 71 + HG2 ARG 71 OK 95 100 95 100 2.3-4.7 1108/3.0=56, 3854/3.0=56...(19) H ARG 71 + HG3 ARG 71 OK 94 95 100 100 2.4-4.5 1108/3.0=56, 3854/3.0=56...(18) Violated in 4 structures by 0.02 A. Peak 3863 from cnoeabs.peaks (4.48, 1.74, 26.46 ppm; 3.27 A): 4 out of 5 assignments used, quality = 1.00: * HA ARG 71 + HG2 ARG 71 OK 95 100 95 100 3.1-4.2 4.0=56, 3844/3.0=43...(31) HA ARG 71 + HG3 ARG 71 OK 85 95 90 100 2.2-4.2 4.0=56, 3844/3.0=43...(31) HA PRO 70 + HG2 ARG 71 OK 32 100 70 46 3.4-5.8 3.5/1110=21, 335/4.7=12...(5) HA PRO 30 + HG3 PRO 30 OK 30 43 100 71 3.9-4.0 3.8=61, 3.6/115=19, 6581/5705=6 HA PRO 70 - HG3 ARG 71 far 5 95 5 - 3.3-5.8 Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (1.97, 1.74, 26.46 ppm; 2.81 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 71 + HG2 ARG 71 OK 98 100 100 98 2.3-3.0 3.0=86, 3851/1.8=24...(25) HB2 ARG 71 + HG3 ARG 71 OK 93 95 100 98 2.4-3.0 3.0=86, 3849/1.8=26...(25) HB3 PRO 30 + HG3 PRO 30 OK 31 31 100 100 2.3-3.0 2.3=100 HB3 PRO 68 - HG2 ARG 71 far 0 98 0 - 7.8-11.4 HB3 PRO 68 - HG3 ARG 71 far 0 91 0 - 8.9-11.6 HG2 PRO 68 - HG2 ARG 71 far 0 99 0 - 9.3-12.0 HB2 LEU 41 - HG3 PRO 30 far 0 52 0 - 9.3-12.7 HG2 PRO 68 - HG3 ARG 71 far 0 93 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3865 from cnoeabs.peaks (1.73, 1.74, 26.46 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: HG2 ARG 71 + HG2 ARG 71 OK 92 92 - 100 HG3 ARG 71 + HG3 ARG 71 OK 55 55 - 100 Reference assignment not found: HB3 ARG 71 - HG2 ARG 71 Peak 3866 from cnoeabs.peaks (1.74, 1.74, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 71 + HG2 ARG 71 OK 100 100 - 100 HG3 ARG 71 + HG3 ARG 71 OK 86 86 - 100 HG3 PRO 30 + HG3 PRO 30 OK 40 40 - 100 Peak 3867 from cnoeabs.peaks (1.76, 1.74, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 71 + HG3 ARG 71 OK 95 95 - 100 HG2 ARG 71 + HG2 ARG 71 OK 95 95 - 100 HG3 PRO 30 + HG3 PRO 30 OK 54 54 - 100 Reference assignment not found: HG3 ARG 71 - HG2 ARG 71 Peak 3868 from cnoeabs.peaks (3.22, 1.74, 26.46 ppm; 3.15 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HG2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 71 + HG3 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3869 from cnoeabs.peaks (3.19, 1.74, 26.46 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HG2 ARG 71 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 71 + HG3 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (9.10, 1.76, 26.46 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.4-4.5 1108/3.0=56, 3854/3.0=56...(18) H ARG 71 + HG2 ARG 71 OK 90 95 95 100 2.3-4.7 1108/3.0=56, 3854/3.0=56...(19) Violated in 4 structures by 0.02 A. Peak 3871 from cnoeabs.peaks (4.48, 1.76, 26.46 ppm; 3.22 A): 4 out of 5 assignments used, quality = 1.00: * HA ARG 71 + HG3 ARG 71 OK 90 100 90 100 2.2-4.2 4.0=54, 3844/3.0=41...(30) HA ARG 71 + HG2 ARG 71 OK 89 95 95 99 3.1-4.2 4.0=54, 3844/3.0=41...(30) HA PRO 30 + HG3 PRO 30 OK 40 57 100 70 3.9-4.0 3.8=59, 3.6/115=23, 6581/5705=6 HA PRO 70 + HG2 ARG 71 OK 29 95 70 44 3.4-5.8 3.5/1110=19, 335/4.7=11...(5) HA PRO 70 - HG3 ARG 71 far 5 100 5 - 3.3-5.8 Violated in 0 structures by 0.00 A. Peak 3872 from cnoeabs.peaks (1.97, 1.76, 26.46 ppm; 2.78 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 71 + HG3 ARG 71 OK 98 100 100 98 2.4-3.0 3.0=84, 3849/1.8=26...(25) HB2 ARG 71 + HG2 ARG 71 OK 92 95 100 98 2.3-3.0 3.0=84, 3851/1.8=23...(25) HB3 PRO 30 + HG3 PRO 30 OK 43 43 100 100 2.3-3.0 2.3=100 HB3 PRO 68 - HG2 ARG 71 far 0 91 0 - 7.8-11.4 HB3 PRO 68 - HG3 ARG 71 far 0 98 0 - 8.9-11.6 HG2 PRO 68 - HG2 ARG 71 far 0 93 0 - 9.3-12.0 HB2 LEU 41 - HG3 PRO 30 far 0 69 0 - 9.3-12.7 HG2 PRO 68 - HG3 ARG 71 far 0 99 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3873 from cnoeabs.peaks (1.73, 1.76, 26.46 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG2 ARG 71 + HG2 ARG 71 OK 83 83 - 100 HG3 ARG 71 + HG3 ARG 71 OK 63 63 - 100 Reference assignment not found: HB3 ARG 71 - HG3 ARG 71 Peak 3874 from cnoeabs.peaks (1.74, 1.76, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 71 + HG3 ARG 71 OK 95 95 - 100 HG2 ARG 71 + HG2 ARG 71 OK 95 95 - 100 HG3 PRO 30 + HG3 PRO 30 OK 54 54 - 100 Reference assignment not found: HG2 ARG 71 - HG3 ARG 71 Peak 3875 from cnoeabs.peaks (1.76, 1.76, 26.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 71 + HG3 ARG 71 OK 100 100 - 100 HG2 ARG 71 + HG2 ARG 71 OK 86 86 - 100 HG3 PRO 30 + HG3 PRO 30 OK 71 71 - 100 Peak 3876 from cnoeabs.peaks (3.22, 1.76, 26.46 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 71 + HG2 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (3.19, 1.76, 26.46 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 71 + HG2 ARG 71 OK 95 95 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3878 from cnoeabs.peaks (9.10, 3.22, 42.96 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.8-4.5 3.0/3844=75, 1108/3.6=67...(16) Violated in 3 structures by 0.00 A. Peak 3879 from cnoeabs.peaks (4.48, 3.22, 42.96 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.0-3.9 3844=100, 3845/1.8=72...(22) HA PRO 70 + HD2 ARG 71 OK 28 100 50 56 2.9-6.6 3.5/3878=47, 3863/3.0=10 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.97, 3.22, 42.96 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.1-3.7 3.6=100 HB2 ARG 85 - HD2 ARG 81 far 0 27 0 - 6.1-8.3 HB3 ARG 85 - HD2 ARG 81 far 0 27 0 - 6.5-9.4 HG2 PRO 68 - HD2 ARG 71 far 0 99 0 - 7.4-12.6 HB3 PRO 68 - HD2 ARG 71 far 0 98 0 - 8.3-12.4 HB2 LYS 46 - HD2 ARG 71 far 0 73 0 - 9.8-16.2 Violated in 4 structures by 0.02 A. Peak 3881 from cnoeabs.peaks (1.73, 3.22, 42.96 ppm; 2.97 A): 3 out of 5 assignments used, quality = 0.99: HG2 ARG 71 + HD2 ARG 71 OK 92 92 100 100 2.3-3.0 3.0=100 * HB3 ARG 71 + HD2 ARG 71 OK 74 100 80 93 2.7-3.9 3.6=57, 3.0/3844=34...(17) HG3 ARG 71 + HD2 ARG 71 OK 63 63 100 100 2.3-3.0 3.0=100 HB3 LEU 77 - HD2 ARG 81 far 0 37 0 - 4.0-7.4 HB3 LYS 46 - HD2 ARG 71 far 0 76 0 - 8.1-15.9 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (1.74, 3.22, 42.96 ppm; 2.97 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 71 + HD2 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 ARG 71 + HD2 ARG 71 OK 68 92 80 93 2.7-3.9 3.6=57, 3.0/3844=34...(17) HB3 LYS 46 - HD2 ARG 71 far 0 99 0 - 8.1-15.9 Violated in 0 structures by 0.00 A. Peak 3883 from cnoeabs.peaks (1.76, 3.22, 42.96 ppm; 3.00 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 71 + HD2 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 71 + HD2 ARG 71 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 ARG 71 + HD2 ARG 71 OK 53 63 90 94 2.7-3.9 3.6=59, 3.0/3844=35...(17) HB2 GLU 75 - HD2 ARG 71 far 0 85 0 - 5.1-7.7 HB3 LYS 46 - HD2 ARG 71 far 0 100 0 - 8.1-15.9 Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (3.22, 3.22, 42.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HD2 ARG 71 OK 100 100 - 100 HD2 ARG 81 + HD2 ARG 81 OK 34 34 - 100 Peak 3885 from cnoeabs.peaks (3.19, 3.22, 42.96 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HD2 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 83 - HD2 ARG 81 far 0 30 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (9.10, 3.19, 42.96 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.3-4.6 3.0/3845=71, 1108/3.6=69...(16) Violated in 3 structures by 0.00 A. Peak 3887 from cnoeabs.peaks (4.48, 3.19, 42.96 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.2-4.3 3845=80, 3844/1.8=76...(22) HA PRO 70 + HD3 ARG 71 OK 36 100 70 51 2.5-5.7 3.5/3886=42, 3863/3.0=9 Violated in 1 structures by 0.00 A. Peak 3888 from cnoeabs.peaks (1.97, 3.19, 42.96 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 ARG 85 - HD2 ARG 81 far 0 31 0 - 6.1-8.3 HB3 ARG 85 - HD2 ARG 81 far 0 31 0 - 6.5-9.4 HB3 PRO 68 - HD3 ARG 71 far 0 98 0 - 8.2-11.2 HG2 PRO 68 - HD3 ARG 71 far 0 99 0 - 8.2-12.0 HB2 LYS 46 - HD3 ARG 71 far 0 73 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (1.73, 3.19, 42.96 ppm; 2.95 A): 3 out of 5 assignments used, quality = 0.98: HG2 ARG 71 + HD3 ARG 71 OK 91 92 100 99 2.2-3.0 3.0=99 HG3 ARG 71 + HD3 ARG 71 OK 62 63 100 99 2.3-3.0 3.0=99 * HB3 ARG 71 + HD3 ARG 71 OK 46 100 50 92 2.4-4.0 3.6=56, 3.0/3845=29...(17) HB3 LEU 77 - HD2 ARG 81 far 0 43 0 - 4.0-7.4 HB3 LYS 46 - HD3 ARG 71 far 0 76 0 - 7.6-15.5 Violated in 0 structures by 0.00 A. Peak 3890 from cnoeabs.peaks (1.74, 3.19, 42.96 ppm; 2.95 A): 3 out of 4 assignments used, quality = 1.00: * HG2 ARG 71 + HD3 ARG 71 OK 99 100 100 99 2.2-3.0 3.0=99 HG3 ARG 71 + HD3 ARG 71 OK 94 95 100 99 2.3-3.0 3.0=99 HB3 ARG 71 + HD3 ARG 71 OK 42 92 50 92 2.4-4.0 3.6=56, 3.0/3845=29...(17) HB3 LYS 46 - HD3 ARG 71 far 0 99 0 - 7.6-15.5 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (1.76, 3.19, 42.96 ppm; 2.96 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 71 + HD3 ARG 71 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 71 + HD3 ARG 71 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 ARG 71 + HD3 ARG 71 OK 29 63 50 93 2.4-4.0 3.6=57, 3.0/3845=29...(17) HB2 GLU 75 - HD3 ARG 71 far 0 85 0 - 3.9-7.7 HB3 LYS 46 - HD3 ARG 71 far 0 100 0 - 7.6-15.5 Violated in 0 structures by 0.00 A. Peak 3892 from cnoeabs.peaks (3.22, 3.19, 42.96 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 71 + HD3 ARG 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 83 - HD2 ARG 81 far 0 50 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 3893 from cnoeabs.peaks (3.19, 3.19, 42.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 71 + HD3 ARG 71 OK 100 100 - 100 HD2 ARG 81 + HD2 ARG 81 OK 46 46 - 100 Peak 3894 from cnoeabs.peaks (7.42, 4.72, 55.77 ppm; 5.51 A): 2 out of 3 assignments used, quality = 1.00: * H SER 72 + HA SER 72 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 75 + HA SER 72 OK 63 76 100 83 4.2-4.9 ~7287=46, 3898/3.0=35...(6) HD21 ASN 79 - HA SER 72 far 0 95 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (4.72, 4.72, 55.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + HA SER 72 OK 100 100 - 100 Peak 3896 from cnoeabs.peaks (3.77, 4.72, 55.77 ppm; 5.82 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 72 + HA SER 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 74 + HA SER 72 OK 43 99 80 54 5.4-7.3 344/3.6=25, 4.6/3894=23 HB3 SER 74 - HA SER 72 poor 11 100 30 37 5.5-7.8 4.6/3894=23, ~3904=16 Violated in 0 structures by 0.00 A. Peak 3897 from cnoeabs.peaks (4.14, 4.72, 55.77 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 72 + HA SER 72 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 78 - HA SER 72 far 0 96 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (7.42, 3.77, 66.71 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * H SER 72 + HB2 SER 72 OK 100 100 100 100 2.2-3.3 3.9=100 H GLU 75 + HB2 SER 72 OK 65 76 100 85 2.9-4.8 4.0/7286=44, 4.7/7282=40...(6) HD21 ASN 79 - HB2 SER 72 far 0 95 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (4.72, 3.77, 66.71 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + HB2 SER 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3900 from cnoeabs.peaks (3.77, 3.77, 66.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 72 + HB2 SER 72 OK 100 100 - 100 Peak 3901 from cnoeabs.peaks (4.14, 3.77, 66.71 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 72 + HB2 SER 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 78 - HB2 SER 72 far 0 96 0 - 7.3-10.6 HA SER 78 - HB2 SER 72 far 0 60 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3902 from cnoeabs.peaks (7.42, 4.14, 66.71 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * H SER 72 + HB3 SER 72 OK 100 100 100 100 2.7-3.8 3.9=100 H GLU 75 + HB3 SER 72 OK 64 76 100 84 2.1-4.6 4.7/7281=46, 3898/1.8=33...(6) HD21 ASN 79 - HB3 SER 72 far 0 95 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (4.72, 4.14, 66.71 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 72 + HB3 SER 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3904 from cnoeabs.peaks (3.77, 4.14, 66.71 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 72 + HB3 SER 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 74 + HB3 SER 72 OK 24 99 60 40 2.9-5.5 4.0/7281=25, 4.6/7307=10...(4) HB3 SER 74 - HB3 SER 72 far 15 100 15 - 3.0-5.2 Violated in 0 structures by 0.00 A. Peak 3905 from cnoeabs.peaks (4.14, 4.14, 66.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 72 + HB3 SER 72 OK 100 100 - 100 Peak 3906 from cnoeabs.peaks (9.17, 3.74, 59.68 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HA GLU 73 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3907 from cnoeabs.peaks (3.74, 3.74, 59.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + HA GLU 73 OK 100 100 - 100 Peak 3908 from cnoeabs.peaks (2.19, 3.74, 59.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 73 + HA GLU 73 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 80 - HA GLU 73 far 0 65 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 3909 from cnoeabs.peaks (1.91, 3.74, 59.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 73 + HA GLU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 80 - HA GLU 73 far 0 97 0 - 8.5-10.6 HB2 ARG 81 - HA GLU 73 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3910 from cnoeabs.peaks (1.84, 3.74, 59.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 73 + HA GLU 73 OK 97 100 100 97 2.3-4.2 4.1=75, 3923/3.0=40...(11) * HG2 GLU 73 + HA GLU 73 OK 97 100 100 97 2.3-3.7 4.1=75, 3922/3.0=40...(12) HG2 GLU 75 - HA GLU 73 far 0 71 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 3911 from cnoeabs.peaks (1.84, 3.74, 59.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 73 + HA GLU 73 OK 97 100 100 97 2.3-4.2 4.1=75, 3923/3.0=40...(11) HG2 GLU 73 + HA GLU 73 OK 97 100 100 97 2.3-3.7 4.1=75, 3922/3.0=40...(12) HG2 GLU 75 - HA GLU 73 far 0 68 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 3912 from cnoeabs.peaks (9.17, 2.19, 29.69 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3913 from cnoeabs.peaks (3.74, 2.19, 29.69 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 73 - HG12 ILE 80 far 0 65 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 3914 from cnoeabs.peaks (2.19, 2.19, 29.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 73 + HB2 GLU 73 OK 100 100 - 100 HG12 ILE 80 + HG12 ILE 80 OK 35 35 - 100 Peak 3915 from cnoeabs.peaks (1.91, 2.19, 29.69 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 73 + HB2 GLU 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 80 + HG12 ILE 80 OK 59 59 100 100 2.5-3.0 3.0=100 HB2 ARG 81 - HG12 ILE 80 far 0 65 0 - 5.7-7.9 HG LEU 84 - HG12 ILE 80 far 0 42 0 - 6.2-7.2 HB VAL 50 - HG12 ILE 80 far 0 37 0 - 7.6-9.3 HB3 GLU 73 - HG12 ILE 80 far 0 65 0 - 8.2-11.5 HB2 LEU 84 - HG12 ILE 80 far 0 62 0 - 8.3-10.1 HB ILE 80 - HB2 GLU 73 far 0 97 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (1.84, 2.19, 29.69 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 GLU 75 - HB2 GLU 73 far 0 71 0 - 6.4-8.4 HG3 GLU 73 - HG12 ILE 80 far 0 65 0 - 7.4-11.9 HG2 GLU 73 - HG12 ILE 80 far 0 65 0 - 7.5-11.8 HG3 ARG 53 - HG12 ILE 80 far 0 59 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (1.84, 2.19, 29.69 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 73 + HB2 GLU 73 OK 100 100 100 100 2.7-3.0 2.9=100 HG2 GLU 75 - HB2 GLU 73 far 0 68 0 - 6.4-8.4 HG3 GLU 73 - HG12 ILE 80 far 0 65 0 - 7.4-11.9 HG2 GLU 73 - HG12 ILE 80 far 0 65 0 - 7.5-11.8 HG3 ARG 53 - HG12 ILE 80 far 0 58 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3918 from cnoeabs.peaks (9.17, 1.91, 29.69 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB3 GLU 73 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3919 from cnoeabs.peaks (3.74, 1.91, 29.69 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 73 + HB3 GLU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 86 - HB2 ARG 81 far 0 76 0 - 9.4-11.2 HA GLU 73 - HB2 ARG 81 far 0 99 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 3920 from cnoeabs.peaks (2.19, 1.91, 29.69 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 73 + HB3 GLU 73 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 80 - HB2 ARG 81 far 0 64 0 - 5.7-7.9 HG12 ILE 80 - HB3 GLU 73 far 0 65 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 3921 from cnoeabs.peaks (1.91, 1.91, 29.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 73 + HB3 GLU 73 OK 100 100 - 100 HB2 ARG 81 + HB2 ARG 81 OK 99 99 - 100 Peak 3922 from cnoeabs.peaks (1.84, 1.91, 29.69 ppm; 2.40 A): 2 out of 5 assignments used, quality = 0.92: * HG2 GLU 73 + HB3 GLU 73 OK 71 100 100 71 2.2-3.0 2.9=55, 4.9/349=11...(7) HG3 GLU 73 + HB3 GLU 73 OK 71 100 100 71 2.2-3.0 2.9=55, 4.9/349=11...(7) HG2 GLU 75 - HB3 GLU 73 far 0 71 0 - 6.6-8.1 HG2 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.5-13.2 HG3 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.8-13.2 Violated in 7 structures by 0.02 A. Peak 3923 from cnoeabs.peaks (1.84, 1.91, 29.69 ppm; 2.40 A): 2 out of 5 assignments used, quality = 0.92: * HG3 GLU 73 + HB3 GLU 73 OK 71 100 100 71 2.2-3.0 2.9=55, 4.9/349=11...(7) HG2 GLU 73 + HB3 GLU 73 OK 71 100 100 71 2.2-3.0 2.9=55, 4.9/349=11...(7) HG2 GLU 75 - HB3 GLU 73 far 0 68 0 - 6.6-8.1 HG2 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.5-13.2 HG3 GLU 73 - HB2 ARG 81 far 0 99 0 - 9.8-13.2 Violated in 7 structures by 0.02 A. Peak 3925 from cnoeabs.peaks (3.74, 1.84, 35.91 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.3-3.7 4.1=100 HA GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.3-4.2 4.1=100 HA GLU 73 - HG2 GLU 75 far 0 69 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 3926 from cnoeabs.peaks (2.19, 1.84, 35.91 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 * HB2 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLU 73 - HG2 GLU 75 far 0 69 0 - 6.4-8.4 HG12 ILE 80 - HG3 GLU 73 far 0 65 0 - 7.4-11.9 HG12 ILE 80 - HG2 GLU 73 far 0 65 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (1.91, 1.84, 35.91 ppm; 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 - HG2 GLU 75 far 0 69 0 - 6.6-8.1 HB ILE 80 - HG3 GLU 73 far 0 97 0 - 8.2-11.6 HB ILE 80 - HG2 GLU 73 far 0 97 0 - 8.3-11.7 HB2 ARG 81 - HG2 GLU 73 far 0 100 0 - 9.5-13.2 HB2 ARG 81 - HG3 GLU 73 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 42 42 - 100 Peak 3929 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 40 40 - 100 Reference assignment not found: HG3 GLU 73 - HG2 GLU 73 Peak 3931 from cnoeabs.peaks (3.74, 1.84, 35.91 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.3-4.2 4.1=100 HA GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.3-3.7 4.1=100 HA GLU 73 - HG2 GLU 75 far 0 67 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 3932 from cnoeabs.peaks (2.19, 1.84, 35.91 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 GLU 73 - HG2 GLU 75 far 0 67 0 - 6.4-8.4 HG12 ILE 80 - HG3 GLU 73 far 0 65 0 - 7.4-11.9 HG12 ILE 80 - HG2 GLU 73 far 0 65 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 3933 from cnoeabs.peaks (1.91, 1.84, 35.91 ppm; 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 73 + HG3 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 + HG2 GLU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLU 73 - HG2 GLU 75 far 0 67 0 - 6.6-8.1 HB ILE 80 - HG3 GLU 73 far 0 97 0 - 8.2-11.6 HB ILE 80 - HG2 GLU 73 far 0 97 0 - 8.3-11.7 HB2 ARG 81 - HG2 GLU 73 far 0 100 0 - 9.5-13.2 HB2 ARG 81 - HG3 GLU 73 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 40 40 - 100 Reference assignment not found: HG2 GLU 73 - HG3 GLU 73 Peak 3935 from cnoeabs.peaks (1.84, 1.84, 35.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 73 + HG3 GLU 73 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 38 38 - 100 Peak 3936 from cnoeabs.peaks (8.35, 3.95, 61.57 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H SER 74 + HA SER 74 OK 100 100 100 100 2.8-2.9 2.9=100 H ILE 80 - HA SER 74 far 0 63 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (3.95, 3.95, 61.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + HA SER 74 OK 100 100 - 100 Peak 3938 from cnoeabs.peaks (3.78, 3.95, 61.57 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 74 + HA SER 74 OK 97 100 100 97 2.3-3.0 3.0=84, 1.8/3941=32...(18) * HB2 SER 74 + HA SER 74 OK 97 100 100 97 2.3-3.0 3.0=84, 1.8/3945=32...(16) HB2 SER 72 - HA SER 74 far 0 99 0 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 3939 from cnoeabs.peaks (3.78, 3.95, 61.57 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 74 + HA SER 74 OK 97 100 100 97 2.3-3.0 3.0=84, 1.8/3941=32...(18) HB2 SER 74 + HA SER 74 OK 97 100 100 97 2.3-3.0 3.0=84, 1.8/3945=32...(16) HB2 SER 72 - HA SER 74 far 0 100 0 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 3940 from cnoeabs.peaks (8.35, 3.78, 62.01 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: * H SER 74 + HB2 SER 74 OK 96 100 100 96 2.2-3.6 4.0=64, 1126/1.8=35...(13) H SER 74 + HB3 SER 74 OK 96 100 100 96 2.2-3.6 4.0=64, 1126/1.8=36...(10) H ILE 80 - HB3 SER 74 far 0 63 0 - 9.0-10.6 H ILE 80 - HB2 SER 74 far 0 63 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3941 from cnoeabs.peaks (3.95, 3.78, 62.01 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: HA SER 74 + HB3 SER 74 OK 98 100 100 98 2.3-3.0 3.0=89, 3938/1.8=34...(18) * HA SER 74 + HB2 SER 74 OK 98 100 100 98 2.3-3.0 3.0=89, 3939/1.8=34...(16) Violated in 0 structures by 0.00 A. Peak 3942 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 Peak 3943 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 Reference assignment not found: HB3 SER 74 - HB2 SER 74 Peak 3944 from cnoeabs.peaks (8.35, 3.78, 62.01 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: H SER 74 + HB2 SER 74 OK 96 100 100 96 2.2-3.6 4.0=64, 1126/1.8=35...(13) * H SER 74 + HB3 SER 74 OK 96 100 100 96 2.2-3.6 4.0=64, 1126/1.8=36...(10) H ILE 80 - HB3 SER 74 far 0 63 0 - 9.0-10.6 H ILE 80 - HB2 SER 74 far 0 63 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3945 from cnoeabs.peaks (3.95, 3.78, 62.01 ppm; 2.91 A): 2 out of 2 assignments used, quality = 1.00: * HA SER 74 + HB3 SER 74 OK 98 100 100 98 2.3-3.0 3.0=89, 3938/1.8=34...(18) HA SER 74 + HB2 SER 74 OK 98 100 100 98 2.3-3.0 3.0=89, 3939/1.8=34...(16) Violated in 0 structures by 0.00 A. Peak 3946 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 Reference assignment not found: HB2 SER 74 - HB3 SER 74 Peak 3947 from cnoeabs.peaks (3.78, 3.78, 62.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 74 + HB3 SER 74 OK 100 100 - 100 HB2 SER 74 + HB2 SER 74 OK 100 100 - 100 Peak 3948 from cnoeabs.peaks (7.40, 3.58, 59.35 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 2.9=100 H SER 72 - HA GLU 75 far 0 76 0 - 5.2-6.3 HD21 ASN 79 - HA GLU 75 far 0 97 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (3.58, 3.58, 59.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 3950 from cnoeabs.peaks (1.78, 3.58, 59.35 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 71 - HA GLU 75 far 0 85 0 - 7.2-10.2 HB VAL 66 - HA GLU 75 far 0 63 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3951 from cnoeabs.peaks (1.45, 3.58, 59.35 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 65 - HA GLU 75 far 0 99 0 - 5.4-10.2 HD3 LYS 65 - HA GLU 75 far 0 99 0 - 6.6-11.1 QB ALA 98 - HA GLU 75 far 0 65 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3952 from cnoeabs.peaks (1.81, 3.58, 59.35 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-3.5 3.6=100 HG2 GLU 73 - HA GLU 75 far 0 71 0 - 6.9-9.4 HG3 GLU 73 - HA GLU 75 far 0 68 0 - 7.3-9.3 HB2 GLU 69 - HA GLU 75 far 0 83 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3953 from cnoeabs.peaks (0.70, 3.58, 59.35 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-3.7 3.6=100 QD1 LEU 77 - HA GLU 75 far 0 93 0 - 5.8-6.4 QG1 VAL 66 - HA GLU 75 far 0 99 0 - 6.8-8.6 Violated in 1 structures by 0.00 A. Peak 3954 from cnoeabs.peaks (7.40, 1.78, 30.37 ppm; 4.13 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-3.6 4.0=100 H SER 72 + HB2 GLU 75 OK 70 76 95 98 2.2-5.2 7284/1.8=57, 3.9/7286=41...(10) HD21 ASN 79 - HB2 GLU 75 far 0 97 0 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 3955 from cnoeabs.peaks (3.58, 1.78, 30.37 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 70 - HB2 GLU 75 poor 17 68 25 - 5.2-6.4 HA2 GLY 48 - HB2 GLU 75 far 0 100 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 3956 from cnoeabs.peaks (1.78, 1.78, 30.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 Peak 3957 from cnoeabs.peaks (1.45, 1.78, 30.37 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 65 - HB2 GLU 75 far 0 99 0 - 7.2-12.5 HD3 LYS 65 - HB2 GLU 75 far 0 99 0 - 8.4-13.1 QB ALA 98 - HB2 GLU 75 far 0 65 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (1.81, 1.78, 30.37 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 73 - HB2 GLU 75 far 0 71 0 - 5.9-8.2 HG3 GLU 73 - HB2 GLU 75 far 0 68 0 - 6.8-8.8 HB2 GLU 69 - HB2 GLU 75 far 0 83 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3959 from cnoeabs.peaks (0.70, 1.78, 30.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 77 - HB2 GLU 75 far 0 93 0 - 6.2-7.6 QG1 VAL 66 - HB2 GLU 75 far 0 99 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (7.40, 1.45, 30.37 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.7-3.6 4.0=100 H SER 72 + HB3 GLU 75 OK 74 76 100 98 3.4-4.5 7284=73, 1474/7279=39...(10) HD21 ASN 79 - HB3 GLU 75 poor 10 97 25 40 4.7-6.6 7268/7315=14, 661/7317=9...(7) Violated in 0 structures by 0.00 A. Peak 3961 from cnoeabs.peaks (3.58, 1.45, 30.37 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 70 + HB3 GLU 75 OK 46 68 70 97 4.8-5.6 3.0/7315=61, 3.0/7253=57...(10) HA2 GLY 48 - HB3 GLU 75 far 0 100 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (1.78, 1.45, 30.37 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 71 - HB3 GLU 75 far 0 85 0 - 5.1-8.0 HB VAL 66 - HB3 GLU 75 far 0 63 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3963 from cnoeabs.peaks (1.45, 1.45, 30.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 Peak 3964 from cnoeabs.peaks (1.81, 1.45, 30.37 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 73 - HB3 GLU 75 far 0 71 0 - 7.0-9.9 HB2 GLU 69 - HB3 GLU 75 far 0 83 0 - 7.0-8.6 HG3 GLU 73 - HB3 GLU 75 far 0 68 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (0.70, 1.45, 30.37 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 66 - HB3 GLU 75 far 0 99 0 - 6.3-7.8 QD1 LEU 77 - HB3 GLU 75 far 0 93 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3966 from cnoeabs.peaks (7.40, 1.81, 35.98 ppm; 4.04 A): 3 out of 9 assignments used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.1-3.0 1132=100, 1133/1.8=83...(10) H SER 72 + HG2 GLU 75 OK 70 76 100 92 2.2-4.2 7284/3.0=44...(8) H GLU 75 + HG2 GLU 73 OK 23 69 50 65 4.2-6.7 1643/4.1=42, 1477/4.9=39 H GLU 75 - HG3 GLU 73 far 0 67 0 - 5.1-6.8 H SER 72 - HG3 GLU 73 far 0 43 0 - 5.9-8.6 H SER 72 - HG2 GLU 73 far 0 45 0 - 5.9-8.2 HD21 ASN 79 - HG2 GLU 75 far 0 97 0 - 7.4-9.1 HD21 ASN 79 - HG2 GLU 73 far 0 64 0 - 8.4-12.4 HD21 ASN 79 - HG3 GLU 73 far 0 62 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (3.58, 1.81, 35.98 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.8-3.5 3.6=100 HA GLU 75 - HG2 GLU 73 far 0 69 0 - 6.9-9.4 HD2 PRO 70 - HG2 GLU 75 far 0 68 0 - 7.3-8.1 HA GLU 75 - HG3 GLU 73 far 0 67 0 - 7.3-9.3 HA2 GLY 48 - HG2 GLU 73 far 0 69 0 - 8.6-13.2 HA2 GLY 48 - HG3 GLU 73 far 0 66 0 - 9.0-12.8 HA2 GLY 48 - HG2 GLU 75 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3968 from cnoeabs.peaks (1.78, 1.81, 35.98 ppm; 3.30 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 71 - HG2 GLU 75 far 0 85 0 - 4.8-8.6 HB2 GLU 75 - HG2 GLU 73 far 0 69 0 - 5.9-8.2 HB2 GLU 75 - HG3 GLU 73 far 0 67 0 - 6.8-8.8 HB3 LYS 46 - HG3 GLU 73 far 0 41 0 - 9.0-13.3 HB3 LYS 46 - HG2 GLU 73 far 0 43 0 - 9.3-13.4 HG3 ARG 71 - HG2 GLU 73 far 0 52 0 - 9.3-12.8 HG3 ARG 71 - HG3 GLU 73 far 0 50 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (1.45, 1.81, 35.98 ppm; 4.27 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 98 - HG3 GLU 73 far 0 36 0 - 5.9-9.0 QB ALA 98 - HG2 GLU 73 far 0 38 0 - 6.2-9.0 HB3 GLU 75 - HG2 GLU 73 far 0 69 0 - 7.0-9.9 HB3 GLU 75 - HG3 GLU 73 far 0 67 0 - 7.6-9.8 HD2 LYS 46 - HG3 GLU 73 far 0 63 0 - 7.7-12.1 HD2 LYS 46 - HG2 GLU 73 far 0 66 0 - 7.9-12.4 HD2 LYS 65 - HG2 GLU 75 far 0 99 0 - 8.1-12.8 HD3 LYS 65 - HG2 GLU 75 far 0 99 0 - 8.8-13.0 HB3 LEU 101 - HG3 GLU 73 far 0 61 0 - 8.8-12.8 QB ALA 98 - HG2 GLU 75 far 0 65 0 - 9.5-10.5 HB3 LEU 101 - HG2 GLU 73 far 0 63 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (1.81, 1.81, 35.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 73 + HG2 GLU 73 OK 42 42 - 100 HG3 GLU 73 + HG3 GLU 73 OK 38 38 - 100 Peak 3971 from cnoeabs.peaks (0.70, 1.81, 35.98 ppm; 3.14 A): 3 out of 7 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 77 + HG2 GLU 73 OK 44 59 80 92 1.9-4.8 7354=34, 7439/2.9=27...(15) QD1 LEU 77 + HG3 GLU 73 OK 37 57 70 93 2.2-5.2 7354=31, 7354/1.8=28...(16) QD1 LEU 77 - HG2 GLU 75 far 0 93 0 - 6.7-7.4 HG3 GLU 75 - HG2 GLU 73 far 0 69 0 - 7.1-9.9 HG3 GLU 75 - HG3 GLU 73 far 0 67 0 - 8.2-10.6 QG1 VAL 66 - HG2 GLU 75 far 0 99 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3972 from cnoeabs.peaks (7.40, 0.70, 35.98 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.0-4.0 1133=100, 1132/1.8=93...(8) H SER 72 + HG3 GLU 75 OK 60 76 90 88 2.9-5.1 7284/3.0=45, 7285=42...(5) HD21 ASN 79 - HG3 GLU 75 far 0 97 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (3.58, 0.70, 35.98 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.7 3.6=100 HD2 PRO 70 - HG3 GLU 75 far 0 68 0 - 6.4-8.0 HA2 GLY 48 - HG3 GLU 75 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (1.78, 0.70, 35.98 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 71 - HG3 GLU 75 far 0 85 0 - 5.0-9.2 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (1.45, 0.70, 35.98 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 65 - HG3 GLU 75 far 0 99 0 - 6.4-11.1 HD3 LYS 65 - HG3 GLU 75 far 0 99 0 - 7.6-11.2 QB ALA 98 - HG3 GLU 75 far 0 65 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (1.81, 0.70, 35.98 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 73 - HG3 GLU 75 far 0 71 0 - 7.1-9.9 HB2 GLU 69 - HG3 GLU 75 far 0 83 0 - 7.7-10.1 HG3 GLU 73 - HG3 GLU 75 far 0 68 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 3977 from cnoeabs.peaks (0.70, 0.70, 35.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 3978 from cnoeabs.peaks (7.56, 4.36, 62.51 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + HA CYS 76 OK 100 100 100 100 2.8-2.9 2.9=100 H CYS 52 - HA CYS 76 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 3979 from cnoeabs.peaks (4.36, 4.36, 62.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HA CYS 76 OK 100 100 - 100 Peak 3980 from cnoeabs.peaks (2.82, 4.36, 62.51 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 76 + HA CYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TYR 67 - HA CYS 76 poor 12 83 30 49 3.9-5.3 6102=20, 7255/8319=14...(7) HB3 TYR 67 - HA CYS 76 far 0 83 0 - 4.6-6.8 HB2 ASN 79 - HA CYS 76 far 0 73 0 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (3.11, 4.36, 62.51 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 76 + HA CYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 CYS 52 - HA CYS 76 far 0 100 0 - 7.6-9.5 HD3 ARG 81 - HA CYS 76 far 0 90 0 - 8.7-10.9 HD3 ARG 53 - HA CYS 76 far 0 85 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3982 from cnoeabs.peaks (7.56, 2.82, 27.90 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HB2 CYS 76 OK 100 100 100 100 2.2-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (4.36, 2.82, 27.90 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HB2 CYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (2.82, 2.82, 27.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 76 + HB2 CYS 76 OK 100 100 - 100 Peak 3985 from cnoeabs.peaks (3.11, 2.82, 27.90 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 76 + HB2 CYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 81 - HB2 CYS 76 far 0 90 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3986 from cnoeabs.peaks (7.56, 3.11, 27.90 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 76 + HB3 CYS 76 OK 100 100 100 100 2.4-3.6 1137=100, 1136/1.8=84...(4) H CYS 52 - HB3 CYS 76 far 0 99 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 3987 from cnoeabs.peaks (4.36, 3.11, 27.90 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HB3 CYS 76 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (2.82, 3.11, 27.90 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 76 + HB3 CYS 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TYR 67 - HB3 CYS 76 far 0 83 0 - 6.0-7.6 HB3 TYR 67 - HB3 CYS 76 far 0 83 0 - 6.3-9.2 HB2 ASN 79 - HB3 CYS 76 far 0 73 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 3989 from cnoeabs.peaks (3.11, 3.11, 27.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 76 + HB3 CYS 76 OK 100 100 - 100 Peak 3990 from cnoeabs.peaks (8.51, 3.84, 57.64 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 77 + HA LEU 77 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 84 - HA LEU 77 far 0 93 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 3991 from cnoeabs.peaks (3.84, 3.84, 57.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + HA LEU 77 OK 100 100 - 100 Peak 3992 from cnoeabs.peaks (1.19, 3.84, 57.64 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + HA LEU 77 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 3993 from cnoeabs.peaks (1.71, 3.84, 57.64 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HA LEU 77 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 42 - HA LEU 77 far 0 68 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3994 from cnoeabs.peaks (1.23, 3.84, 57.64 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + HA LEU 77 OK 100 100 100 100 3.0-3.2 3.7=85, 2.1/4019=74...(10) Violated in 0 structures by 0.00 A. Peak 3995 from cnoeabs.peaks (0.57, 3.84, 57.64 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 77 + HA LEU 77 OK 100 100 100 100 2.3-2.6 4019=100, 2.1/3994=64...(15) QD2 LEU 45 - HA LEU 77 far 0 87 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 3996 from cnoeabs.peaks (0.69, 3.84, 57.64 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + HA LEU 77 OK 100 100 100 100 3.9-4.0 4.0=100 QG1 VAL 66 - HA LEU 77 far 0 99 0 - 8.5-10.7 HG3 GLU 75 - HA LEU 77 far 0 93 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3997 from cnoeabs.peaks (8.51, 1.19, 41.21 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 77 + HB2 LEU 77 OK 100 100 100 100 3.6-3.6 4.0=100 H SER 13 - HB3 LEU 111 far 0 51 0 - 6.1-7.6 H GLU 38 - HB3 LEU 111 far 0 50 0 - 7.4-8.5 H LEU 84 - HB2 LEU 77 far 0 93 0 - 8.9-9.6 H PHE 40 - HB3 LEU 111 far 0 38 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3998 from cnoeabs.peaks (3.84, 1.19, 41.21 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.4-2.4 3.0=100 HA GLU 15 - HB3 LEU 111 far 0 49 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3999 from cnoeabs.peaks (1.19, 1.19, 41.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 77 + HB2 LEU 77 OK 100 100 - 100 HB3 LEU 111 + HB3 LEU 111 OK 35 35 - 100 Peak 4000 from cnoeabs.peaks (1.71, 1.19, 41.21 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HB2 LEU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 42 - HB3 LEU 111 far 0 31 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 4001 from cnoeabs.peaks (1.23, 1.19, 41.21 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 77 + HB2 LEU 77 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 18 - HB3 LEU 111 far 0 28 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 4002 from cnoeabs.peaks (0.57, 1.19, 41.21 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.1-2.3 3.1=100 QD2 LEU 45 - HB3 LEU 111 far 0 42 0 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 4003 from cnoeabs.peaks (0.69, 1.19, 41.21 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 77 + HB2 LEU 77 OK 100 100 100 100 2.4-2.6 3.1=100 QD2 LEU 54 - HB3 LEU 111 far 0 42 0 - 8.5-9.1 HG3 GLU 75 - HB2 LEU 77 far 0 93 0 - 8.9-10.7 QG1 VAL 66 - HB2 LEU 77 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4004 from cnoeabs.peaks (8.51, 1.71, 41.21 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.5-2.7 4.0=100 H LEU 84 - HB3 LEU 55 far 0 84 0 - 6.4-7.9 H LEU 84 - HB3 LEU 77 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4005 from cnoeabs.peaks (3.84, 1.71, 41.21 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 77 + HB3 LEU 77 OK 100 100 100 100 3.0-3.0 3.0=100 HA2 GLY 88 - HB3 LEU 55 far 0 54 0 - 8.9-9.7 HA3 GLY 88 - HB3 LEU 55 far 0 64 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 4006 from cnoeabs.peaks (1.19, 1.71, 41.21 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 77 + HB3 LEU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 24 - HB3 LEU 55 far 0 54 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (1.71, 1.71, 41.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HB3 LEU 77 OK 100 100 - 100 HB3 LEU 55 + HB3 LEU 55 OK 91 91 - 100 Peak 4008 from cnoeabs.peaks (1.23, 1.71, 41.21 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 LEU 24 - HB3 LEU 55 far 0 82 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4009 from cnoeabs.peaks (0.57, 1.71, 41.21 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 77 + HB3 LEU 77 OK 100 100 100 100 3.1-3.2 3.1=100 QD2 LEU 45 - HB3 LEU 55 far 0 77 0 - 7.1-8.7 QG1 VAL 50 - HB3 LEU 55 far 0 92 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 4010 from cnoeabs.peaks (0.69, 1.71, 41.21 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 77 + HB3 LEU 77 OK 100 100 100 100 2.1-2.3 3.1=100 QD2 LEU 54 + HB3 LEU 55 OK 61 77 100 79 4.4-4.7 249/1027=42, ~7010=29...(5) HG3 GLU 75 - HB3 LEU 77 far 0 93 0 - 7.2-9.2 QD2 LEU 24 - HB3 LEU 55 far 0 59 0 - 7.6-8.4 QG1 VAL 66 - HB3 LEU 55 far 0 91 0 - 8.9-10.2 QG1 VAL 66 - HB3 LEU 77 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 4011 from cnoeabs.peaks (8.51, 1.23, 26.67 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HG LEU 77 OK 100 100 100 100 1.9-2.2 1142=100, 1144/2.1=73...(15) Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (3.84, 1.23, 26.67 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + HG LEU 77 OK 100 100 100 100 3.0-3.2 3.7=100 Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (1.19, 1.23, 26.67 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + HG LEU 77 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4014 from cnoeabs.peaks (1.71, 1.23, 26.67 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 77 + HG LEU 77 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (1.23, 1.23, 26.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + HG LEU 77 OK 100 100 - 100 Peak 4016 from cnoeabs.peaks (0.57, 1.23, 26.67 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + HG LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4017 from cnoeabs.peaks (0.69, 1.23, 26.67 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + HG LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 GLU 75 - HG LEU 77 far 0 93 0 - 7.9-9.3 QG1 VAL 66 - HG LEU 77 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (8.51, 0.57, 22.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 77 + QD2 LEU 77 OK 100 100 100 100 3.1-3.5 1143=99, 1142/2.1=82...(13) H LEU 84 - QD2 LEU 77 far 0 93 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (3.84, 0.57, 22.68 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.3-2.6 3995=79, 3994/2.1=55...(15) HA3 GLY 104 - QD2 LEU 77 far 0 87 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4020 from cnoeabs.peaks (1.19, 0.57, 22.68 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.1-2.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (1.71, 0.57, 22.68 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + QD2 LEU 77 OK 100 100 100 100 3.1-3.2 3.1=100 HG3 GLN 42 - QD2 LEU 77 far 0 68 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 4022 from cnoeabs.peaks (1.23, 0.57, 22.68 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (0.57, 0.57, 22.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 77 + QD2 LEU 77 OK 100 100 - 100 Peak 4024 from cnoeabs.peaks (0.69, 0.57, 22.68 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 77 + QD2 LEU 77 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 GLU 75 - QD2 LEU 77 far 0 93 0 - 8.5-9.7 QG1 VAL 66 - QD2 LEU 77 far 0 99 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 4025 from cnoeabs.peaks (8.51, 0.69, 25.71 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 77 + QD1 LEU 77 OK 100 100 100 100 3.2-3.4 1144=100, 1142/2.1=91...(17) H LEU 84 - QD2 LEU 54 far 0 48 0 - 7.8-9.2 H GLU 28 - QD2 LEU 54 far 0 51 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 4026 from cnoeabs.peaks (3.84, 0.69, 25.71 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 77 + QD1 LEU 77 OK 100 100 100 100 3.9-4.0 4.0=100 HA THR 116 - QD2 LEU 54 far 0 54 0 - 8.0-8.7 HA THR 19 - QD2 LEU 54 far 0 55 0 - 8.9-9.7 HA LYS 119 - QD2 LEU 54 far 0 55 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4027 from cnoeabs.peaks (1.19, 0.69, 25.71 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.4-2.6 3.1=100 HB3 LEU 24 - QD2 LEU 54 far 0 29 0 - 5.6-6.3 QG2 VAL 18 - QD2 LEU 54 far 0 47 0 - 6.9-7.3 HB3 LEU 111 - QD2 LEU 54 far 0 36 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4028 from cnoeabs.peaks (1.71, 0.69, 25.71 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.1-2.3 3.1=100 HB3 LEU 55 - QD2 LEU 54 far 3 54 5 - 4.4-4.7 HB2 LEU 91 - QD2 LEU 54 far 0 35 0 - 9.0-9.4 HB3 ARG 71 - QD1 LEU 77 far 0 87 0 - 9.2-11.4 HG3 GLN 42 - QD2 LEU 54 far 0 32 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (1.23, 0.69, 25.71 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 24 - QD2 LEU 54 far 0 47 0 - 5.6-6.3 QG2 VAL 18 - QD2 LEU 54 far 0 29 0 - 6.9-7.3 QG2 THR 19 - QD2 LEU 54 far 0 35 0 - 7.9-9.4 HB3 LEU 111 - QD2 LEU 54 far 0 40 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4030 from cnoeabs.peaks (0.57, 0.69, 25.71 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 77 + QD1 LEU 77 OK 100 100 100 100 2.0-2.1 2.1=100 QG1 VAL 50 - QD2 LEU 54 poor 18 55 85 38 3.5-4.2 8237/1023=19...(4) QD2 LEU 45 - QD2 LEU 54 poor 9 43 85 25 2.9-4.4 6847/8425=10...(4) Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (0.69, 0.69, 25.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 77 + QD1 LEU 77 OK 100 100 - 100 QD2 LEU 54 + QD2 LEU 54 OK 43 43 - 100 Peak 4032 from cnoeabs.peaks (8.07, 4.17, 62.18 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA SER 78 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4033 from cnoeabs.peaks (4.17, 4.17, 62.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 78 + HA SER 78 OK 100 100 - 100 HA ILE 124 + HA ILE 124 OK 34 34 - 100 Peak 4034 from cnoeabs.peaks (4.30, 4.17, 62.18 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 78 + HA SER 78 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 122 - HA ILE 124 far 0 30 0 - 6.4-6.8 HA LYS 65 - HA SER 78 far 0 98 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 4035 from cnoeabs.peaks (4.13, 4.17, 62.18 ppm; 2.47 A): 1 out of 4 assignments used, quality = 0.83: * HB3 SER 78 + HA SER 78 OK 83 100 100 83 2.3-2.7 3.0=54, 1148/2.9=28...(6) HA ALA 98 - HA SER 78 far 0 97 0 - 8.0-8.7 HB3 SER 72 - HA SER 78 far 0 96 0 - 9.0-11.4 HA PHE 83 - HA SER 78 far 0 81 0 - 9.1-10.1 Violated in 16 structures by 0.07 A. Peak 4036 from cnoeabs.peaks (8.07, 4.30, 62.60 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HB2 SER 78 OK 100 100 100 100 2.2-3.6 1147=100, 1148/1.8=84...(8) Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (4.17, 4.30, 62.60 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 78 + HB2 SER 78 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 SER 72 - HB2 SER 78 far 0 60 0 - 6.6-10.4 HA PRO 68 - HB2 SER 78 far 0 85 0 - 8.6-11.4 HA PHE 83 - HB2 SER 78 far 0 83 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (4.30, 4.30, 62.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 78 + HB2 SER 78 OK 100 100 - 100 Peak 4039 from cnoeabs.peaks (4.13, 4.30, 62.60 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * HB3 SER 78 + HB2 SER 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 72 - HB2 SER 78 far 0 96 0 - 6.6-10.4 HA ALA 98 - HB2 SER 78 far 0 97 0 - 9.7-10.7 HA ILE 63 - HB2 SER 78 far 0 97 0 - 9.8-12.4 HA PHE 83 - HB2 SER 78 far 0 81 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4040 from cnoeabs.peaks (8.07, 4.13, 62.60 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HB3 SER 78 OK 100 100 100 100 2.3-3.6 1148=100, 2.9/4035=77...(7) Violated in 0 structures by 0.00 A. Peak 4041 from cnoeabs.peaks (4.17, 4.13, 62.60 ppm; 2.71 A): 1 out of 4 assignments used, quality = 0.92: * HA SER 78 + HB3 SER 78 OK 92 100 100 92 2.3-2.7 3.0=71, 2.9/1148=34...(7) HB3 SER 72 - HB3 SER 78 far 0 60 0 - 6.9-10.8 HA PHE 83 - HB3 SER 78 far 0 83 0 - 9.6-11.9 HA PRO 68 - HB3 SER 78 far 0 85 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4042 from cnoeabs.peaks (4.30, 4.13, 62.60 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 78 + HB3 SER 78 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 65 - HB3 SER 78 far 0 98 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (4.13, 4.13, 62.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 78 + HB3 SER 78 OK 100 100 - 100 Peak 4044 from cnoeabs.peaks (7.84, 4.55, 55.18 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 79 + HA ASN 79 OK 100 100 100 100 2.7-2.9 3.0=100 H PHE 83 + HA ASN 79 OK 84 99 90 95 4.0-5.1 398/6119=48, 1683=39...(11) Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (4.55, 4.55, 55.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 79 + HA ASN 79 OK 100 100 - 100 Peak 4046 from cnoeabs.peaks (2.84, 4.55, 55.18 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + HA ASN 79 OK 100 100 100 100 2.3-2.5 3.0=100 HG CYS 52 + HA ASN 79 OK 20 98 55 37 2.8-7.2 7190/7195=10, ~6955=8...(7) HB2 TYR 67 - HA ASN 79 far 0 100 0 - 5.1-6.6 HB3 TYR 67 - HA ASN 79 far 0 100 0 - 6.8-7.9 HB2 CYS 76 - HA ASN 79 far 0 73 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (3.88, 4.55, 55.18 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 79 + HA ASN 79 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 68 - HA ASN 79 far 0 60 0 - 8.6-9.4 HA ARG 53 - HA ASN 79 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (7.41, 4.55, 55.18 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 79 + HA ASN 79 OK 100 100 100 100 2.7-4.5 4.4=93, 1153/3.0=63...(9) H GLU 75 - HA ASN 79 far 0 97 0 - 8.7-9.6 Violated in 17 structures by 0.09 A. Peak 4049 from cnoeabs.peaks (8.11, 4.55, 55.18 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 79 + HA ASN 79 OK 100 100 100 100 4.0-4.9 4.4=100 H LEU 55 - HA ASN 79 far 0 93 0 - 8.8-10.3 Violated in 1 structures by 0.00 A. Peak 4050 from cnoeabs.peaks (7.84, 2.84, 37.82 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 79 + HB2 ASN 79 OK 100 100 100 100 3.5-3.6 1151=100, 1152/1.8=76...(10) H ASN 79 - HB2 TYR 67 poor 20 100 20 - 4.1-5.6 H PHE 83 - HB2 ASN 79 far 0 99 0 - 4.9-6.2 H ASN 79 - HB3 TYR 67 far 0 100 0 - 5.7-7.2 H PHE 83 - HB2 TYR 67 far 0 98 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (4.55, 2.84, 37.82 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 79 + HB2 ASN 79 OK 100 100 100 100 2.3-2.5 3.0=100 HA ASN 79 - HB2 TYR 67 far 0 100 0 - 5.1-6.6 HA ASN 79 - HB3 TYR 67 far 0 100 0 - 6.8-7.9 HA GLU 82 - HB2 ASN 79 far 0 100 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (2.84, 2.84, 37.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASN 79 + HB2 ASN 79 OK 100 100 - 100 HB3 TYR 67 + HB3 TYR 67 OK 99 99 - 100 HB2 TYR 67 + HB2 TYR 67 OK 99 99 - 100 Peak 4053 from cnoeabs.peaks (3.88, 2.84, 37.82 ppm; 3.91 A): 3 out of 8 assignments used, quality = 1.00: * HB3 ASN 79 + HB2 ASN 79 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 68 + HB3 TYR 67 OK 57 59 100 97 3.1-4.3 4.8=55, ~8296=29...(15) HD2 PRO 68 + HB2 TYR 67 OK 54 59 95 97 4.2-4.8 4.8=55, ~8296=29...(15) HB3 ASN 79 - HB2 TYR 67 far 5 100 5 - 4.8-6.4 HB3 ASN 79 - HB3 TYR 67 far 0 100 0 - 6.3-8.1 HA ARG 53 - HB2 ASN 79 far 0 100 0 - 7.3-8.6 HD2 PRO 68 - HB2 ASN 79 far 0 60 0 - 7.9-8.7 HA ARG 53 - HB2 TYR 67 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 4054 from cnoeabs.peaks (7.41, 2.84, 37.82 ppm; 4.33 A): 3 out of 9 assignments used, quality = 1.00: * HD21 ASN 79 + HB2 ASN 79 OK 100 100 100 100 2.1-3.4 3.5=100 HD21 ASN 79 + HB2 TYR 67 OK 98 100 100 98 3.5-5.0 7206/3.8=49, 661=44...(19) HD21 ASN 79 + HB3 TYR 67 OK 29 100 30 97 4.7-6.7 7206/3.8=49, 661/1.8=37...(17) H GLU 75 - HB3 TYR 67 far 0 97 0 - 6.1-7.4 H GLU 75 - HB2 TYR 67 far 0 97 0 - 6.1-6.9 H SER 72 - HB2 TYR 67 far 0 93 0 - 6.2-7.8 H SER 72 - HB3 TYR 67 far 0 93 0 - 6.2-7.6 H GLU 75 - HB2 ASN 79 far 0 97 0 - 9.0-10.0 H SER 72 - HB2 ASN 79 far 0 95 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (8.11, 2.84, 37.82 ppm; 4.26 A): 3 out of 4 assignments used, quality = 1.00: * HD22 ASN 79 + HB2 ASN 79 OK 100 100 100 100 3.4-4.0 3.5=100 HD22 ASN 79 + HB2 TYR 67 OK 98 100 100 98 1.9-3.3 7207/3.8=54, 4816/2.6=39...(19) HD22 ASN 79 + HB3 TYR 67 OK 97 100 100 97 3.0-5.0 7207/3.8=54, 4816/2.6=39...(17) H LEU 55 - HB2 ASN 79 far 0 93 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 4056 from cnoeabs.peaks (7.84, 3.88, 37.82 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HB3 ASN 79 OK 100 100 100 100 2.5-2.9 3.9=100 H PHE 83 - HB3 ASN 79 far 5 99 5 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 4057 from cnoeabs.peaks (4.55, 3.88, 37.82 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 79 + HB3 ASN 79 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 82 - HB3 ASN 79 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (2.84, 3.88, 37.82 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 79 + HB3 ASN 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG CYS 52 - HB3 ASN 79 poor 10 98 25 39 4.2-7.8 ~6955=13, ~6954=13...(4) HB2 TYR 67 - HB3 ASN 79 far 0 100 0 - 4.8-6.4 HB2 CYS 76 - HB3 ASN 79 far 0 73 0 - 5.9-6.7 HB3 TYR 67 - HB3 ASN 79 far 0 100 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 4059 from cnoeabs.peaks (3.88, 3.88, 37.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 79 + HB3 ASN 79 OK 100 100 - 100 Peak 4060 from cnoeabs.peaks (7.41, 3.88, 37.82 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 79 + HB3 ASN 79 OK 100 100 100 100 2.1-3.5 3.5=100 H GLU 75 - HB3 ASN 79 far 0 97 0 - 7.9-8.8 H SER 72 - HB3 ASN 79 far 0 95 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (8.11, 3.88, 37.82 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 79 + HB3 ASN 79 OK 100 100 100 100 3.4-4.1 3.5=100 H LEU 55 - HB3 ASN 79 far 0 93 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 4062 from cnoeabs.peaks (8.37, 3.64, 66.48 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + HA ILE 80 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4063 from cnoeabs.peaks (3.64, 3.64, 66.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 80 + HA ILE 80 OK 100 100 - 100 Peak 4064 from cnoeabs.peaks (1.92, 3.64, 66.48 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 80 + HA ILE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 81 - HA ILE 80 far 0 93 0 - 5.5-6.6 HB2 LEU 84 - HA ILE 80 far 0 85 0 - 6.1-7.7 HB3 ARG 85 - HA ILE 80 far 0 71 0 - 8.0-10.5 HB2 ARG 85 - HA ILE 80 far 0 71 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (1.27, 3.64, 66.48 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 80 + HA ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 QD1 ILE 80 + HA ILE 80 OK 99 100 100 99 3.8-3.9 2.1/4067=59, 2.1/4066=49...(20) HG LEU 54 - HA ILE 80 far 0 92 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 4066 from cnoeabs.peaks (2.16, 3.64, 66.48 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 80 + HA ILE 80 OK 100 100 100 100 2.5-3.2 4.0=91, 1.8/4067=86...(14) HB VAL 49 - HA ILE 80 far 0 73 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 4067 from cnoeabs.peaks (0.87, 3.64, 66.48 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.99: * HG13 ILE 80 + HA ILE 80 OK 99 100 100 99 2.5-3.2 4.0=63, 1.8/4066=59...(15) QD2 LEU 55 - HA ILE 80 far 0 81 0 - 6.4-7.4 QD2 LEU 114 - HA ILE 80 far 0 89 0 - 6.5-7.4 QG1 VAL 49 - HA ILE 80 far 0 95 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 4068 from cnoeabs.peaks (1.27, 3.64, 66.48 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HA ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 * QD1 ILE 80 + HA ILE 80 OK 99 100 100 99 3.8-3.9 2.1/4067=59, 2.1/4066=49...(20) HG LEU 54 - HA ILE 80 far 0 93 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (8.37, 1.92, 39.17 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HB ILE 80 OK 100 100 100 100 2.5-2.7 3.9=100 H SER 74 - HB ILE 80 far 0 63 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (3.64, 1.92, 39.17 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + HB ILE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 46 - HB ILE 80 far 0 100 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 4071 from cnoeabs.peaks (1.92, 1.92, 39.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 80 + HB ILE 80 OK 100 100 - 100 Peak 4072 from cnoeabs.peaks (1.27, 1.92, 39.17 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (2.16, 1.92, 39.17 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 80 + HB ILE 80 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 73 - HB ILE 80 far 0 65 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 4074 from cnoeabs.peaks (0.87, 1.92, 39.17 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 80 + HB ILE 80 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 114 - HB ILE 80 far 0 89 0 - 8.2-9.1 QD2 LEU 55 - HB ILE 80 far 0 81 0 - 8.5-9.7 QG1 VAL 49 - HB ILE 80 far 0 95 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (1.27, 1.92, 39.17 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.5 3.2=100 QG2 ILE 80 + HB ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (8.37, 1.27, 19.03 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + QG2 ILE 80 OK 100 100 100 100 3.8-3.8 4.0=100 H THR 95 - QG2 ILE 80 far 0 71 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4077 from cnoeabs.peaks (3.64, 1.27, 19.03 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.2-2.4 3.2=100 HA LYS 46 - QG2 ILE 80 far 0 100 0 - 5.1-6.2 HA LEU 111 - QG2 ILE 80 far 0 60 0 - 8.8-9.7 HA LEU 41 - QG2 ILE 80 far 0 99 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (1.92, 1.27, 19.03 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 84 - QG2 ILE 80 far 0 85 0 - 4.4-5.9 HB2 ARG 81 - QG2 ILE 80 far 0 93 0 - 4.6-5.0 HB3 ARG 85 - QG2 ILE 80 far 0 71 0 - 7.1-9.5 HB2 ARG 85 - QG2 ILE 80 far 0 71 0 - 7.3-8.4 HB2 LYS 109 - QG2 ILE 80 far 0 92 0 - 7.3-8.0 HB3 GLU 73 - QG2 ILE 80 far 0 97 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (1.27, 1.27, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 80 + QG2 ILE 80 OK 100 100 - 100 Peak 4080 from cnoeabs.peaks (2.16, 1.27, 19.03 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 HB2 GLU 73 - QG2 ILE 80 far 0 65 0 - 8.7-11.9 HB VAL 49 - QG2 ILE 80 far 0 73 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 4081 from cnoeabs.peaks (0.87, 1.27, 19.03 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 80 + QG2 ILE 80 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 114 - QG2 ILE 80 far 0 89 0 - 5.3-6.0 QD2 LEU 55 - QG2 ILE 80 far 0 81 0 - 6.4-7.3 QG1 VAL 49 - QG2 ILE 80 far 0 95 0 - 8.2-9.1 QD2 LEU 41 - QG2 ILE 80 far 0 83 0 - 8.7-10.7 QD1 LEU 59 - QG2 ILE 80 far 0 65 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (1.27, 1.27, 19.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 80 + QG2 ILE 80 OK 100 100 - 100 Reference assignment not found: QD1 ILE 80 - QG2 ILE 80 Peak 4083 from cnoeabs.peaks (8.37, 2.16, 29.65 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 80 + HG12 ILE 80 OK 100 100 100 100 1.9-3.2 1159=100, 1160/1.8=84...(16) H SER 74 + HB2 GLU 73 OK 33 34 100 99 2.5-4.2 4.2=95, 349/1.8=54...(6) H ILE 80 - HB2 GLU 73 far 0 65 0 - 9.2-12.4 H SER 74 - HG12 ILE 80 far 0 63 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (3.64, 2.16, 29.65 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * HA ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.5-3.2 4.0=100 HA LYS 46 + HG12 ILE 80 OK 54 100 60 89 5.1-6.3 8585/2.1=59, 4091/1.8=34...(7) HA LYS 46 - HB2 GLU 73 far 0 65 0 - 8.1-11.9 HD2 PRO 70 - HG12 ILE 80 far 0 71 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 4085 from cnoeabs.peaks (1.92, 2.16, 29.65 ppm; 3.37 A): 2 out of 9 assignments used, quality = 1.00: * HB ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 73 + HB2 GLU 73 OK 59 59 100 100 1.8-1.8 1.8=100 HB3 MET 11 - HB3 GLU 15 far 3 64 5 - 3.1-11.3 HB2 ARG 81 - HG12 ILE 80 far 0 93 0 - 5.7-7.9 HB3 GLU 73 - HG12 ILE 80 far 0 97 0 - 8.2-11.5 HB2 LEU 84 - HG12 ILE 80 far 0 85 0 - 8.3-10.1 HB2 GLU 38 - HB3 GLU 15 far 0 49 0 - 8.8-11.3 HB ILE 80 - HB2 GLU 73 far 0 65 0 - 8.8-12.5 HB3 PRO 30 - HB3 GLU 15 far 0 39 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (1.27, 2.16, 29.65 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 19 - HB3 GLU 15 far 0 61 0 - 5.3-7.5 QD1 ILE 80 - HB2 GLU 73 far 0 65 0 - 6.2-9.1 QG2 ILE 80 - HB2 GLU 73 far 0 65 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (2.16, 2.16, 29.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + HG12 ILE 80 OK 100 100 - 100 HB3 GLU 15 + HB3 GLU 15 OK 38 38 - 100 HB2 GLU 73 + HB2 GLU 73 OK 35 35 - 100 Peak 4088 from cnoeabs.peaks (0.87, 2.16, 29.65 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 80 + HG12 ILE 80 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 41 - HB3 GLU 15 far 0 48 0 - 6.2-7.7 QD2 LEU 114 - HG12 ILE 80 far 0 89 0 - 7.2-8.9 QG1 VAL 49 - HG12 ILE 80 far 0 95 0 - 7.5-8.7 HG13 ILE 80 - HB2 GLU 73 far 0 65 0 - 8.4-13.1 QD2 LEU 55 - HG12 ILE 80 far 0 81 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 4089 from cnoeabs.peaks (1.27, 2.16, 29.65 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 80 + HG12 ILE 80 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 THR 19 - HB3 GLU 15 far 0 60 0 - 5.3-7.5 QD1 ILE 80 - HB2 GLU 73 far 0 65 0 - 6.2-9.1 QG2 ILE 80 - HB2 GLU 73 far 0 65 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (8.37, 0.87, 29.65 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HG13 ILE 80 OK 100 100 100 100 1.9-3.8 1160=100, 1159/1.8=95...(13) H SER 74 - HG13 ILE 80 far 0 63 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (3.64, 0.87, 29.65 ppm; 4.82 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.5-3.2 4.0=100 HA LYS 46 + HG13 ILE 80 OK 85 100 95 89 4.5-6.2 8585/2.1=63, 4084/1.8=29...(7) HD2 PRO 70 - HG13 ILE 80 far 0 71 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (1.92, 0.87, 29.65 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 81 - HG13 ILE 80 far 0 93 0 - 5.7-8.2 HB3 GLU 73 - HG13 ILE 80 far 0 97 0 - 7.7-12.6 HB2 LEU 84 - HG13 ILE 80 far 0 85 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 4093 from cnoeabs.peaks (1.27, 0.87, 29.65 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4094 from cnoeabs.peaks (2.16, 0.87, 29.65 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + HG13 ILE 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 49 - HG13 ILE 80 far 0 73 0 - 7.9-9.7 HB2 GLU 73 - HG13 ILE 80 far 0 65 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 4095 from cnoeabs.peaks (0.87, 0.87, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 80 + HG13 ILE 80 OK 100 100 - 100 Peak 4096 from cnoeabs.peaks (1.27, 0.87, 29.65 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 80 + HG13 ILE 80 OK 100 100 100 100 2.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (8.37, 1.27, 14.08 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.8-3.6 1159/2.1=73, 1160/2.1=68...(15) H SER 74 - QD1 ILE 80 far 0 63 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 4098 from cnoeabs.peaks (3.64, 1.27, 14.08 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 80 + QD1 ILE 80 OK 100 100 100 100 3.8-3.9 4.1=78, 4067/2.1=77...(20) HA LYS 46 + QD1 ILE 80 OK 97 100 100 97 3.0-4.1 6860/7417=47...(13) HD2 PRO 70 - QD1 ILE 80 far 0 71 0 - 8.2-9.8 HA LEU 41 - QD1 ILE 80 far 0 99 0 - 9.7-10.5 HA LEU 111 - QD1 ILE 80 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (1.92, 1.27, 14.08 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.1-2.5 3.2=100 HB2 ARG 81 - QD1 ILE 80 far 0 93 0 - 5.5-6.8 HB3 GLU 73 - QD1 ILE 80 far 0 97 0 - 5.8-8.6 HB2 LEU 84 - QD1 ILE 80 far 0 85 0 - 7.4-8.8 HB2 LYS 109 - QD1 ILE 80 far 0 92 0 - 9.1-9.9 HB3 ARG 85 - QD1 ILE 80 far 0 71 0 - 9.5-11.8 HB2 ARG 85 - QD1 ILE 80 far 0 71 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (1.27, 1.27, 14.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 80 + QD1 ILE 80 OK 100 100 - 100 Reference assignment not found: QG2 ILE 80 - QD1 ILE 80 Peak 4101 from cnoeabs.peaks (2.16, 1.27, 14.08 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 73 - QD1 ILE 80 far 0 65 0 - 6.2-9.1 HB VAL 49 - QD1 ILE 80 far 0 73 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 4102 from cnoeabs.peaks (0.87, 1.27, 14.08 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 80 + QD1 ILE 80 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 114 - QD1 ILE 80 far 0 89 0 - 6.7-7.5 QG1 VAL 49 - QD1 ILE 80 far 0 95 0 - 7.6-8.5 QD2 LEU 55 - QD1 ILE 80 far 0 81 0 - 8.4-9.3 QD2 LEU 41 - QD1 ILE 80 far 0 83 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 4103 from cnoeabs.peaks (1.27, 1.27, 14.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 80 + QD1 ILE 80 OK 100 100 - 100 Peak 4104 from cnoeabs.peaks (9.06, 3.99, 60.41 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HA ARG 81 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (3.99, 3.99, 60.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HA ARG 81 OK 100 100 - 100 Peak 4106 from cnoeabs.peaks (1.91, 3.99, 60.41 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: * HB2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 84 + HA ARG 81 OK 80 83 100 96 2.7-4.0 2.1/7433=56, 3.0/6136=36...(12) HB2 LEU 84 + HA ARG 81 OK 62 100 65 96 2.6-4.8 1.8/6136=45, 3.1/7433=43...(10) HB ILE 80 - HA ARG 81 poor 20 93 25 84 4.0-4.3 5740/2.9=34, 2.1/7409=33...(9) HB2 GLU 64 - HA ARG 81 far 0 60 0 - 9.4-13.2 HB3 GLU 64 - HA ARG 81 far 0 65 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (2.05, 3.99, 60.41 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 64 - HA ARG 81 far 0 83 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (1.58, 3.99, 60.41 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.1-3.7 4.0=97, 3.0/4145=49...(18) * HG2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.6-3.8 4.0=97, 3.0/4145=49...(18) Violated in 0 structures by 0.00 A. Peak 4109 from cnoeabs.peaks (1.58, 3.99, 60.41 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.1-3.7 4.0=97, 3.0/4145=49...(18) HG2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.6-3.8 4.0=97, 3.0/4145=49...(18) Violated in 0 structures by 0.00 A. Peak 4110 from cnoeabs.peaks (3.20, 3.99, 60.41 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.1-4.6 4.7=100 HB3 PHE 83 - HA ARG 81 far 0 99 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (3.13, 3.99, 60.41 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 81 + HA ARG 81 OK 100 100 100 100 2.1-5.0 4.7=100 HB3 CYS 52 - HA ARG 81 far 0 93 0 - 7.9-10.2 HB3 ASP 100 - HA ARG 81 far 0 93 0 - 9.5-12.1 HB3 CYS 76 - HA ARG 81 far 0 90 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4112 from cnoeabs.peaks (9.06, 1.91, 29.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.1-3.6 4.0=84, 1165/1.8=74...(15) H ARG 81 - HB3 GLU 73 far 0 99 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 4113 from cnoeabs.peaks (3.99, 1.91, 29.62 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4114 from cnoeabs.peaks (1.91, 1.91, 29.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 81 + HB2 ARG 81 OK 100 100 - 100 HB3 GLU 73 + HB3 GLU 73 OK 99 99 - 100 Peak 4115 from cnoeabs.peaks (2.05, 1.91, 29.62 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 70 - HB3 GLU 73 far 0 95 0 - 8.6-10.6 HG2 GLU 64 - HB2 ARG 81 far 0 83 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (1.58, 1.91, 29.62 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 * HG2 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (1.58, 1.91, 29.62 ppm; 3.33 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4118 from cnoeabs.peaks (3.20, 1.91, 29.62 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.1-2.9 3.5=100 HB3 PHE 83 - HB2 ARG 81 far 0 99 0 - 7.5-8.5 HD2 ARG 81 - HB3 GLU 73 far 0 99 0 - 8.7-14.1 HD3 ARG 71 - HB3 GLU 73 far 0 90 0 - 9.1-12.1 HD2 ARG 71 - HB3 GLU 73 far 0 81 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 4119 from cnoeabs.peaks (3.13, 1.91, 29.62 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 81 + HB2 ARG 81 OK 100 100 100 100 2.2-3.5 3.5=100 HB3 CYS 76 - HB3 GLU 73 far 0 88 0 - 5.1-7.9 HB3 CYS 52 - HB2 ARG 81 far 0 93 0 - 8.2-11.0 HB3 CYS 76 - HB2 ARG 81 far 0 90 0 - 8.6-11.1 HD3 ARG 81 - HB3 GLU 73 far 0 99 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (9.06, 2.05, 29.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.5-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (3.99, 2.05, 29.62 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 107 - HB2 GLN 105 far 0 32 0 - 7.8-8.2 HA THR 62 - HB2 GLU 56 far 0 93 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 4122 from cnoeabs.peaks (1.91, 2.05, 29.62 ppm; 3.35 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 80 - HB3 ARG 81 far 0 93 0 - 4.5-5.8 HB2 LEU 84 - HB3 ARG 81 far 0 100 0 - 4.6-7.3 HG LEU 55 - HB2 GLU 56 far 0 64 0 - 4.9-5.7 HG LEU 84 - HB3 ARG 81 far 0 83 0 - 5.1-6.6 HG LEU 58 - HB2 GLU 56 far 0 64 0 - 6.8-7.2 HB3 GLU 64 - HB3 ARG 81 far 0 65 0 - 7.2-11.6 HB2 GLU 64 - HB3 ARG 81 far 0 60 0 - 7.7-13.0 HB VAL 50 - HB2 GLU 56 far 0 66 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (2.05, 2.05, 29.62 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 81 + HB3 ARG 81 OK 100 100 - 100 HB2 GLU 56 + HB2 GLU 56 OK 86 86 - 100 HB2 GLN 105 + HB2 GLN 105 OK 22 22 - 100 Peak 4124 from cnoeabs.peaks (1.58, 2.05, 29.62 ppm; 3.96 A): 4 out of 5 assignments used, quality = 1.00: HG3 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 * HG2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 63 + HB2 GLU 56 OK 37 68 55 97 4.2-5.2 7133/1033=29, 3521=24...(22) HG2 ARG 57 + HB2 GLU 56 OK 34 94 55 67 4.2-6.7 1041/259=46, 2.9/4127=12...(7) HG12 ILE 63 - HB3 ARG 81 far 0 78 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (1.58, 2.05, 29.62 ppm; 3.96 A): 4 out of 5 assignments used, quality = 1.00: * HG3 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 63 + HB2 GLU 56 OK 37 68 55 97 4.2-5.2 7133/1033=29, 3521=24...(22) HG2 ARG 57 + HB2 GLU 56 OK 34 94 55 67 4.2-6.7 1041/259=46, 2.9/4127=12...(7) HG12 ILE 63 - HB3 ARG 81 far 0 78 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 4126 from cnoeabs.peaks (3.20, 2.05, 29.62 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.4-3.8 3.5=100 HD2 ARG 53 - HB2 GLU 56 poor 7 61 35 32 3.7-6.2 5.3/6066=25, 6969/8217=8 HB3 PHE 83 - HB3 ARG 81 far 0 99 0 - 7.6-8.6 HB3 PHE 83 - HB2 GLU 56 far 0 91 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 4127 from cnoeabs.peaks (3.13, 2.05, 29.62 ppm; 4.53 A): 2 out of 7 assignments used, quality = 1.00: * HD3 ARG 81 + HB3 ARG 81 OK 100 100 100 100 2.6-4.0 3.5=100 HD3 ARG 57 + HB2 GLU 56 OK 32 92 50 69 5.0-6.5 1044/259=53, 2.9/4124=9...(6) HB3 ASP 100 - HB2 GLN 105 far 5 32 15 - 4.8-6.4 HB3 CYS 52 - HB2 GLU 56 far 0 84 0 - 5.5-8.3 HB3 CYS 52 - HB3 ARG 81 far 0 93 0 - 7.8-11.5 HB2 PHE 107 - HB2 GLN 105 far 0 28 0 - 8.0-8.6 HB3 CYS 76 - HB3 ARG 81 far 0 90 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (9.06, 1.58, 29.66 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-4.6 1165/2.9=73, 4112/2.9=73...(12) H ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.6-4.5 1165/2.9=73, 4112/2.9=73...(12) Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (3.99, 1.58, 29.66 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.1-3.7 4.0=100 * HA ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (1.91, 1.58, 29.66 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: HB2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 * HB2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 84 - HG3 ARG 81 poor 20 100 20 - 3.2-6.6 HB ILE 80 - HG2 ARG 81 far 5 93 5 - 3.3-6.7 HB ILE 80 - HG3 ARG 81 far 5 93 5 - 4.0-6.8 HG LEU 84 - HG3 ARG 81 far 0 83 0 - 4.4-6.8 HB2 LEU 84 - HG2 ARG 81 far 0 100 0 - 4.7-7.7 HG LEU 84 - HG2 ARG 81 far 0 83 0 - 5.3-7.4 HB2 GLU 64 - HG3 ARG 81 far 0 60 0 - 7.2-12.6 HB2 GLU 64 - HG2 ARG 81 far 0 60 0 - 7.2-12.4 HB3 GLU 64 - HG2 ARG 81 far 0 65 0 - 7.9-13.1 HB3 GLU 64 - HG3 ARG 81 far 0 65 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (2.05, 1.58, 29.66 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 64 - HG3 ARG 81 far 0 83 0 - 7.2-14.0 HG2 GLU 64 - HG2 ARG 81 far 0 83 0 - 7.3-13.7 Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 * HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Peak 4133 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Reference assignment not found: HG3 ARG 81 - HG2 ARG 81 Peak 4134 from cnoeabs.peaks (3.20, 1.58, 29.66 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 83 - HG2 ARG 81 far 0 99 0 - 7.2-9.8 HB3 PHE 83 - HG3 ARG 81 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 4135 from cnoeabs.peaks (3.13, 1.58, 29.66 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 52 - HG2 ARG 81 far 0 93 0 - 7.5-12.5 HB3 CYS 76 - HG3 ARG 81 far 0 90 0 - 8.6-13.1 HB3 CYS 52 - HG3 ARG 81 far 0 93 0 - 8.7-12.1 HB3 CYS 76 - HG2 ARG 81 far 0 90 0 - 8.8-12.4 HB3 ASP 100 - HG3 ARG 81 far 0 93 0 - 9.4-13.7 HB3 ASP 100 - HG2 ARG 81 far 0 93 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 4136 from cnoeabs.peaks (9.06, 1.58, 29.66 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: H ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.2-4.6 1165/2.9=73, 4112/2.9=73...(12) * H ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.6-4.5 1165/2.9=73, 4112/2.9=73...(12) Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (3.99, 1.58, 29.66 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.1-3.7 4.0=100 HA ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4138 from cnoeabs.peaks (1.91, 1.58, 29.66 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: * HB2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 84 - HG3 ARG 81 poor 20 100 20 - 3.2-6.6 HB ILE 80 - HG2 ARG 81 far 5 93 5 - 3.3-6.7 HB ILE 80 - HG3 ARG 81 far 5 93 5 - 4.0-6.8 HG LEU 84 - HG3 ARG 81 far 0 83 0 - 4.4-6.8 HB2 LEU 84 - HG2 ARG 81 far 0 100 0 - 4.7-7.7 HG LEU 84 - HG2 ARG 81 far 0 83 0 - 5.3-7.4 HB2 GLU 64 - HG3 ARG 81 far 0 60 0 - 7.2-12.6 HB2 GLU 64 - HG2 ARG 81 far 0 60 0 - 7.2-12.4 HB3 GLU 64 - HG2 ARG 81 far 0 65 0 - 7.9-13.1 HB3 GLU 64 - HG3 ARG 81 far 0 65 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 4139 from cnoeabs.peaks (2.05, 1.58, 29.66 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLU 64 - HG3 ARG 81 far 0 83 0 - 7.2-14.0 HG2 GLU 64 - HG2 ARG 81 far 0 83 0 - 7.3-13.7 Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Reference assignment not found: HG2 ARG 81 - HG3 ARG 81 Peak 4141 from cnoeabs.peaks (1.58, 1.58, 29.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 81 + HG3 ARG 81 OK 100 100 - 100 HG2 ARG 81 + HG2 ARG 81 OK 100 100 - 100 Peak 4142 from cnoeabs.peaks (3.20, 1.58, 29.66 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 * HD2 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 83 - HG2 ARG 81 far 0 99 0 - 7.2-9.8 HB3 PHE 83 - HG3 ARG 81 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (3.13, 1.58, 29.66 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 81 + HG3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 81 + HG2 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 CYS 52 - HG2 ARG 81 far 0 93 0 - 7.5-12.5 HB3 CYS 76 - HG3 ARG 81 far 0 90 0 - 8.6-13.1 HB3 CYS 52 - HG3 ARG 81 far 0 93 0 - 8.7-12.1 HB3 CYS 76 - HG2 ARG 81 far 0 90 0 - 8.8-12.4 HB3 ASP 100 - HG3 ARG 81 far 0 93 0 - 9.4-13.7 HB3 ASP 100 - HG2 ARG 81 far 0 93 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (9.06, 3.20, 43.31 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HD2 ARG 81 OK 100 100 100 100 3.7-4.8 1168=81, 4112/4146=74...(12) Violated in 5 structures by 0.01 A. Peak 4145 from cnoeabs.peaks (3.99, 3.20, 43.31 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.1-4.6 4.7=92, 3.0/4146=82...(18) Violated in 4 structures by 0.01 A. Peak 4146 from cnoeabs.peaks (1.91, 3.20, 43.31 ppm; 3.48 A): 1 out of 14 assignments used, quality = 1.00: * HB2 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.1-2.9 3.5=98, 4154/1.8=73...(10) HB ILE 80 - HD2 ARG 81 far 5 93 5 - 4.3-7.0 HG LEU 84 - HD2 ARG 81 far 0 83 0 - 4.4-8.5 HB2 LEU 84 - HD2 ARG 81 far 0 100 0 - 4.6-8.6 HB VAL 50 - HD2 ARG 53 far 0 37 0 - 6.9-8.9 HG LEU 55 - HD2 ARG 53 far 0 35 0 - 7.5-10.1 HB2 GLU 64 - HD2 ARG 81 far 0 60 0 - 8.4-14.5 HB3 GLU 64 - HD2 ARG 81 far 0 65 0 - 8.5-14.3 HB3 GLU 73 - HD2 ARG 81 far 0 100 0 - 8.7-14.1 HB3 GLU 73 - HD3 ARG 71 far 0 55 0 - 9.1-12.1 HG LEU 58 - HD2 ARG 53 far 0 35 0 - 9.3-11.0 HB2 LEU 21 - HD2 ARG 53 far 0 44 0 - 9.4-12.5 HB3 GLU 73 - HD2 ARG 71 far 0 48 0 - 9.4-12.0 HB3 GLU 64 - HD2 ARG 53 far 0 31 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 4147 from cnoeabs.peaks (2.05, 3.20, 43.31 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.4-3.8 3.5=100 HB2 GLU 56 - HD2 ARG 53 far 8 51 15 - 3.7-6.2 HG3 PRO 70 - HD3 ARG 71 far 5 51 10 - 4.5-7.5 HG3 PRO 70 - HD2 ARG 71 far 0 44 0 - 5.3-7.8 HB ILE 63 - HD2 ARG 53 far 0 51 0 - 5.4-9.3 HB2 ARG 57 - HD2 ARG 53 far 0 41 0 - 7.6-9.1 HG2 GLU 64 - HD2 ARG 81 far 0 83 0 - 9.1-15.6 HG3 PRO 70 - HD2 ARG 53 far 0 52 0 - 9.2-13.3 HG3 PRO 60 - HD2 ARG 53 far 0 56 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (1.58, 3.20, 43.31 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 63 - HD2 ARG 53 far 0 38 0 - 4.9-9.4 HG2 ARG 57 - HD2 ARG 53 far 0 57 0 - 5.3-10.2 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (1.58, 3.20, 43.31 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 * HG3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 63 - HD2 ARG 53 far 0 38 0 - 4.9-9.4 HG2 ARG 57 - HD2 ARG 53 far 0 57 0 - 5.3-10.2 Violated in 0 structures by 0.00 A. Peak 4150 from cnoeabs.peaks (3.20, 3.20, 43.31 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 ARG 81 + HD2 ARG 81 OK 100 100 - 100 HD3 ARG 71 + HD3 ARG 71 OK 46 46 - 100 HD2 ARG 71 + HD2 ARG 71 OK 34 34 - 100 HD2 ARG 53 + HD2 ARG 53 OK 34 34 - 100 Peak 4151 from cnoeabs.peaks (3.13, 3.20, 43.31 ppm; 2.43 A): 1 out of 7 assignments used, quality = 1.00: * HD3 ARG 81 + HD2 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 52 - HD2 ARG 53 far 2 49 5 - 3.1-8.1 HD3 ARG 57 - HD2 ARG 53 far 0 56 0 - 5.0-8.1 HB3 CYS 76 - HD3 ARG 71 far 0 45 0 - 7.6-12.1 HB3 CYS 76 - HD2 ARG 71 far 0 39 0 - 8.4-11.2 HB3 CYS 76 - HD2 ARG 81 far 0 90 0 - 9.4-12.0 HB3 ASP 100 - HD2 ARG 81 far 0 93 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4152 from cnoeabs.peaks (9.06, 3.13, 43.31 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HD3 ARG 81 OK 100 100 100 100 3.9-5.0 1169=97, 4144/1.8=85...(9) Violated in 2 structures by 0.01 A. Peak 4153 from cnoeabs.peaks (3.99, 3.13, 43.31 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.1-5.0 4.7=100 Violated in 3 structures by 0.01 A. Peak 4154 from cnoeabs.peaks (1.91, 3.13, 43.31 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.99: * HB2 ARG 81 + HD3 ARG 81 OK 99 100 100 99 2.2-3.5 3.5=95, 4146/1.8=71...(7) HB2 LEU 84 - HD3 ARG 81 far 10 100 10 - 4.0-9.1 HG LEU 84 - HD3 ARG 81 far 0 83 0 - 4.5-8.4 HB ILE 80 - HD3 ARG 81 far 0 93 0 - 4.7-7.5 HB2 GLU 64 - HD3 ARG 81 far 0 60 0 - 6.7-14.6 HB3 GLU 64 - HD3 ARG 81 far 0 65 0 - 6.9-14.6 HB3 GLU 73 - HD3 ARG 81 far 0 100 0 - 8.9-13.9 Violated in 2 structures by 0.00 A. Peak 4155 from cnoeabs.peaks (2.05, 3.13, 43.31 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.6-4.0 3.5=100 HG2 GLU 64 - HD3 ARG 81 far 0 83 0 - 7.9-16.0 Violated in 0 structures by 0.00 A. Peak 4156 from cnoeabs.peaks (1.58, 3.13, 43.31 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 124 - HD2 ARG 92 far 0 26 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (1.58, 3.13, 43.31 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 124 - HD2 ARG 92 far 0 26 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 4158 from cnoeabs.peaks (3.20, 3.13, 43.31 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 81 + HD3 ARG 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 83 - HD3 ARG 81 far 0 99 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (3.13, 3.13, 43.31 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 81 + HD3 ARG 81 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 39 39 - 100 HD3 ARG 92 + HD3 ARG 92 OK 37 37 - 100 Peak 4160 from cnoeabs.peaks (8.45, 4.54, 58.64 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 82 + HA GLU 82 OK 100 100 100 100 2.8-2.9 2.9=100 H ILE 63 - HA GLU 82 far 0 98 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4161 from cnoeabs.peaks (4.54, 4.54, 58.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 82 + HA GLU 82 OK 100 100 - 100 Peak 4162 from cnoeabs.peaks (2.34, 4.54, 58.64 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 82 + HA GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HA GLU 82 far 0 73 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (2.34, 4.54, 58.64 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 82 + HA GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HA GLU 82 far 0 73 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 4164 from cnoeabs.peaks (2.52, 4.54, 58.64 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 82 + HA GLU 82 OK 100 100 100 100 2.4-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (2.95, 4.54, 58.64 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 82 + HA GLU 82 OK 100 100 100 100 2.3-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 4166 from cnoeabs.peaks (8.45, 2.34, 28.65 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.1-3.0 3.7=100 H GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.2-3.6 3.7=100 H ILE 63 - HB3 GLU 82 far 0 98 0 - 5.8-9.0 H ILE 63 - HB2 GLU 82 far 0 98 0 - 6.6-9.0 H LEU 51 - HG2 PRO 70 far 0 69 0 - 7.9-9.5 H LEU 51 - HB2 GLU 82 far 0 73 0 - 8.0-10.7 H LEU 51 - HB3 GLU 82 far 0 73 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (4.54, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: * HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.5-4.1 6122=43, 6119/3.7=41...(13) HA ASN 79 + HB3 GLU 82 OK 83 100 90 93 2.5-4.8 6122=43, 6119/3.7=41...(13) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 * HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Peak 4169 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Reference assignment not found: HB3 GLU 82 - HB2 GLU 82 Peak 4170 from cnoeabs.peaks (2.52, 2.34, 28.65 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.2-2.9 3.0=100 * HG2 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 46 - HG2 PRO 70 far 0 76 0 - 6.3-10.8 Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (2.95, 2.34, 28.65 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4172 from cnoeabs.peaks (8.45, 2.34, 28.65 ppm; 4.25 A): 2 out of 7 assignments used, quality = 1.00: H GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.1-3.0 3.7=100 * H GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.2-3.6 3.7=100 H ILE 63 - HB3 GLU 82 far 0 98 0 - 5.8-9.0 H ILE 63 - HB2 GLU 82 far 0 98 0 - 6.6-9.0 H LEU 51 - HG2 PRO 70 far 0 69 0 - 7.9-9.5 H LEU 51 - HB2 GLU 82 far 0 73 0 - 8.0-10.7 H LEU 51 - HB3 GLU 82 far 0 73 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 4173 from cnoeabs.peaks (4.54, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 * HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.5-4.1 6122=43, 6119/3.7=41...(13) HA ASN 79 + HB3 GLU 82 OK 83 100 90 93 2.5-4.8 6122=43, 6119/3.7=41...(13) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Reference assignment not found: HB2 GLU 82 - HB3 GLU 82 Peak 4175 from cnoeabs.peaks (2.34, 2.34, 28.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 82 + HB3 GLU 82 OK 100 100 - 100 HB2 GLU 82 + HB2 GLU 82 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 95 95 - 100 Peak 4176 from cnoeabs.peaks (2.52, 2.34, 28.65 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 46 - HG2 PRO 70 far 0 76 0 - 6.3-10.8 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (2.95, 2.34, 28.65 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4178 from cnoeabs.peaks (8.45, 2.52, 35.00 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + HG2 GLU 82 OK 100 100 100 100 3.6-4.6 1174=100, 1175/1.8=96...(9) H ILE 63 - HG2 GLU 82 far 0 98 0 - 6.0-7.6 H LEU 51 - HG2 GLU 82 far 0 73 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 4179 from cnoeabs.peaks (4.54, 2.52, 35.00 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.9 4.1=100 HA ASN 79 + HG2 GLU 82 OK 76 100 80 95 3.7-5.7 6119/1174=54...(10) Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (2.34, 2.52, 35.00 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.2-2.9 3.0=100 * HB2 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HG2 GLU 82 far 0 73 0 - 6.4-8.4 HB2 LEU 54 - HG2 GLU 82 far 0 98 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (2.34, 2.52, 35.00 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 GLU 82 + HG2 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 56 - HG2 GLU 82 far 0 73 0 - 6.4-8.4 HB2 LEU 54 - HG2 GLU 82 far 0 98 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4182 from cnoeabs.peaks (2.52, 2.52, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 82 + HG2 GLU 82 OK 100 100 - 100 Peak 4183 from cnoeabs.peaks (2.95, 2.52, 35.00 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 82 + HG2 GLU 82 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4184 from cnoeabs.peaks (8.45, 2.95, 35.00 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.1-4.4 1175=100, 1174/1.8=91...(10) H ILE 63 - HG3 GLU 82 far 0 98 0 - 6.0-9.0 H LEU 51 - HG3 GLU 82 far 0 73 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (4.54, 2.95, 35.00 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.7 4.1=100 HA ASN 79 + HG3 GLU 82 OK 87 100 95 92 2.4-5.7 6119/1175=53...(9) Violated in 0 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (2.34, 2.95, 35.00 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 56 - HG3 GLU 82 far 0 73 0 - 6.3-9.7 HB2 LEU 54 - HG3 GLU 82 far 0 98 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 4187 from cnoeabs.peaks (2.34, 2.95, 35.00 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 82 + HG3 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 56 - HG3 GLU 82 far 0 73 0 - 6.3-9.7 HB2 LEU 54 - HG3 GLU 82 far 0 98 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 4188 from cnoeabs.peaks (2.52, 2.95, 35.00 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 82 + HG3 GLU 82 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4189 from cnoeabs.peaks (2.95, 2.95, 35.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 82 + HG3 GLU 82 OK 100 100 - 100 Peak 4190 from cnoeabs.peaks (7.84, 4.15, 61.33 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HA PHE 83 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 88 - HA PHE 83 far 0 93 0 - 6.0-6.7 H ASN 79 - HA PHE 83 far 0 99 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 4191 from cnoeabs.peaks (4.15, 4.15, 61.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 83 + HA PHE 83 OK 100 100 - 100 Peak 4192 from cnoeabs.peaks (3.52, 4.15, 61.33 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 83 + HA PHE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 84 + HA PHE 83 OK 88 90 100 98 4.7-4.7 1702/6148=45...(12) Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (3.21, 4.15, 61.33 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 83 + HA PHE 83 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 ARG 81 - HA PHE 83 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (7.11, 4.15, 61.33 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 83 + HA PHE 83 OK 100 100 100 100 2.2-3.1 3.7=100 H LEU 93 - HA PHE 83 far 0 78 0 - 9.8-10.9 HE ARG 53 - HA PHE 83 far 0 76 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 4197 from cnoeabs.peaks (7.84, 3.52, 38.12 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.2-2.6 1178=100, 1179/1.8=88...(10) H ASN 79 - HB2 PHE 83 far 0 99 0 - 7.1-8.1 H GLY 88 - HB2 PHE 83 far 0 93 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (4.15, 3.52, 38.12 ppm; 4.26 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 83 + HB2 PHE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 113 - HB2 PHE 83 far 0 100 0 - 6.5-8.2 HA ALA 98 - HB2 PHE 83 far 0 97 0 - 7.1-7.9 HA ILE 63 - HB2 PHE 83 far 0 97 0 - 7.6-9.2 HA SER 78 - HB2 PHE 83 far 0 83 0 - 8.2-8.9 HB3 SER 78 - HB2 PHE 83 far 0 81 0 - 9.3-10.9 HA GLU 56 - HB2 PHE 83 far 0 81 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4199 from cnoeabs.peaks (3.52, 3.52, 38.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 83 + HB2 PHE 83 OK 100 100 - 100 Peak 4200 from cnoeabs.peaks (3.21, 3.52, 38.12 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 83 + HB2 PHE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 81 - HB2 PHE 83 far 0 99 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (7.11, 3.52, 38.12 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 83 + HB2 PHE 83 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 4204 from cnoeabs.peaks (7.84, 3.21, 38.12 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.5-2.9 1179=100, 1178/1.8=89...(9) H ASN 79 - HB3 PHE 83 far 0 99 0 - 7.1-8.4 H GLY 88 - HB3 PHE 83 far 0 93 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (4.15, 3.21, 38.12 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.3-2.5 3.0=100 HA ILE 63 - HB3 PHE 83 far 0 97 0 - 6.5-8.2 HB2 SER 113 - HB3 PHE 83 far 0 100 0 - 7.4-9.2 HA GLU 56 - HB3 PHE 83 far 0 81 0 - 7.9-8.9 HA ALA 98 - HB3 PHE 83 far 0 97 0 - 8.4-9.6 HA SER 78 - HB3 PHE 83 far 0 83 0 - 8.6-9.7 HB3 SER 78 - HB3 PHE 83 far 0 81 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 4206 from cnoeabs.peaks (3.52, 3.21, 38.12 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 83 + HB3 PHE 83 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 84 - HB3 PHE 83 far 0 90 0 - 5.6-5.7 HB2 ASP 47 - HB3 PHE 83 far 0 68 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 4207 from cnoeabs.peaks (3.21, 3.21, 38.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 83 + HB3 PHE 83 OK 100 100 - 100 Peak 4210 from cnoeabs.peaks (7.11, 3.21, 38.12 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 83 + HB3 PHE 83 OK 100 100 100 100 2.3-2.7 2.5=100 HE ARG 53 - HB3 PHE 83 far 0 76 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 4232 from cnoeabs.peaks (8.49, 3.50, 57.68 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + HA LEU 84 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4233 from cnoeabs.peaks (3.50, 3.50, 57.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 4234 from cnoeabs.peaks (1.90, 3.50, 57.68 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 84 + HA LEU 84 OK 92 92 100 100 2.9-3.2 2.1/4237=78, 4.3=60...(18) HB2 ARG 81 - HA LEU 84 far 0 100 0 - 7.3-8.6 HG LEU 55 - HA LEU 84 far 0 85 0 - 7.7-8.8 HB ILE 80 - HA LEU 84 far 0 85 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (1.31, 3.50, 57.68 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-3.0 3.0=100 HG CYS 87 + HA LEU 84 OK 64 100 75 85 2.4-5.4 7525/1702=41...(6) HG LEU 54 - HA LEU 84 far 0 60 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.89, 3.50, 57.68 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.9-3.2 2.1/4237=78, 4.3=60...(18) HB2 LEU 84 + HA LEU 84 OK 92 92 100 100 2.4-3.0 3.0=100 HB2 ARG 81 - HA LEU 84 far 0 83 0 - 7.3-8.6 HG LEU 55 - HA LEU 84 far 0 100 0 - 7.7-8.8 HB3 LYS 109 - HA LEU 84 far 0 78 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4237 from cnoeabs.peaks (0.14, 3.50, 57.68 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * QD2 LEU 84 + HA LEU 84 OK 99 100 100 99 2.0-2.8 4261=58, 1188/2.9=40...(25) QD2 LEU 51 - HA LEU 84 far 0 83 0 - 5.6-6.6 QG1 VAL 110 - HA LEU 84 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (0.75, 3.50, 57.68 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 3.9-4.0 3.9=100 QD2 LEU 93 + HA LEU 84 OK 29 99 35 83 4.6-5.4 8165/4237=41...(6) QD1 LEU 91 - HA LEU 84 far 0 100 0 - 6.1-6.8 QG2 ILE 63 - HA LEU 84 far 0 95 0 - 8.5-9.5 QG2 VAL 66 - HA LEU 84 far 0 71 0 - 8.8-11.1 QD1 LEU 114 - HA LEU 84 far 0 73 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.49, 1.90, 41.31 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.5-3.6 4.0=100 H GLU 28 - HB2 LEU 21 far 0 63 0 - 5.6-7.1 H LYS 31 - HB2 LEU 21 far 0 64 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 4240 from cnoeabs.peaks (3.50, 1.90, 41.31 ppm; 4.13 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 18 + HB2 LEU 21 OK 26 45 60 99 2.9-5.3 5974=55, 6359/3.1=51...(11) HB2 PHE 83 - HB2 LEU 84 far 0 90 0 - 5.1-6.1 HB3 SER 44 - HB2 LEU 21 far 0 63 0 - 6.5-7.8 HB2 PHE 96 - HB2 LEU 84 far 0 92 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (1.90, 1.90, 41.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 84 + HB2 LEU 84 OK 100 100 - 100 HB2 LEU 21 + HB2 LEU 21 OK 41 41 - 100 Peak 4242 from cnoeabs.peaks (1.31, 1.90, 41.31 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 84 + HB2 LEU 84 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 17 - HB2 LEU 21 far 7 48 15 - 4.3-5.6 HG CYS 87 - HB2 LEU 84 far 5 100 5 - 4.1-8.2 QG2 THR 23 - HB2 LEU 21 far 0 62 0 - 5.4-6.0 HG LEU 54 - HB2 LEU 21 far 0 31 0 - 6.8-8.6 QB ALA 43 - HB2 LEU 21 far 0 40 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (1.89, 1.90, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB2 LEU 84 + HB2 LEU 84 OK 92 92 - 100 Reference assignment not found: HG LEU 84 - HB2 LEU 84 Peak 4244 from cnoeabs.peaks (0.14, 1.90, 41.31 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 51 - HB2 LEU 84 far 0 83 0 - 6.7-7.8 QD2 LEU 51 - HB2 LEU 21 far 0 46 0 - 7.2-8.3 QG1 VAL 110 - HB2 LEU 84 far 0 100 0 - 8.2-9.5 QG1 VAL 110 - HB2 LEU 21 far 0 64 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (0.75, 1.90, 41.31 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 84 + HB2 LEU 84 OK 100 100 100 100 2.0-2.6 3.1=100 QD1 LEU 114 - HB2 LEU 21 far 0 40 0 - 5.4-6.3 QD2 LEU 93 - HB2 LEU 84 far 0 99 0 - 6.3-7.6 QD1 LEU 91 - HB2 LEU 84 far 0 100 0 - 7.9-9.2 QG2 ILE 63 - HB2 LEU 84 far 0 95 0 - 8.6-10.7 QG2 VAL 66 - HB2 LEU 84 far 0 71 0 - 8.6-12.3 QD2 LEU 111 - HB2 LEU 21 far 0 53 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 4246 from cnoeabs.peaks (8.49, 1.31, 41.31 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 4247 from cnoeabs.peaks (3.50, 1.31, 41.31 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 83 - HB3 LEU 84 far 0 90 0 - 5.0-6.0 HB2 PHE 96 - HB3 LEU 84 far 0 92 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 4248 from cnoeabs.peaks (1.90, 1.31, 41.31 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + HB3 LEU 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 + HB3 LEU 84 OK 92 92 100 100 2.4-3.0 3.0=100 HB2 ARG 81 - HB3 LEU 84 far 0 100 0 - 5.1-7.7 HB ILE 80 - HB3 LEU 84 far 0 85 0 - 6.0-8.1 HG LEU 55 - HB3 LEU 84 far 0 85 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (1.31, 1.31, 41.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 84 + HB3 LEU 84 OK 100 100 - 100 Peak 4250 from cnoeabs.peaks (1.89, 1.31, 41.31 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 84 + HB3 LEU 84 OK 92 92 100 100 1.8-1.8 1.8=100 HB2 ARG 81 - HB3 LEU 84 far 0 83 0 - 5.1-7.7 HB3 LYS 109 - HB3 LEU 84 far 0 78 0 - 9.1-10.9 HG LEU 55 - HB3 LEU 84 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4251 from cnoeabs.peaks (0.14, 1.31, 41.31 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 51 - HB3 LEU 84 far 0 83 0 - 6.7-7.8 QG1 VAL 110 - HB3 LEU 84 far 0 100 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 4252 from cnoeabs.peaks (0.75, 1.31, 41.31 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HB3 LEU 84 OK 100 100 100 100 2.1-2.8 3.1=100 QD2 LEU 93 - HB3 LEU 84 far 0 99 0 - 5.8-7.9 QD1 LEU 91 - HB3 LEU 84 far 0 100 0 - 7.7-9.3 QG2 VAL 66 - HB3 LEU 84 far 0 71 0 - 8.4-11.5 QG2 ILE 63 - HB3 LEU 84 far 0 95 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 4253 from cnoeabs.peaks (8.49, 1.89, 26.06 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + HG LEU 84 OK 100 100 100 100 2.0-2.5 1189/2.1=79, 1188/2.1=77...(14) H TYR 102 - HG LEU 84 far 0 89 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 4254 from cnoeabs.peaks (3.50, 1.89, 26.06 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.9-3.2 4.3=100 HB2 PHE 83 + HG LEU 84 OK 88 90 100 97 3.1-3.6 ~7479=52, 4.5/4253=49...(10) HB2 PHE 96 - HG LEU 84 far 0 92 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 4255 from cnoeabs.peaks (1.90, 1.89, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HG LEU 84 + HG LEU 84 OK 92 92 - 100 Reference assignment not found: HB2 LEU 84 - HG LEU 84 Peak 4256 from cnoeabs.peaks (1.31, 1.89, 26.06 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG CYS 87 - HG LEU 84 far 0 100 0 - 5.6-7.6 HG LEU 54 - HG LEU 84 far 0 60 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 4257 from cnoeabs.peaks (1.89, 1.89, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 4258 from cnoeabs.peaks (0.14, 1.89, 26.06 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 - HG LEU 84 poor 5 83 25 26 4.5-5.8 7404/8359=12...(5) QG1 VAL 110 - HG LEU 84 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (0.75, 1.89, 26.06 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 84 far 0 99 0 - 6.9-7.8 QG2 VAL 66 - HG LEU 84 far 0 71 0 - 7.8-10.6 QD1 LEU 91 - HG LEU 84 far 0 100 0 - 8.2-9.1 QG2 ILE 63 - HG LEU 84 far 0 95 0 - 8.5-9.3 QD1 LEU 114 - HG LEU 84 far 0 73 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 4260 from cnoeabs.peaks (8.49, 0.14, 20.83 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + QD2 LEU 84 OK 100 100 100 100 3.2-3.8 1188=100, 1189/2.1=81...(16) H TYR 102 - QD2 LEU 84 far 0 89 0 - 7.4-8.6 H LEU 77 - QD2 LEU 84 far 0 93 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (3.50, 0.14, 20.83 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.0-2.8 4237=100, 2.9/1188=43...(25) HB2 PHE 83 + QD2 LEU 84 OK 55 90 70 88 3.2-4.5 2.5/7479=49, 4.5/1188=27...(10) HB2 PHE 96 - QD2 LEU 84 far 0 92 0 - 4.2-4.7 Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (1.90, 0.14, 20.83 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 84 + QD2 LEU 84 OK 92 92 100 100 2.1-2.1 2.1=100 HB ILE 80 - QD2 LEU 84 far 0 85 0 - 5.3-5.9 HB2 ARG 81 - QD2 LEU 84 far 0 100 0 - 6.3-7.1 HG LEU 55 - QD2 LEU 84 far 0 85 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (1.31, 0.14, 20.83 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.0-3.2 3.1=100 HG CYS 87 + QD2 LEU 84 OK 23 100 30 77 4.0-6.6 3.4/7548=33...(5) HG LEU 54 - QD2 LEU 84 far 0 60 0 - 7.8-9.3 QG2 THR 17 - QD2 LEU 84 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (1.89, 0.14, 20.83 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 84 + QD2 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 84 + QD2 LEU 84 OK 92 92 100 100 2.1-3.2 3.1=100 HB3 LYS 109 - QD2 LEU 84 far 0 78 0 - 5.8-6.3 HB2 ARG 81 - QD2 LEU 84 far 0 83 0 - 6.3-7.1 HG LEU 55 - QD2 LEU 84 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 4265 from cnoeabs.peaks (0.14, 0.14, 20.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 84 + QD2 LEU 84 OK 100 100 - 100 Peak 4266 from cnoeabs.peaks (0.75, 0.14, 20.83 ppm; 3.03 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 84 + QD2 LEU 84 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 93 - QD2 LEU 84 far 0 99 0 - 4.9-5.4 QD1 LEU 91 - QD2 LEU 84 far 0 100 0 - 6.4-6.9 QD1 LEU 114 - QD2 LEU 84 far 0 73 0 - 6.8-7.6 QG2 VAL 66 - QD2 LEU 84 far 0 71 0 - 7.9-10.4 QG2 ILE 63 - QD2 LEU 84 far 0 95 0 - 8.5-9.1 QD2 LEU 111 - QD2 LEU 84 far 0 92 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 4267 from cnoeabs.peaks (8.49, 0.75, 25.87 ppm; 3.95 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 84 + QD1 LEU 84 OK 100 100 100 100 3.1-3.7 1189=100, 1188/2.1=74...(16) H TYR 102 - QD1 LEU 84 far 0 89 0 - 6.6-7.8 H GLU 38 - QD1 LEU 114 far 0 39 0 - 7.6-8.4 H SER 13 - QD1 LEU 114 far 0 64 0 - 7.7-8.8 H PHE 40 - QD1 LEU 114 far 0 63 0 - 7.8-8.5 H LEU 77 - QD1 LEU 84 far 0 93 0 - 8.1-8.7 H GLU 28 - QD1 LEU 114 far 0 65 0 - 9.2-10.0 H TYR 102 - QD1 LEU 114 far 0 52 0 - 9.3-10.2 H LEU 84 - QD1 LEU 114 far 0 66 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4268 from cnoeabs.peaks (3.50, 0.75, 25.87 ppm; 4.05 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 84 + QD1 LEU 84 OK 100 100 100 100 3.9-4.0 3.9=100 HB2 PHE 83 + QD1 LEU 84 OK 86 90 100 95 4.2-4.9 4.5/1189=44, ~7479=44...(10) HB2 PHE 96 + QD1 LEU 84 OK 40 92 45 97 4.6-5.7 2.4/4713=62, 3.6/7630=49...(9) HA VAL 18 - QD1 LEU 114 far 0 46 0 - 5.1-5.6 HB3 SER 44 - QD1 LEU 114 far 0 65 0 - 5.8-7.4 HB2 PHE 83 - QD1 LEU 114 far 0 53 0 - 7.6-8.5 HB2 PHE 96 - QD1 LEU 114 far 0 55 0 - 8.7-9.2 HA LEU 84 - QD1 LEU 114 far 0 66 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (1.90, 0.75, 25.87 ppm; 3.05 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 84 + QD1 LEU 84 OK 98 100 100 98 2.0-2.6 3.1=92, 4.0/1189=28...(11) HG LEU 84 + QD1 LEU 84 OK 92 92 100 100 2.1-2.1 2.1=100 HB ILE 80 - QD1 LEU 84 poor 17 85 20 - 3.6-4.7 HB2 ARG 81 - QD1 LEU 84 far 10 100 10 - 3.9-4.8 HB2 LEU 21 - QD1 LEU 114 far 0 42 0 - 5.4-6.3 HB VAL 50 - QD1 LEU 114 far 0 51 0 - 6.0-6.8 HG LEU 84 - QD1 LEU 114 far 0 55 0 - 8.6-9.9 HG LEU 58 - QD1 LEU 114 far 0 32 0 - 8.9-9.6 HG LEU 55 - QD1 LEU 84 far 0 85 0 - 9.3-10.4 HB2 LYS 119 - QD1 LEU 114 far 0 51 0 - 9.5-10.3 HB ILE 80 - QD1 LEU 114 far 0 49 0 - 9.7-10.6 HB ILE 22 - QD1 LEU 114 far 0 64 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (1.31, 0.75, 25.87 ppm; 3.27 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.8 3.1=100 QG2 THR 17 + QD1 LEU 114 OK 41 49 100 85 1.8-1.9 6336=32, 7942/3.1=30...(12) HG LEU 54 - QD1 LEU 114 far 0 32 0 - 5.4-6.0 HG CYS 87 - QD1 LEU 84 far 0 100 0 - 5.7-8.2 QB ALA 43 - QD1 LEU 114 far 0 41 0 - 7.4-8.0 HG CYS 87 - QD1 LEU 114 far 0 65 0 - 7.9-11.2 QG2 THR 23 - QD1 LEU 114 far 0 63 0 - 8.1-8.6 HG3 LYS 119 - QD1 LEU 114 far 0 61 0 - 9.0-11.5 HG3 LYS 46 - QD1 LEU 114 far 0 49 0 - 9.5-10.7 HG LEU 54 - QD1 LEU 84 far 0 60 0 - 9.6-11.5 HG3 LYS 46 - QD1 LEU 84 far 0 85 0 - 9.7-12.3 HG2 LYS 46 - QD1 LEU 84 far 0 85 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (1.89, 0.75, 25.87 ppm; 3.05 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 84 + QD1 LEU 84 OK 90 92 100 98 2.0-2.6 3.1=92, 4.0/1189=28...(11) HB2 ARG 81 - QD1 LEU 84 far 8 83 10 - 3.9-4.8 HB VAL 50 - QD1 LEU 114 far 0 65 0 - 6.0-6.8 HB3 LYS 109 - QD1 LEU 84 far 0 78 0 - 6.5-7.4 HB3 LYS 109 - QD1 LEU 114 far 0 44 0 - 8.2-8.5 HG LEU 84 - QD1 LEU 114 far 0 66 0 - 8.6-9.9 HG LEU 55 - QD1 LEU 84 far 0 100 0 - 9.3-10.4 HB2 LYS 119 - QD1 LEU 114 far 0 65 0 - 9.5-10.3 HB ILE 22 - QD1 LEU 114 far 0 46 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4272 from cnoeabs.peaks (0.14, 0.75, 25.87 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 110 + QD1 LEU 114 OK 61 66 100 93 2.6-3.3 7875=64, 7874/2.1=40...(12) QD2 LEU 51 + QD1 LEU 114 OK 29 47 95 65 3.3-4.2 6929/2.1=48, 6928=14...(5) QD2 LEU 51 - QD1 LEU 84 far 0 83 0 - 5.0-6.0 QG1 VAL 110 - QD1 LEU 84 far 0 100 0 - 5.6-6.6 QD2 LEU 84 - QD1 LEU 114 far 0 66 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 4273 from cnoeabs.peaks (0.75, 0.75, 25.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 QD1 LEU 114 + QD1 LEU 114 OK 41 41 - 100 Peak 4274 from cnoeabs.peaks (8.75, 3.93, 58.86 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA ARG 85 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (3.93, 3.93, 58.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 85 + HA ARG 85 OK 100 100 - 100 Peak 4276 from cnoeabs.peaks (1.95, 3.93, 58.86 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 64 - HA ARG 85 far 0 97 0 - 8.9-11.9 HB3 GLU 64 - HA ARG 85 far 0 96 0 - 8.9-13.4 HB ILE 80 - HA ARG 85 far 0 71 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4277 from cnoeabs.peaks (1.95, 3.93, 58.86 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: HB2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 64 - HA ARG 85 far 0 97 0 - 8.9-11.9 HB3 GLU 64 - HA ARG 85 far 0 96 0 - 8.9-13.4 HB ILE 80 - HA ARG 85 far 0 71 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (1.50, 3.93, 58.86 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.4-3.9 1.8/4279=79, 4.1=79...(15) HG LEU 93 - HA ARG 85 far 0 99 0 - 7.7-9.3 HG3 ARG 92 - HA ARG 85 far 0 97 0 - 8.0-10.7 HG2 ARG 92 - HA ARG 85 far 0 96 0 - 8.4-10.4 HG LEU 91 - HA ARG 85 far 0 98 0 - 8.8-9.6 Violated in 6 structures by 0.01 A. Peak 4279 from cnoeabs.peaks (1.65, 3.93, 58.86 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.3-3.6 4307=78, 1.8/4278=69...(15) Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (3.04, 3.93, 58.86 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 85 + HA ARG 85 OK 100 100 100 100 2.3-4.5 3.0/4279=80, 3.0/4278=77...(12) Violated in 0 structures by 0.00 A. Peak 4281 from cnoeabs.peaks (3.33, 3.93, 58.86 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HA ARG 85 OK 100 100 100 100 2.2-4.6 3.0/4279=82, 1.8/4280=81...(12) Violated in 0 structures by 0.00 A. Peak 4282 from cnoeabs.peaks (8.75, 1.95, 29.17 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: H ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-3.6 4.0=89, 1195/3.0=50...(12) * H ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-2.8 4.0=89, 1195/3.0=50...(12) H GLU 15 - HB2 GLU 38 far 0 74 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (3.93, 1.95, 29.17 ppm; 4.15 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 2 - HB2 GLU 38 far 0 61 0 - 5.5-32.9 HA3 GLY 2 - HB2 GLU 38 far 0 61 0 - 6.5-31.7 HB THR 62 - HB3 ARG 85 far 0 89 0 - 8.2-10.3 HB THR 62 - HB2 ARG 85 far 0 89 0 - 8.3-11.1 HA ILE 34 - HB2 GLU 38 far 0 61 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 * HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Peak 4285 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Reference assignment not found: HB3 ARG 85 - HB2 ARG 85 Peak 4286 from cnoeabs.peaks (1.50, 1.95, 29.17 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 93 + HB3 GLU 94 OK 27 56 60 81 4.0-4.8 5804/1240=47...(9) HG2 LYS 109 - HB3 GLU 94 far 0 44 0 - 7.9-10.5 HG3 ARG 92 - HB3 ARG 85 far 0 97 0 - 9.5-13.1 HG2 ARG 92 - HB3 GLU 94 far 0 51 0 - 9.5-10.6 HG3 ARG 92 - HB3 GLU 94 far 0 53 0 - 9.7-11.0 HG LEU 91 - HB2 ARG 85 far 0 98 0 - 9.9-11.5 HG LEU 93 - HB2 ARG 85 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 4287 from cnoeabs.peaks (1.65, 1.95, 29.17 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 - HB2 GLU 38 far 0 95 0 - 5.9-8.3 HB3 GLN 42 - HB2 GLU 38 far 0 97 0 - 6.0-8.0 HB ILE 34 - HB2 GLU 38 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (3.04, 1.95, 29.17 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 * HD2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.5-4.0 3.9=100 HE2 LYS 109 - HB3 GLU 94 far 0 53 0 - 6.9-10.4 HE3 LYS 109 - HB3 GLU 94 far 0 53 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 4289 from cnoeabs.peaks (3.33, 1.95, 29.17 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.0-3.8 3.9=100 * HD3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-4.0 3.9=100 HB3 PHE 40 - HB2 GLU 38 far 0 87 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (8.75, 1.95, 29.17 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-3.6 4.0=89, 1195/3.0=50...(12) H ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-2.8 4.0=89, 1195/3.0=50...(12) H GLU 15 - HB2 GLU 38 far 0 74 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 4291 from cnoeabs.peaks (3.93, 1.95, 29.17 ppm; 4.15 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 * HA ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 2 - HB2 GLU 38 far 0 61 0 - 5.5-32.9 HA3 GLY 2 - HB2 GLU 38 far 0 61 0 - 6.5-31.7 HB THR 62 - HB3 ARG 85 far 0 89 0 - 8.2-10.3 HB THR 62 - HB2 ARG 85 far 0 89 0 - 8.3-11.1 HA ILE 34 - HB2 GLU 38 far 0 61 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4292 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Reference assignment not found: HB2 ARG 85 - HB3 ARG 85 Peak 4293 from cnoeabs.peaks (1.95, 1.95, 29.17 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ARG 85 + HB3 ARG 85 OK 100 100 - 100 HB2 ARG 85 + HB2 ARG 85 OK 100 100 - 100 HB2 GLU 38 + HB2 GLU 38 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 56 56 - 100 Peak 4294 from cnoeabs.peaks (1.50, 1.95, 29.17 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: HG2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 93 + HB3 GLU 94 OK 27 56 60 81 4.0-4.8 5804/1240=47...(9) HG2 LYS 109 - HB3 GLU 94 far 0 44 0 - 7.9-10.5 HG3 ARG 92 - HB3 ARG 85 far 0 97 0 - 9.5-13.1 HG2 ARG 92 - HB3 GLU 94 far 0 51 0 - 9.5-10.6 HG3 ARG 92 - HB3 GLU 94 far 0 53 0 - 9.7-11.0 HG LEU 91 - HB2 ARG 85 far 0 98 0 - 9.9-11.5 HG LEU 93 - HB2 ARG 85 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 4295 from cnoeabs.peaks (1.65, 1.95, 29.17 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 41 - HB2 GLU 38 far 0 95 0 - 5.9-8.3 HB3 GLN 42 - HB2 GLU 38 far 0 97 0 - 6.0-8.0 HB ILE 34 - HB2 GLU 38 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (3.04, 1.95, 29.17 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 HD2 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.5-4.0 3.9=100 HE2 LYS 109 - HB3 GLU 94 far 0 53 0 - 6.9-10.4 HE3 LYS 109 - HB3 GLU 94 far 0 53 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 4297 from cnoeabs.peaks (3.33, 1.95, 29.17 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 85 + HB3 ARG 85 OK 100 100 100 100 2.0-3.8 3.9=100 HD3 ARG 85 + HB2 ARG 85 OK 100 100 100 100 2.3-4.0 3.9=100 HB3 PHE 40 - HB2 GLU 38 far 0 87 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 4298 from cnoeabs.peaks (8.75, 1.50, 25.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.5-4.6 5.0=100 Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (3.93, 1.50, 25.37 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.4-3.9 4.1=100 HB THR 62 - HG2 ARG 85 far 0 89 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 4300 from cnoeabs.peaks (1.95, 1.50, 25.37 ppm; 3.55 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.4-3.0 2.9=100 HB3 GLU 64 - HG2 ARG 85 far 0 96 0 - 5.8-10.9 HB2 GLU 64 - HG2 ARG 85 far 0 97 0 - 6.3-11.2 HB3 GLU 94 - HG2 LYS 109 far 0 45 0 - 7.9-10.5 HB ILE 80 - HG2 ARG 85 far 0 71 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 4301 from cnoeabs.peaks (1.95, 1.50, 25.37 ppm; 3.55 A): 3 out of 7 assignments used, quality = 1.00: HB2 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.4-3.0 2.9=100 HB3 GLU 64 - HG2 ARG 85 far 0 96 0 - 5.8-10.9 HB2 GLU 64 - HG2 ARG 85 far 0 97 0 - 6.3-11.2 HB3 GLU 94 - HG2 LYS 109 far 0 45 0 - 7.9-10.5 HB ILE 80 - HG2 ARG 85 far 0 71 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 4302 from cnoeabs.peaks (1.50, 1.50, 25.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 85 + HG2 ARG 85 OK 100 100 - 100 HG2 LYS 109 + HG2 LYS 109 OK 35 35 - 100 Peak 4303 from cnoeabs.peaks (1.65, 1.50, 25.37 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4304 from cnoeabs.peaks (3.04, 1.50, 25.37 ppm; 3.72 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.0-3.9 3.5=100 HE2 LYS 109 + HG2 LYS 109 OK 43 43 100 100 2.0-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4305 from cnoeabs.peaks (3.33, 1.50, 25.37 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HG2 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (8.75, 1.65, 25.37 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-4.4 1195=100, 3.0/4279=87...(11) Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (3.93, 1.65, 25.37 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-3.6 4279=100, 4278/1.8=79...(15) HB THR 62 - HG3 ARG 85 far 0 89 0 - 7.6-11.9 HA ALA 43 - HG LEU 51 far 0 58 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.95, 1.65, 25.37 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 45 + HG LEU 51 OK 27 40 85 80 2.0-4.7 2.1/6845=36, ~6842=25...(10) HB3 GLU 64 - HG3 ARG 85 far 0 96 0 - 6.7-12.4 HB ILE 80 - HG LEU 51 far 0 38 0 - 6.8-7.4 HB2 GLU 64 - HG3 ARG 85 far 0 97 0 - 7.2-10.9 HB ILE 80 - HG3 ARG 85 far 0 71 0 - 7.8-12.1 HB2 LEU 21 - HG LEU 51 far 0 45 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (1.95, 1.65, 25.37 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: HB2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 45 + HG LEU 51 OK 27 40 85 80 2.0-4.7 2.1/6845=36, ~6842=25...(10) HB3 GLU 64 - HG3 ARG 85 far 0 96 0 - 6.7-12.4 HB ILE 80 - HG LEU 51 far 0 38 0 - 6.8-7.4 HB2 GLU 64 - HG3 ARG 85 far 0 97 0 - 7.2-10.9 HB ILE 80 - HG3 ARG 85 far 0 71 0 - 7.8-12.1 HB2 LEU 21 - HG LEU 51 far 0 45 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (1.50, 1.65, 25.37 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 114 - HG LEU 51 far 0 64 0 - 7.0-8.0 HG2 ARG 92 - HG3 ARG 85 far 0 96 0 - 9.0-13.0 HG3 ARG 92 - HG3 ARG 85 far 0 97 0 - 9.3-14.2 HG LEU 93 - HG3 ARG 85 far 0 99 0 - 9.6-12.0 HG LEU 91 - HG3 ARG 85 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (1.65, 1.65, 25.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 85 + HG3 ARG 85 OK 100 100 - 100 HG LEU 51 + HG LEU 51 OK 58 58 - 100 Peak 4312 from cnoeabs.peaks (3.04, 1.65, 25.37 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TYR 102 - HG LEU 51 far 0 63 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 4313 from cnoeabs.peaks (3.33, 1.65, 25.37 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HG3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4315 from cnoeabs.peaks (3.93, 3.04, 42.24 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-4.5 4280=100, 4279/3.0=92...(12) HB THR 62 - HD2 ARG 85 far 0 89 0 - 6.6-12.9 Violated in 0 structures by 0.00 A. Peak 4316 from cnoeabs.peaks (1.95, 3.04, 42.24 ppm; 3.91 A): 4 out of 9 assignments used, quality = 1.00: HB3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 * HB2 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.5-4.0 3.9=100 HB2 LYS 109 + HE3 LYS 109 OK 51 51 100 100 2.9-4.5 4.7=58, 1324/1331=35...(29) HB2 LYS 109 + HE2 LYS 109 OK 51 51 100 100 3.0-4.4 4.7=58, 1.8/4909=32...(30) HB2 GLU 64 - HD2 ARG 85 far 0 97 0 - 5.5-11.9 HB3 GLU 94 - HE2 LYS 109 far 0 54 0 - 6.9-10.4 HB3 GLU 64 - HD2 ARG 85 far 0 96 0 - 7.2-13.2 HB3 GLU 94 - HE3 LYS 109 far 0 54 0 - 7.7-10.8 HB ILE 80 - HD2 ARG 85 far 0 71 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 4317 from cnoeabs.peaks (1.95, 3.04, 42.24 ppm; 3.91 A): 4 out of 9 assignments used, quality = 1.00: * HB3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.2-4.2 3.9=100 HB2 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.5-4.0 3.9=100 HB2 LYS 109 + HE3 LYS 109 OK 51 51 100 100 2.9-4.5 4.7=58, 1324/1331=35...(29) HB2 LYS 109 + HE2 LYS 109 OK 51 51 100 100 3.0-4.4 4.7=58, 1.8/4909=32...(30) HB2 GLU 64 - HD2 ARG 85 far 0 97 0 - 5.5-11.9 HB3 GLU 94 - HE2 LYS 109 far 0 54 0 - 6.9-10.4 HB3 GLU 64 - HD2 ARG 85 far 0 96 0 - 7.2-13.2 HB3 GLU 94 - HE3 LYS 109 far 0 54 0 - 7.7-10.8 HB ILE 80 - HD2 ARG 85 far 0 71 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 4318 from cnoeabs.peaks (1.50, 3.04, 42.24 ppm; 4.01 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 109 + HE3 LYS 109 OK 42 42 100 100 2.0-3.9 3.5=100 HG2 LYS 109 + HE2 LYS 109 OK 42 42 100 100 2.0-4.1 3.5=100 HG3 ARG 92 - HD2 ARG 85 far 0 97 0 - 8.0-14.2 HG2 ARG 92 - HD2 ARG 85 far 0 96 0 - 8.1-14.3 HG LEU 93 - HE2 LYS 109 far 0 54 0 - 9.5-12.7 HG LEU 91 - HD2 ARG 85 far 0 98 0 - 9.5-13.5 HG LEU 93 - HD2 ARG 85 far 0 99 0 - 9.6-13.4 HG LEU 93 - HE3 LYS 109 far 0 54 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 4319 from cnoeabs.peaks (1.65, 3.04, 42.24 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 59 - HD2 ARG 85 far 0 81 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 4320 from cnoeabs.peaks (3.04, 3.04, 42.24 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 85 + HD2 ARG 85 OK 100 100 - 100 HE3 LYS 109 + HE3 LYS 109 OK 51 51 - 100 HE2 LYS 109 + HE2 LYS 109 OK 51 51 - 100 Peak 4321 from cnoeabs.peaks (3.33, 3.04, 42.24 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HD2 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4323 from cnoeabs.peaks (3.93, 3.33, 42.24 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.2-4.6 4281=100, 4280/1.8=93...(12) HB THR 62 - HD3 ARG 85 far 0 89 0 - 7.6-13.5 Violated in 0 structures by 0.00 A. Peak 4324 from cnoeabs.peaks (1.95, 3.33, 42.24 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: HB3 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.0-3.8 3.9=100 * HB2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-4.0 3.9=100 HB2 GLU 64 - HD3 ARG 85 far 5 97 5 - 4.3-11.6 HB3 GLU 64 - HD3 ARG 85 far 0 96 0 - 5.9-12.9 HB ILE 80 - HD3 ARG 85 far 0 71 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 4325 from cnoeabs.peaks (1.95, 3.33, 42.24 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.0-3.8 3.9=100 HB2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-4.0 3.9=100 HB2 GLU 64 - HD3 ARG 85 far 5 97 5 - 4.3-11.6 HB3 GLU 64 - HD3 ARG 85 far 0 96 0 - 5.9-12.9 HB ILE 80 - HD3 ARG 85 far 0 71 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 4326 from cnoeabs.peaks (1.50, 3.33, 42.24 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 92 - HD3 ARG 85 far 0 96 0 - 8.2-14.3 HG3 ARG 92 - HD3 ARG 85 far 0 97 0 - 8.5-14.2 HG LEU 93 - HD3 ARG 85 far 0 99 0 - 9.1-13.7 HG LEU 91 - HD3 ARG 85 far 0 98 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 4327 from cnoeabs.peaks (1.65, 3.33, 42.24 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4328 from cnoeabs.peaks (3.04, 3.33, 42.24 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 85 + HD3 ARG 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4329 from cnoeabs.peaks (3.33, 3.33, 42.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 85 + HD3 ARG 85 OK 100 100 - 100 Peak 4330 from cnoeabs.peaks (8.56, 3.40, 47.05 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA2 GLY 86 OK 100 100 100 100 2.3-2.3 3.0=100 H ARG 53 - HA2 GLY 86 far 0 90 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 4331 from cnoeabs.peaks (3.40, 3.40, 47.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + HA2 GLY 86 OK 100 100 - 100 Peak 4332 from cnoeabs.peaks (3.72, 3.40, 47.05 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 86 + HA2 GLY 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 90 - HA2 GLY 86 far 0 96 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 4333 from cnoeabs.peaks (8.56, 3.72, 47.05 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 86 + HA3 GLY 86 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4334 from cnoeabs.peaks (3.40, 3.72, 47.05 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + HA3 GLY 86 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (3.72, 3.72, 47.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 86 + HA3 GLY 86 OK 100 100 - 100 Peak 4336 from cnoeabs.peaks (8.30, 3.76, 63.81 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HA CYS 87 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 62 - HA CYS 87 far 0 76 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 4337 from cnoeabs.peaks (3.76, 3.76, 63.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 87 + HA CYS 87 OK 100 100 - 100 Peak 4338 from cnoeabs.peaks (2.27, 3.76, 63.81 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 87 + HA CYS 87 OK 100 100 100 100 2.3-2.7 3.0=100 HB VAL 120 - HA CYS 87 far 0 60 0 - 7.3-8.2 HG2 GLU 56 - HA CYS 87 far 0 76 0 - 8.0-10.1 HG3 GLU 94 - HA CYS 87 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 4339 from cnoeabs.peaks (2.46, 3.76, 63.81 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 87 + HA CYS 87 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 CYS 52 - HA CYS 87 far 0 90 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (8.30, 2.27, 26.74 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + HB2 CYS 87 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4341 from cnoeabs.peaks (3.76, 2.27, 26.74 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 87 + HB2 CYS 87 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 SER 90 - HB2 CYS 87 far 0 73 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 4342 from cnoeabs.peaks (2.27, 2.27, 26.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 87 + HB2 CYS 87 OK 100 100 - 100 Peak 4343 from cnoeabs.peaks (2.46, 2.27, 26.74 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + HB2 CYS 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4344 from cnoeabs.peaks (8.30, 2.46, 26.74 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HB3 CYS 87 OK 100 100 100 100 2.1-2.6 3.6=100 H THR 62 - HB3 CYS 87 far 0 76 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4345 from cnoeabs.peaks (3.76, 2.46, 26.74 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 87 + HB3 CYS 87 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 90 - HB3 CYS 87 far 0 73 0 - 7.9-9.2 HA LEU 54 - HB3 CYS 87 far 0 97 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4346 from cnoeabs.peaks (2.27, 2.46, 26.74 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 87 + HB3 CYS 87 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 94 - HB3 CYS 87 far 0 100 0 - 7.6-11.5 HG2 GLU 94 - HB3 CYS 87 far 0 57 0 - 7.8-11.5 HB VAL 120 - HB3 CYS 87 far 0 60 0 - 8.6-9.9 HG2 GLU 56 - HB3 CYS 87 far 0 76 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (2.46, 2.46, 26.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 87 + HB3 CYS 87 OK 100 100 - 100 Peak 4348 from cnoeabs.peaks (7.86, 3.81, 46.68 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 88 + HA2 GLY 88 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 88 + HA3 GLY 88 OK 100 100 100 100 2.3-2.3 3.0=100 H ASP 36 - HA3 GLY 39 far 0 45 0 - 6.7-9.6 H PHE 83 - HA3 GLY 88 far 0 93 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 58 58 - 100 Peak 4350 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 57 57 - 100 Reference assignment not found: HA3 GLY 88 - HA2 GLY 88 Peak 4351 from cnoeabs.peaks (7.86, 3.81, 46.68 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 88 + HA3 GLY 88 OK 100 100 100 100 2.3-2.3 3.0=100 H GLY 88 + HA2 GLY 88 OK 100 100 100 100 2.8-2.9 3.0=100 H ASP 36 - HA3 GLY 39 far 0 44 0 - 6.7-9.6 H PHE 83 - HA3 GLY 88 far 0 93 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 57 57 - 100 Reference assignment not found: HA2 GLY 88 - HA3 GLY 88 Peak 4353 from cnoeabs.peaks (3.81, 3.81, 46.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA3 GLY 88 + HA3 GLY 88 OK 100 100 - 100 HA2 GLY 88 + HA2 GLY 88 OK 100 100 - 100 HA3 GLY 39 + HA3 GLY 39 OK 55 55 - 100 Peak 4354 from cnoeabs.peaks (7.96, 4.24, 53.63 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 89 + HA ALA 89 OK 100 100 100 100 2.9-2.9 2.9=100 H ARG 92 - HA ALA 89 far 10 100 10 - 4.3-4.6 HE ARG 85 - HA ALA 89 far 0 71 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (4.24, 4.24, 53.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 89 + HA ALA 89 OK 100 100 - 100 Peak 4356 from cnoeabs.peaks (1.44, 4.24, 53.63 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 89 + HA ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 119 - HA ALA 122 far 0 24 0 - 7.0-7.8 HB3 LEU 91 - HA ALA 89 far 0 97 0 - 8.1-8.3 HG LEU 24 - HA ALA 122 far 0 31 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4357 from cnoeabs.peaks (7.96, 1.44, 18.69 ppm; 2.94 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 89 + QB ALA 89 OK 100 100 100 100 2.1-2.3 2.9=100 HE ARG 85 - QB ALA 89 far 0 71 0 - 4.5-7.4 H ARG 92 - QB ALA 89 far 0 100 0 - 4.7-4.9 HE ARG 85 - QB ALA 98 far 0 40 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 4358 from cnoeabs.peaks (4.24, 1.44, 18.69 ppm; 2.76 A): 2 out of 11 assignments used, quality = 1.00: * HA ALA 89 + QB ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 122 + QB ALA 122 OK 31 31 100 100 2.1-2.1 2.1=100 HA3 GLY 48 - QB ALA 98 far 0 65 0 - 6.1-6.9 HA LEU 58 - QB ALA 122 far 0 57 0 - 7.6-10.0 HA GLU 64 - QB ALA 89 far 0 89 0 - 8.3-10.6 HA THR 17 - QB ALA 122 far 0 60 0 - 8.4-9.7 HA GLU 94 - QB ALA 89 far 0 60 0 - 9.2-9.9 HA CYS 52 - QB ALA 98 far 0 47 0 - 9.3-10.2 HA CYS 52 - QB ALA 89 far 0 81 0 - 9.4-10.1 HA VAL 66 - QB ALA 98 far 0 35 0 - 9.8-10.6 HB THR 19 - QB ALA 122 far 0 61 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 4359 from cnoeabs.peaks (1.44, 1.44, 18.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 89 + QB ALA 89 OK 100 100 - 100 QB ALA 98 + QB ALA 98 OK 53 53 - 100 QB ALA 122 + QB ALA 122 OK 34 34 - 100 Peak 4360 from cnoeabs.peaks (7.72, 4.46, 59.75 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: * H SER 90 + HA SER 90 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 91 + HA SER 90 OK 66 73 100 90 3.5-3.6 3.6=82, 4364/3.0=20...(6) Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (4.46, 4.46, 59.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 90 + HA SER 90 OK 100 100 - 100 Peak 4362 from cnoeabs.peaks (3.80, 4.46, 59.75 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 90 + HA SER 90 OK 100 100 100 100 3.0-3.0 3.0=100 HA2 GLY 88 - HA SER 90 far 0 96 0 - 6.5-6.6 HA3 GLY 88 - HA SER 90 far 0 90 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 4363 from cnoeabs.peaks (3.73, 4.46, 59.75 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 90 + HA SER 90 OK 100 100 100 100 2.3-2.4 3.0=100 HA CYS 87 - HA SER 90 far 0 73 0 - 6.0-6.9 HA3 GLY 86 - HA SER 90 far 0 96 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (7.72, 3.80, 64.49 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * H SER 90 + HB2 SER 90 OK 100 100 100 100 2.3-2.4 1213=100, 1721/1.8=79...(11) H LEU 91 + HB2 SER 90 OK 69 73 100 94 2.5-2.8 4.4=50, 440/3.0=39...(11) H LEU 58 - HB2 SER 90 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 4365 from cnoeabs.peaks (4.46, 3.80, 64.49 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 90 + HB2 SER 90 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 60 - HB2 SER 90 far 0 100 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 4366 from cnoeabs.peaks (3.80, 3.80, 64.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 90 + HB2 SER 90 OK 100 100 - 100 Peak 4367 from cnoeabs.peaks (3.73, 3.80, 64.49 ppm; 2.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 90 + HB2 SER 90 OK 100 100 100 100 1.8-1.8 1.8=100 HA CYS 87 - HB2 SER 90 far 0 73 0 - 3.6-4.9 HA3 GLY 86 - HB2 SER 90 far 0 96 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 4368 from cnoeabs.peaks (7.72, 3.73, 64.49 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * H SER 90 + HB3 SER 90 OK 100 100 100 100 3.0-3.1 1721=96, 1213/1.8=74...(9) H LEU 91 + HB3 SER 90 OK 65 73 100 89 3.9-4.1 4.4=46, 440/3.0=37...(9) H LEU 58 - HB3 SER 90 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4369 from cnoeabs.peaks (4.46, 3.73, 64.49 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 90 + HB3 SER 90 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 60 - HB3 SER 90 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 4370 from cnoeabs.peaks (3.80, 3.73, 64.49 ppm; 2.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 90 + HB3 SER 90 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 88 - HB3 SER 90 far 0 96 0 - 7.5-7.7 HA3 GLY 88 - HB3 SER 90 far 0 90 0 - 8.2-8.5 HA2 GLY 61 - HB3 SER 90 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (3.73, 3.73, 64.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 90 + HB3 SER 90 OK 100 100 - 100 Peak 4372 from cnoeabs.peaks (7.75, 4.51, 54.41 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 91 + HA LEU 91 OK 100 100 100 100 2.9-2.9 3.0=100 H SER 90 - HA LEU 91 far 0 73 0 - 4.9-5.0 H ASN 118 - HA LEU 91 far 0 97 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (4.51, 4.51, 54.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + HA LEU 91 OK 100 100 - 100 Peak 4374 from cnoeabs.peaks (1.74, 4.51, 54.41 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + HA LEU 91 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 117 - HA LEU 91 far 0 63 0 - 8.7-9.3 HB3 LEU 55 - HA LEU 91 far 0 89 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (1.43, 4.51, 54.41 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 91 + HA LEU 91 OK 100 100 100 100 2.3-2.4 3.0=100 HG LEU 59 - HA LEU 91 far 0 65 0 - 5.1-8.0 QB ALA 89 - HA LEU 91 far 0 97 0 - 6.5-6.7 QB ALA 122 - HA LEU 91 far 0 90 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4376 from cnoeabs.peaks (1.49, 4.51, 54.41 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 91 + HA LEU 91 OK 100 100 100 100 3.4-3.5 3.7=80, 2.1/4401=79...(18) HG2 ARG 92 - HA LEU 91 far 0 81 0 - 5.7-6.8 HG3 ARG 92 - HA LEU 91 far 0 85 0 - 5.9-6.8 HB2 LEU 93 - HA LEU 91 far 0 73 0 - 6.3-6.6 HG LEU 93 - HA LEU 91 far 0 100 0 - 6.5-7.1 HB3 LEU 58 - HA LEU 91 far 0 100 0 - 8.4-9.6 Violated in 17 structures by 0.03 A. Peak 4377 from cnoeabs.peaks (0.82, 4.51, 54.41 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + HA LEU 91 OK 100 100 100 100 2.0-2.4 4401=100, 2.1/4376=51...(17) QD1 LEU 59 - HA LEU 91 far 0 68 0 - 4.1-5.8 QD1 LEU 93 - HA LEU 91 far 0 95 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 4378 from cnoeabs.peaks (0.74, 4.51, 54.41 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + HA LEU 91 OK 100 100 100 100 3.8-3.9 3.9=97, 2.1/4401=91...(17) QD2 LEU 93 + HA LEU 91 OK 94 97 100 97 4.1-4.3 7604/3.0=56...(11) Violated in 0 structures by 0.00 A. Peak 4379 from cnoeabs.peaks (7.75, 1.74, 44.63 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.5-2.8 1217=100, 1218/1.8=85...(15) H SER 90 + HB2 LEU 91 OK 37 73 55 92 4.6-4.8 7570=44, 4.6/1217=40...(10) H ASN 118 - HB2 LEU 91 far 0 97 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (4.51, 1.74, 44.63 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + HB2 LEU 91 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (1.74, 1.74, 44.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 91 + HB2 LEU 91 OK 100 100 - 100 Peak 4382 from cnoeabs.peaks (1.43, 1.74, 44.63 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 91 + HB2 LEU 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 59 - HB2 LEU 91 far 0 65 0 - 5.7-7.9 QB ALA 89 - HB2 LEU 91 far 0 97 0 - 6.0-6.3 QB ALA 122 - HB2 LEU 91 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4383 from cnoeabs.peaks (1.49, 1.74, 44.63 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.4-2.4 3.0=100 HG LEU 93 + HB2 LEU 91 OK 47 100 50 95 3.8-4.5 2.1/7604=49, 4395=31...(21) HB2 LEU 93 - HB2 LEU 91 far 0 73 0 - 4.5-4.9 HG2 ARG 92 - HB2 LEU 91 far 0 81 0 - 5.9-7.2 HG3 ARG 92 - HB2 LEU 91 far 0 85 0 - 6.0-7.2 HB3 LEU 58 - HB2 LEU 91 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4384 from cnoeabs.peaks (0.82, 1.74, 44.63 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 91 + HB2 LEU 91 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 93 + HB2 LEU 91 OK 87 95 95 97 3.8-4.5 2.1/7604=59...(18) QD1 LEU 59 - HB2 LEU 91 poor 14 68 20 - 4.1-6.9 Violated in 0 structures by 0.00 A. Peak 4385 from cnoeabs.peaks (0.74, 1.74, 44.63 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 91 + HB2 LEU 91 OK 100 100 100 100 2.4-2.5 3.1=100 QD2 LEU 93 + HB2 LEU 91 OK 96 97 100 99 1.8-1.9 7604=65, 4392/1.8=34...(22) QD1 LEU 84 - HB2 LEU 91 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4386 from cnoeabs.peaks (7.75, 1.43, 44.63 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 91 + HB3 LEU 91 OK 100 100 100 100 3.6-3.6 4.0=100 H SER 90 - HB3 LEU 91 far 0 73 0 - 5.8-5.9 H ASN 118 - HB3 LEU 91 far 0 97 0 - 7.2-7.9 H LEU 58 - HB3 LEU 91 far 0 73 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 4387 from cnoeabs.peaks (4.51, 1.43, 44.63 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 4388 from cnoeabs.peaks (1.74, 1.43, 44.63 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + HB3 LEU 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 117 - HB3 LEU 91 far 0 63 0 - 7.1-7.7 HB3 LEU 55 - HB3 LEU 91 far 0 89 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 4389 from cnoeabs.peaks (1.43, 1.43, 44.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 91 + HB3 LEU 91 OK 100 100 - 100 Peak 4390 from cnoeabs.peaks (1.49, 1.43, 44.63 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 91 + HB3 LEU 91 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 93 - HB3 LEU 91 far 0 73 0 - 4.4-4.8 HG LEU 93 - HB3 LEU 91 far 0 100 0 - 4.6-5.2 HG2 ARG 92 - HB3 LEU 91 far 0 81 0 - 6.8-7.9 HG3 ARG 92 - HB3 LEU 91 far 0 85 0 - 6.9-7.8 HB3 LEU 58 - HB3 LEU 91 far 0 100 0 - 8.1-9.7 HG2 LYS 119 - HB3 LEU 91 far 0 60 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (0.82, 1.43, 44.63 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 LEU 93 + HB3 LEU 91 OK 51 95 55 98 3.7-4.7 ~7604=38, 2.1/4392=33...(21) QD1 LEU 59 - HB3 LEU 91 far 0 68 0 - 4.4-6.6 HB2 ASN 118 - HB3 LEU 91 far 0 99 0 - 9.2-10.4 QG1 VAL 115 - HB3 LEU 91 far 0 93 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4392 from cnoeabs.peaks (0.74, 1.43, 44.63 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + HB3 LEU 91 OK 100 100 100 100 2.1-2.3 3.1=100 QD2 LEU 93 + HB3 LEU 91 OK 95 97 100 98 2.1-2.6 7604/1.8=58...(21) Violated in 0 structures by 0.00 A. Peak 4393 from cnoeabs.peaks (7.75, 1.49, 26.38 ppm; 4.10 A): 2 out of 11 assignments used, quality = 1.00: * H LEU 91 + HG LEU 91 OK 100 100 100 100 2.0-2.4 1219=100, 1218/4396=78...(17) H SER 90 + HG LEU 91 OK 68 73 100 93 3.5-4.3 4.6/1219=48, 7570/3.0=39...(13) H SER 90 - HG2 ARG 92 far 0 26 0 - 5.0-7.4 H LEU 91 - HG2 ARG 92 far 0 43 0 - 5.1-6.8 H SER 90 - HG3 ARG 92 far 0 28 0 - 5.2-7.2 H LEU 91 - HG3 ARG 92 far 0 46 0 - 5.3-6.9 H LEU 91 - HG LEU 93 far 0 91 0 - 5.9-7.0 H SER 90 - HG LEU 93 far 0 61 0 - 7.2-8.6 H ASN 118 - HG LEU 91 far 0 97 0 - 8.0-8.5 H LEU 58 - HG LEU 91 far 0 73 0 - 8.1-9.1 H ASN 118 - HG LEU 93 far 0 86 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (4.51, 1.49, 26.38 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 91 + HG LEU 91 OK 100 100 100 100 3.4-3.5 3.7=100 HA LEU 91 - HG2 ARG 92 far 0 43 0 - 5.7-6.8 HA LEU 91 - HG3 ARG 92 far 0 46 0 - 5.9-6.8 HA LEU 91 - HG LEU 93 far 0 91 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 4395 from cnoeabs.peaks (1.74, 1.49, 26.38 ppm; 3.50 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 91 + HG LEU 91 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 LEU 91 + HG LEU 93 OK 62 91 70 97 3.8-4.5 7604/2.1=56, 4383=32...(21) HB3 LEU 55 - HG LEU 91 far 0 89 0 - 5.9-7.0 HB2 LEU 91 - HG2 ARG 92 far 0 43 0 - 5.9-7.2 HB2 LEU 91 - HG3 ARG 92 far 0 46 0 - 6.0-7.2 HG LEU 117 - HG LEU 91 far 0 63 0 - 6.4-7.0 HG LEU 117 - HG LEU 93 far 0 51 0 - 8.1-9.5 HB3 LEU 55 - HG LEU 93 far 0 75 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (1.43, 1.49, 26.38 ppm; 2.71 A): 1 out of 13 assignments used, quality = 0.99: * HB3 LEU 91 + HG LEU 91 OK 99 100 100 99 3.0-3.0 3.0=74, 4403/2.1=50...(15) HG LEU 59 - HG LEU 91 far 3 65 5 - 3.4-5.5 HB3 LEU 91 - HG LEU 93 far 0 91 0 - 4.6-5.2 QB ALA 89 - HG2 ARG 92 far 0 39 0 - 4.9-6.9 QB ALA 89 - HG3 ARG 92 far 0 42 0 - 5.1-6.7 QB ALA 89 - HG LEU 91 far 0 97 0 - 5.1-6.1 HB3 LEU 91 - HG2 ARG 92 far 0 43 0 - 6.8-7.9 HB3 LEU 91 - HG3 ARG 92 far 0 46 0 - 6.9-7.8 QB ALA 89 - HG LEU 93 far 0 84 0 - 7.4-8.8 HG LEU 59 - HG2 ARG 92 far 0 23 0 - 9.0-13.3 HG LEU 59 - HG LEU 93 far 0 54 0 - 9.5-11.5 QB ALA 122 - HG LEU 91 far 0 90 0 - 9.6-10.3 HG LEU 59 - HG3 ARG 92 far 0 24 0 - 9.9-13.4 Violated in 20 structures by 0.31 A. Peak 4397 from cnoeabs.peaks (1.49, 1.49, 26.38 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 91 + HG LEU 91 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 90 90 - 100 HG3 ARG 92 + HG3 ARG 92 OK 34 34 - 100 HG2 ARG 92 + HG2 ARG 92 OK 29 29 - 100 Peak 4398 from cnoeabs.peaks (0.82, 1.49, 26.38 ppm; 3.31 A): 2 out of 14 assignments used, quality = 1.00: * QD2 LEU 91 + HG LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 93 + HG LEU 93 OK 82 82 100 100 2.1-2.1 2.1=100 QD1 LEU 59 - HG LEU 91 poor 18 68 90 29 2.2-5.3 1220/1219=12...(8) QD1 LEU 93 - HG LEU 91 far 0 95 0 - 4.9-5.8 QD2 LEU 91 - HG LEU 93 far 0 91 0 - 6.1-6.5 QD2 LEU 91 - HG2 ARG 92 far 0 43 0 - 6.6-7.9 QD2 LEU 91 - HG3 ARG 92 far 0 46 0 - 6.8-7.8 QD1 LEU 59 - HG LEU 93 far 0 56 0 - 6.8-10.5 QD1 LEU 59 - HG2 ARG 92 far 0 24 0 - 7.1-9.3 QD1 LEU 59 - HG3 ARG 92 far 0 25 0 - 7.6-9.3 QD1 LEU 93 - HG3 ARG 92 far 0 40 0 - 8.0-8.9 QD1 LEU 93 - HG2 ARG 92 far 0 37 0 - 8.2-8.7 QG1 VAL 115 - HG LEU 93 far 0 80 0 - 8.9-9.8 HB2 ASN 118 - HG LEU 91 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (0.74, 1.49, 26.38 ppm; 2.96 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 91 + HG LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 91 OK 88 97 100 91 3.1-3.3 7604/3.0=32, 4502=24...(24) QD2 LEU 93 + HG LEU 93 OK 84 84 100 100 2.1-2.1 2.1=100 QD1 LEU 91 - HG LEU 93 far 0 91 0 - 4.2-4.5 QD2 LEU 93 - HG3 ARG 92 far 0 42 0 - 5.9-7.3 QD2 LEU 93 - HG2 ARG 92 far 0 39 0 - 5.9-7.2 QD1 LEU 91 - HG3 ARG 92 far 0 46 0 - 7.3-8.5 QD1 LEU 91 - HG2 ARG 92 far 0 43 0 - 7.3-8.4 QD1 LEU 84 - HG LEU 93 far 0 90 0 - 7.6-8.2 QG2 ILE 63 - HG LEU 91 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (7.75, 0.82, 22.64 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.6-3.0 1219/2.1=78, 3.0/4401=74...(16) H SER 90 + QD2 LEU 91 OK 65 73 95 93 4.0-4.7 7570/3.1=32, 7568=32...(11) H ASN 118 - QD2 LEU 91 far 0 97 0 - 5.9-6.6 H LEU 58 - QD2 LEU 91 far 0 73 0 - 6.2-7.4 H LEU 126 - QD2 LEU 91 far 0 78 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 4401 from cnoeabs.peaks (4.51, 0.82, 22.64 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.0-2.4 4377=88, 4376/2.1=46...(17) Violated in 0 structures by 0.00 A. Peak 4402 from cnoeabs.peaks (1.74, 0.82, 22.64 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 91 + QD2 LEU 91 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 117 - QD2 LEU 91 far 0 63 0 - 5.0-5.7 HB3 LEU 55 - QD2 LEU 91 far 0 89 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (1.43, 0.82, 22.64 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.3-2.5 3.1=79, 4396/2.1=65...(14) HG LEU 59 - QD2 LEU 91 lone 4 65 55 12 2.6-4.4 ~4497=3, 2.1/3429=3...(5) QB ALA 89 - QD2 LEU 91 far 0 97 0 - 5.3-6.2 QB ALA 122 - QD2 LEU 91 far 0 90 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 4404 from cnoeabs.peaks (1.49, 0.82, 22.64 ppm; 2.84 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 91 + QD2 LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 58 - QD2 LEU 91 far 0 100 0 - 4.4-5.6 HB2 LEU 93 - QD2 LEU 91 far 0 73 0 - 6.1-6.3 HG LEU 93 - QD2 LEU 91 far 0 100 0 - 6.1-6.5 HG2 ARG 92 - QD2 LEU 91 far 0 81 0 - 6.6-7.9 HG3 ARG 92 - QD2 LEU 91 far 0 85 0 - 6.8-7.8 HG2 LYS 119 - QD2 LEU 91 far 0 60 0 - 8.3-9.1 HB3 LEU 114 - QD2 LEU 91 far 0 97 0 - 9.3-10.1 HG3 ARG 57 - QD2 LEU 91 far 0 78 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4405 from cnoeabs.peaks (0.82, 0.82, 22.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 91 + QD2 LEU 91 OK 100 100 - 100 Peak 4406 from cnoeabs.peaks (0.74, 0.82, 22.64 ppm; 2.66 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 91 + QD2 LEU 91 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 93 - QD2 LEU 91 far 5 97 5 - 3.6-3.8 QG2 ILE 63 - QD2 LEU 91 far 0 89 0 - 9.3-10.5 QD1 LEU 114 - QD2 LEU 91 far 0 83 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (7.75, 0.74, 26.35 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 91 + QD1 LEU 91 OK 100 100 100 100 3.6-3.9 1219/2.1=84, 4.5=71...(16) H ASN 118 + QD1 LEU 91 OK 29 97 45 66 4.7-5.1 3.6/8004=27...(8) H SER 90 - QD1 LEU 91 far 0 73 0 - 4.9-5.5 H LEU 58 - QD1 LEU 91 far 0 73 0 - 6.1-7.4 H ASN 118 - QD1 LEU 114 far 0 50 0 - 6.8-7.2 H GLY 48 - QD1 LEU 114 far 0 37 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (4.51, 0.74, 26.35 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 91 + QD1 LEU 91 OK 100 100 100 100 3.8-3.9 3.9=100 HA LEU 101 - QD1 LEU 114 far 0 46 0 - 7.3-8.4 HA LEU 27 - QD1 LEU 114 far 0 24 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4409 from cnoeabs.peaks (1.74, 0.74, 26.35 ppm; 3.35 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 91 + QD1 LEU 91 OK 100 100 100 100 2.4-2.5 3.1=100 HG LEU 117 + QD1 LEU 91 OK 40 63 100 63 3.8-4.1 2.1/8372=26, 3.6/8004=18...(11) HB3 LEU 55 - QD1 LEU 91 far 0 89 0 - 4.3-5.3 HB2 LEU 45 - QD1 LEU 114 far 0 40 0 - 4.6-5.1 HG LEU 117 - QD1 LEU 114 far 0 27 0 - 6.7-7.2 HG2 GLN 42 - QD1 LEU 114 far 0 31 0 - 6.9-8.8 HB3 LEU 55 - QD1 LEU 114 far 0 42 0 - 7.8-8.4 HB3 LYS 46 - QD1 LEU 114 far 0 42 0 - 8.7-10.1 HB2 ARG 53 - QD1 LEU 114 far 0 52 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (1.43, 0.74, 26.35 ppm; 3.04 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 91 + QD1 LEU 91 OK 100 100 100 100 2.1-2.3 3.1=91, 4396/2.1=70...(17) HG LEU 59 - QD1 LEU 91 far 3 65 5 - 3.7-5.0 HB3 LEU 45 - QD1 LEU 114 far 0 37 0 - 4.2-5.1 QB ALA 89 - QD1 LEU 91 far 0 97 0 - 5.7-6.6 HB2 LEU 51 - QD1 LEU 114 far 0 50 0 - 6.6-7.5 QB ALA 122 - QD1 LEU 91 far 0 90 0 - 6.8-7.4 HB3 LEU 101 - QD1 LEU 114 far 0 50 0 - 7.5-8.4 HG LEU 24 - QD1 LEU 114 far 0 37 0 - 8.4-9.1 QB ALA 98 - QD1 LEU 114 far 0 52 0 - 8.9-10.0 HG LEU 24 - QD1 LEU 91 far 0 81 0 - 9.7-10.5 QB ALA 122 - QD1 LEU 114 far 0 44 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4411 from cnoeabs.peaks (1.49, 0.74, 26.35 ppm; 2.92 A): 2 out of 16 assignments used, quality = 1.00: * HG LEU 91 + QD1 LEU 91 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 114 + QD1 LEU 114 OK 46 49 100 94 2.2-2.4 3.1=82, 1355/1358=25...(8) HG LEU 93 - QD1 LEU 91 far 0 100 0 - 4.2-4.5 QB ALA 14 - QD1 LEU 114 far 0 33 0 - 4.2-5.1 HB2 LEU 93 - QD1 LEU 91 far 0 73 0 - 4.6-4.8 HB3 LEU 58 - QD1 LEU 91 far 0 100 0 - 5.0-6.3 HG3 ARG 92 - QD1 LEU 91 far 0 85 0 - 7.3-8.5 HG2 ARG 92 - QD1 LEU 91 far 0 81 0 - 7.3-8.4 HB3 LEU 114 - QD1 LEU 91 far 0 97 0 - 7.4-7.9 HG2 LYS 119 - QD1 LEU 91 far 0 60 0 - 7.5-8.6 HB2 LEU 24 - QD1 LEU 114 far 0 42 0 - 7.9-8.6 HG3 ARG 57 - QD1 LEU 114 far 0 36 0 - 8.6-10.8 HG2 LYS 119 - QD1 LEU 114 far 0 26 0 - 9.1-10.8 HG3 ARG 57 - QD1 LEU 91 far 0 78 0 - 9.4-10.9 HG2 LYS 109 - QD1 LEU 114 far 0 50 0 - 9.5-10.3 HG2 ARG 85 - QD1 LEU 91 far 0 98 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4412 from cnoeabs.peaks (0.82, 0.74, 26.35 ppm; 2.52 A): 3 out of 14 assignments used, quality = 1.00: * QD2 LEU 91 + QD1 LEU 91 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 93 + QD1 LEU 91 OK 49 95 60 87 2.6-3.7 4510=30, 8378/8053=14...(23) QD1 LEU 111 + QD1 LEU 114 OK 21 40 100 54 2.4-3.2 5024=18, 8166/6336=10...(10) QD1 LEU 59 - QD1 LEU 91 poor 8 68 50 23 2.7-5.3 7575/7576=7, 1220/4.5=4...(7) QG1 VAL 115 - QD1 LEU 114 far 0 46 0 - 6.1-6.4 HB2 ASN 118 - QD1 LEU 91 far 0 99 0 - 6.2-7.3 HB2 ASN 118 - QD1 LEU 114 far 0 52 0 - 6.3-8.3 QD1 LEU 93 - QD1 LEU 114 far 0 47 0 - 7.1-7.5 QG1 VAL 115 - QD1 LEU 91 far 0 93 0 - 7.3-7.7 QD1 ILE 22 - QD1 LEU 114 far 0 45 0 - 8.2-8.5 HG13 ILE 22 - QD1 LEU 114 far 0 36 0 - 8.8-9.2 QD1 LEU 111 - QD1 LEU 91 far 0 85 0 - 9.0-10.2 QD2 LEU 91 - QD1 LEU 114 far 0 54 0 - 9.6-10.2 QD1 LEU 59 - QD1 LEU 114 far 0 30 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4413 from cnoeabs.peaks (0.74, 0.74, 26.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 91 + QD1 LEU 91 OK 100 100 - 100 QD1 LEU 114 + QD1 LEU 114 OK 38 38 - 100 Peak 4414 from cnoeabs.peaks (7.96, 4.18, 56.14 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + HA ARG 92 OK 100 100 100 100 2.3-2.3 3.0=100 H ALA 89 - HA ARG 92 far 0 100 0 - 4.4-4.7 HE ARG 85 - HA ARG 92 far 0 83 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 4415 from cnoeabs.peaks (4.18, 4.18, 56.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 92 + HA ARG 92 OK 100 100 - 100 HA LEU 126 + HA LEU 126 OK 49 49 - 100 Peak 4416 from cnoeabs.peaks (1.88, 4.18, 56.14 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 92 + HA ARG 92 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 LEU 58 - HA LEU 126 far 0 74 0 - 7.7-12.1 HB2 LEU 84 - HA ARG 92 far 0 65 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (1.81, 4.18, 56.14 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 92 + HA ARG 92 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 ARG 57 - HA LEU 126 far 0 73 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 4418 from cnoeabs.peaks (1.51, 4.18, 56.14 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.99: HG3 ARG 92 + HA ARG 92 OK 93 100 100 93 2.1-3.6 3.9=60, 3.0/4455=20...(18) * HG2 ARG 92 + HA ARG 92 OK 92 100 100 92 2.1-3.4 3.9=60, 3.0/4455=20...(18) HG LEU 93 - HA ARG 92 far 0 87 0 - 5.2-6.2 HG LEU 91 - HA ARG 92 far 0 81 0 - 5.9-6.4 HB3 LEU 58 - HA LEU 126 far 0 49 0 - 6.0-10.3 HG2 ARG 85 - HA ARG 92 far 0 96 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 4419 from cnoeabs.peaks (1.51, 4.18, 56.14 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.99: * HG3 ARG 92 + HA ARG 92 OK 93 100 100 93 2.1-3.6 3.9=60, 3.0/4455=20...(18) HG2 ARG 92 + HA ARG 92 OK 92 100 100 92 2.1-3.4 3.9=60, 3.0/4455=20...(18) HG LEU 93 - HA ARG 92 far 0 90 0 - 5.2-6.2 HG LEU 91 - HA ARG 92 far 0 85 0 - 5.9-6.4 HB3 LEU 58 - HA LEU 126 far 0 53 0 - 6.0-10.3 HG2 ARG 85 - HA ARG 92 far 0 97 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 4420 from cnoeabs.peaks (3.15, 4.18, 56.14 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 92 + HA ARG 92 OK 100 100 100 100 2.9-4.4 5.0=54, 1.8/4463=39...(23) HD3 ARG 92 + HA ARG 92 OK 100 100 100 100 2.4-4.6 5.0=54, 1.8/4455=39...(23) Violated in 0 structures by 0.00 A. Peak 4421 from cnoeabs.peaks (3.15, 4.18, 56.14 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 92 + HA ARG 92 OK 100 100 100 100 2.9-4.4 5.0=54, 1.8/4463=39...(23) * HD3 ARG 92 + HA ARG 92 OK 100 100 100 100 2.4-4.6 5.0=54, 1.8/4455=39...(23) Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.96, 1.88, 27.57 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 92 + HB2 ARG 92 OK 100 100 100 100 3.2-3.2 3.6=100 H ALA 89 - HB2 ARG 92 far 0 100 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (4.18, 1.88, 27.57 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4424 from cnoeabs.peaks (1.88, 1.88, 27.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 92 + HB2 ARG 92 OK 100 100 - 100 Peak 4425 from cnoeabs.peaks (1.81, 1.88, 27.57 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (1.51, 1.88, 27.57 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.3-2.9 3.0=100 HG LEU 91 - HB2 ARG 92 far 0 81 0 - 6.3-6.6 HG LEU 93 - HB2 ARG 92 far 0 87 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 4427 from cnoeabs.peaks (1.51, 1.88, 27.57 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 91 - HB2 ARG 92 far 0 85 0 - 6.3-6.6 HG LEU 93 - HB2 ARG 92 far 0 90 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 4428 from cnoeabs.peaks (3.15, 1.88, 27.57 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.2-3.6 3.5=100 HD3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.0-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4429 from cnoeabs.peaks (3.15, 1.88, 27.57 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.0-4.1 3.5=100 HD2 ARG 92 + HB2 ARG 92 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4430 from cnoeabs.peaks (7.96, 1.81, 27.57 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + HB3 ARG 92 OK 100 100 100 100 4.1-4.1 3.6=100 H ALA 89 - HB3 ARG 92 far 0 100 0 - 6.9-7.3 H VAL 66 - HG3 ARG 53 far 0 81 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (4.18, 1.81, 27.57 ppm; 4.02 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.8-2.8 3.0=100 HA PRO 68 - HG3 ARG 53 far 0 80 0 - 5.6-8.1 HA VAL 66 - HG3 ARG 53 far 0 42 0 - 6.2-9.9 HA GLU 56 - HG3 ARG 53 far 0 65 0 - 6.7-9.4 HA GLU 28 - HG3 ARG 53 far 0 44 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (1.88, 1.81, 27.57 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 50 - HG3 ARG 53 far 0 76 0 - 4.9-8.4 HG3 PRO 68 - HG3 ARG 53 far 0 79 0 - 8.1-11.2 HG LEU 55 - HG3 ARG 53 far 0 77 0 - 8.3-10.0 HB3 GLU 28 - HG3 ARG 53 far 0 79 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 4433 from cnoeabs.peaks (1.81, 1.81, 27.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 92 + HB3 ARG 92 OK 100 100 - 100 HG3 ARG 53 + HG3 ARG 53 OK 58 58 - 100 Peak 4434 from cnoeabs.peaks (1.51, 1.81, 27.57 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HB3 ARG 92 far 0 87 0 - 6.6-7.2 HG LEU 91 - HB3 ARG 92 far 0 81 0 - 7.4-7.8 HB2 LEU 24 - HG3 ARG 53 far 0 80 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (1.51, 1.81, 27.57 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 93 - HB3 ARG 92 far 0 90 0 - 6.6-7.2 HG LEU 91 - HB3 ARG 92 far 0 85 0 - 7.4-7.8 HB2 LEU 24 - HG3 ARG 53 far 0 80 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4436 from cnoeabs.peaks (3.15, 1.81, 27.57 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: * HD2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.1-4.2 3.5=100 HD3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.8-3.6 3.5=100 HD2 ARG 53 + HG3 ARG 53 OK 44 44 100 100 2.3-3.0 3.0=100 HD3 ARG 57 - HG3 ARG 53 far 0 52 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. Peak 4437 from cnoeabs.peaks (3.15, 1.81, 27.57 ppm; 3.79 A): 3 out of 4 assignments used, quality = 1.00: HD2 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.1-4.2 3.5=100 * HD3 ARG 92 + HB3 ARG 92 OK 100 100 100 100 2.8-3.6 3.5=100 HD2 ARG 53 + HG3 ARG 53 OK 46 46 100 100 2.3-3.0 3.0=100 HD3 ARG 57 - HG3 ARG 53 far 0 50 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. Peak 4438 from cnoeabs.peaks (7.96, 1.51, 26.76 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: H ARG 92 + HG3 ARG 92 OK 97 100 100 97 3.4-4.9 4.9=58, 3.0/4419=38...(12) * H ARG 92 + HG2 ARG 92 OK 97 100 100 97 3.3-4.9 4.9=58, 3.0/4418=38...(12) H ARG 92 + HG LEU 91 OK 43 43 100 98 3.7-4.2 5792/2.1=71, 3.6/4376=51...(10) H ALA 89 - HG2 ARG 92 poor 20 100 20 - 4.8-7.2 H ALA 89 - HG LEU 91 poor 13 42 55 57 4.3-5.5 5789/3.0=26...(6) H ALA 89 - HG3 ARG 92 far 5 100 5 - 5.0-7.2 HE ARG 85 - HG3 ARG 92 far 0 83 0 - 8.7-14.3 HE ARG 85 - HG2 ARG 92 far 0 83 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (4.18, 1.51, 26.76 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.1-3.4 3.9=100 HA ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.1-3.6 3.9=100 HA ARG 92 - HG LEU 91 far 0 43 0 - 5.9-6.4 HA GLU 56 - HG LEU 91 far 0 34 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (1.88, 1.51, 26.76 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LEU 58 - HG LEU 91 far 0 43 0 - 5.9-7.8 HG LEU 55 - HG LEU 91 far 0 41 0 - 6.2-7.7 HB2 ARG 92 - HG LEU 91 far 0 43 0 - 6.3-6.6 HB2 LYS 119 - HG LEU 91 far 0 40 0 - 9.3-9.8 HB2 LEU 84 - HG LEU 91 far 0 23 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (1.81, 1.51, 26.76 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 92 - HG LEU 91 far 0 43 0 - 7.4-7.8 HG13 ILE 63 - HG LEU 91 far 0 37 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 29 29 - 100 Peak 4443 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 32 32 - 100 Reference assignment not found: HG3 ARG 92 - HG2 ARG 92 Peak 4444 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 - HG LEU 91 far 0 43 0 - 6.4-8.9 HD2 ARG 92 - HG LEU 91 far 0 43 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 - HG LEU 91 far 0 43 0 - 6.4-8.9 HD2 ARG 92 - HG LEU 91 far 0 43 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 4446 from cnoeabs.peaks (7.96, 1.51, 26.76 ppm; 4.11 A): 3 out of 8 assignments used, quality = 1.00: * H ARG 92 + HG3 ARG 92 OK 97 100 100 97 3.4-4.9 4.9=58, 3.0/4419=38...(12) H ARG 92 + HG2 ARG 92 OK 97 100 100 97 3.3-4.9 4.9=58, 3.0/4418=38...(12) H ARG 92 + HG LEU 91 OK 46 46 100 99 3.7-4.2 5792/2.1=71, 3.6/4376=54...(10) H ALA 89 - HG2 ARG 92 poor 20 100 20 - 4.8-7.2 H ALA 89 - HG LEU 91 poor 15 45 55 58 4.3-5.5 5789/3.0=26...(6) H ALA 89 - HG3 ARG 92 far 5 100 5 - 5.0-7.2 HE ARG 85 - HG3 ARG 92 far 0 83 0 - 8.7-14.3 HE ARG 85 - HG2 ARG 92 far 0 83 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4447 from cnoeabs.peaks (4.18, 1.51, 26.76 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.1-3.6 3.9=100 HA ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.1-3.4 3.9=100 HA ARG 92 - HG LEU 91 far 0 46 0 - 5.9-6.4 HA GLU 56 - HG LEU 91 far 0 36 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 4448 from cnoeabs.peaks (1.88, 1.51, 26.76 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 58 - HG LEU 91 far 0 46 0 - 5.9-7.8 HG LEU 55 - HG LEU 91 far 0 44 0 - 6.2-7.7 HB2 ARG 92 - HG LEU 91 far 0 46 0 - 6.3-6.6 HB2 LYS 119 - HG LEU 91 far 0 43 0 - 9.3-9.8 HB2 LEU 84 - HG LEU 91 far 0 24 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4449 from cnoeabs.peaks (1.81, 1.51, 26.76 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 92 - HG LEU 91 far 0 46 0 - 7.4-7.8 HG13 ILE 63 - HG LEU 91 far 0 39 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 4450 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 32 32 - 100 Reference assignment not found: HG2 ARG 92 - HG3 ARG 92 Peak 4451 from cnoeabs.peaks (1.51, 1.51, 26.76 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 ARG 92 + HG3 ARG 92 OK 100 100 - 100 HG2 ARG 92 + HG2 ARG 92 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 34 34 - 100 Peak 4452 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 - HG LEU 91 far 0 46 0 - 6.4-8.9 HD2 ARG 92 - HG LEU 91 far 0 46 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 4453 from cnoeabs.peaks (3.15, 1.51, 26.76 ppm; 3.58 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 92 + HG3 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 92 + HG2 ARG 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 92 - HG LEU 91 far 0 46 0 - 6.4-8.9 HD2 ARG 92 - HG LEU 91 far 0 46 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 4454 from cnoeabs.peaks (7.96, 3.15, 42.96 ppm; 4.37 A): 2 out of 7 assignments used, quality = 0.98: * H ARG 92 + HD2 ARG 92 OK 89 100 90 99 3.2-5.4 3.6/4456=36, 6.1=36...(14) H ARG 92 + HD3 ARG 92 OK 79 100 80 99 3.2-5.5 3.6/4456=36, 6.1=36...(14) H ALA 89 - HD2 ARG 92 far 5 100 5 - 4.5-7.8 H ALA 89 - HD3 ARG 92 far 5 100 5 - 5.1-8.1 HE ARG 85 - HD3 ARG 81 far 0 37 0 - 6.7-11.4 HE ARG 85 - HD3 ARG 92 far 0 83 0 - 8.9-16.0 H VAL 66 - HD3 ARG 81 far 0 52 0 - 9.7-14.9 Violated in 5 structures by 0.01 A. Peak 4455 from cnoeabs.peaks (4.18, 3.15, 42.96 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.9-4.4 5.0=50, 3.0/4456=36...(23) HA ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.4-4.6 5.0=50, 3.0/4456=36...(23) HA SER 78 - HD3 ARG 81 poor 20 39 50 - 2.2-6.1 HA VAL 66 - HD3 ARG 81 far 0 25 0 - 7.5-12.6 Violated in 0 structures by 0.00 A. Peak 4456 from cnoeabs.peaks (1.88, 3.15, 42.96 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 92 + HD2 ARG 92 OK 98 100 100 98 2.2-3.6 3.5=76, 1.8/4457=32...(20) HB2 ARG 92 + HD3 ARG 92 OK 98 100 100 98 2.0-4.1 3.5=76, 1.8/4457=32...(20) HB2 LEU 84 - HD3 ARG 81 far 1 27 5 - 4.0-9.1 HG LEU 84 - HD3 ARG 81 far 0 46 0 - 4.5-8.4 Violated in 11 structures by 0.03 A. Peak 4457 from cnoeabs.peaks (1.81, 3.15, 42.96 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.1-4.2 3.5=93, 1.8/4456=39...(20) HB3 ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.8-3.6 3.5=93, 1.8/4456=39...(20) HG2 GLU 75 - HD3 ARG 81 far 0 49 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 10 assignments used, quality = 1.00: * HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 46 0 - 4.4-9.7 HG LEU 91 - HD3 ARG 92 far 0 81 0 - 6.4-8.9 HG LEU 91 - HD2 ARG 92 far 0 81 0 - 6.5-9.3 HG LEU 93 - HD3 ARG 92 far 0 87 0 - 7.3-10.0 HG LEU 93 - HD2 ARG 92 far 0 87 0 - 7.4-9.6 HG2 ARG 85 - HD3 ARG 92 far 0 96 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 4459 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 10 assignments used, quality = 1.00: * HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4456=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 47 0 - 4.4-9.7 HG LEU 91 - HD3 ARG 92 far 0 85 0 - 6.4-8.9 HG LEU 91 - HD2 ARG 92 far 0 85 0 - 6.5-9.3 HG LEU 93 - HD3 ARG 92 far 0 90 0 - 7.3-10.0 HG LEU 93 - HD2 ARG 92 far 0 90 0 - 7.4-9.6 HG2 ARG 85 - HD3 ARG 92 far 0 97 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 39 39 - 100 Peak 4461 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 38 38 - 100 Reference assignment not found: HD3 ARG 92 - HD2 ARG 92 Peak 4463 from cnoeabs.peaks (4.18, 3.15, 42.96 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.9-4.4 5.0=50, 3.0/4464=36...(23) * HA ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.4-4.6 5.0=50, 3.0/4464=36...(23) HA SER 78 - HD3 ARG 81 poor 19 38 50 - 2.2-6.1 HA VAL 66 - HD3 ARG 81 far 0 24 0 - 7.5-12.6 Violated in 0 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (1.88, 3.15, 42.96 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 92 + HD2 ARG 92 OK 98 100 100 98 2.2-3.6 3.5=76, 1.8/4465=32...(20) * HB2 ARG 92 + HD3 ARG 92 OK 98 100 100 98 2.0-4.1 3.5=76, 1.8/4465=32...(20) HB2 LEU 84 - HD3 ARG 81 far 1 26 5 - 4.0-9.1 HG LEU 84 - HD3 ARG 81 far 0 44 0 - 4.5-8.4 Violated in 11 structures by 0.03 A. Peak 4465 from cnoeabs.peaks (1.81, 3.15, 42.96 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 92 + HD2 ARG 92 OK 100 100 100 100 2.1-4.2 3.5=93, 1.8/4464=39...(20) * HB3 ARG 92 + HD3 ARG 92 OK 100 100 100 100 2.8-3.6 3.5=93, 1.8/4464=39...(20) HG2 GLU 75 - HD3 ARG 81 far 0 48 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 4466 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 10 assignments used, quality = 1.00: HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) * HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 44 0 - 4.4-9.7 HG LEU 91 - HD3 ARG 92 far 0 81 0 - 6.4-8.9 HG LEU 91 - HD2 ARG 92 far 0 81 0 - 6.5-9.3 HG LEU 93 - HD3 ARG 92 far 0 87 0 - 7.3-10.0 HG LEU 93 - HD2 ARG 92 far 0 87 0 - 7.4-9.6 HG2 ARG 85 - HD3 ARG 92 far 0 96 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 4467 from cnoeabs.peaks (1.51, 3.15, 42.96 ppm; 2.86 A): 4 out of 10 assignments used, quality = 1.00: HG3 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 92 + HD2 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) * HG3 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.4-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 92 + HD3 ARG 92 OK 97 100 100 97 2.2-3.0 3.0=90, 3.0/4464=20...(10) HG2 ARG 85 - HD3 ARG 81 far 0 46 0 - 4.4-9.7 HG LEU 91 - HD3 ARG 92 far 0 85 0 - 6.4-8.9 HG LEU 91 - HD2 ARG 92 far 0 85 0 - 6.5-9.3 HG LEU 93 - HD3 ARG 92 far 0 90 0 - 7.3-10.0 HG LEU 93 - HD2 ARG 92 far 0 90 0 - 7.4-9.6 HG2 ARG 85 - HD3 ARG 92 far 0 97 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 4468 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 38 38 - 100 Reference assignment not found: HD2 ARG 92 - HD3 ARG 92 Peak 4469 from cnoeabs.peaks (3.15, 3.15, 42.96 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 ARG 92 + HD3 ARG 92 OK 100 100 - 100 HD2 ARG 92 + HD2 ARG 92 OK 100 100 - 100 HD3 ARG 81 + HD3 ARG 81 OK 37 37 - 100 Peak 4470 from cnoeabs.peaks (7.09, 4.38, 53.97 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 HE ARG 92 - HA LEU 93 far 0 92 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (4.38, 4.38, 53.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 4472 from cnoeabs.peaks (1.47, 4.38, 53.97 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.3 3.0=100 HG LEU 93 + HA LEU 93 OK 65 65 100 99 3.6-3.6 2.1/4475=61, 2.1/4476=55...(19) HG LEU 91 - HA LEU 93 far 0 73 0 - 7.1-7.4 QB ALA 89 - HA LEU 93 far 0 71 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (1.38, 4.38, 53.97 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-2.6 3.0=100 QG2 THR 121 - HA LEU 93 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 4474 from cnoeabs.peaks (1.49, 4.38, 53.97 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 3.6-3.6 2.1/4475=64, 2.1/4476=58...(20) HB2 LEU 93 + HA LEU 93 OK 65 65 100 100 2.3-2.3 3.0=100 HG2 ARG 92 - HA LEU 93 far 0 87 0 - 6.2-6.7 HG3 ARG 92 - HA LEU 93 far 0 90 0 - 6.2-6.9 HG LEU 91 - HA LEU 93 far 0 100 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 4475 from cnoeabs.peaks (0.76, 4.38, 53.97 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 3.6-3.9 3.8=76, 2.1/4476=60...(19) QD1 LEU 91 - HA LEU 93 far 0 97 0 - 5.6-5.8 Violated in 20 structures by 0.37 A. Peak 4476 from cnoeabs.peaks (0.83, 4.38, 53.97 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.8-4.0 3.8=95, 2.1/4475=75...(19) QD2 LEU 91 - HA LEU 93 far 0 95 0 - 6.4-6.8 QD1 LEU 59 - HA LEU 93 far 0 95 0 - 8.2-10.6 QD2 LEU 55 - HA LEU 93 far 0 85 0 - 9.3-10.5 QG1 VAL 115 - HA LEU 93 far 0 100 0 - 9.5-10.7 Violated in 20 structures by 0.19 A. Peak 4477 from cnoeabs.peaks (7.09, 1.47, 43.83 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 93 + HB2 LEU 93 OK 100 100 100 100 3.6-3.6 3.8=100 QD PHE 83 - HB3 LEU 58 far 0 33 0 - 8.3-10.0 QD PHE 83 - HB2 LEU 93 far 0 78 0 - 9.1-10.1 HE ARG 92 - HB2 LEU 93 far 0 92 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4478 from cnoeabs.peaks (4.38, 1.47, 43.83 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-2.3 3.0=100 HB THR 116 + HB2 LEU 93 OK 96 97 100 100 3.3-4.7 2.1/7609=76, 7985/3.1=57...(13) HA THR 121 - HB3 LEU 58 far 2 24 10 - 4.7-6.2 HA THR 121 - HB2 LEU 93 far 0 60 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4479 from cnoeabs.peaks (1.47, 1.47, 43.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 HB3 LEU 58 + HB3 LEU 58 OK 33 33 - 100 Peak 4480 from cnoeabs.peaks (1.38, 1.47, 43.83 ppm; 3.04 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 121 + HB3 LEU 58 OK 43 49 100 87 2.0-3.5 6367/3.1=41, 8090/1.8=38...(8) HG LEU 59 - HB3 LEU 58 poor 20 37 85 62 2.4-5.7 1056/274=21, 8304/1.8=17...(7) QG2 THR 121 - HB2 LEU 93 far 0 99 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 4481 from cnoeabs.peaks (1.49, 1.47, 43.83 ppm; diagonal): 2 out of 2 assignments used, quality = 0.83: HB2 LEU 93 + HB2 LEU 93 OK 65 65 - 100 HB3 LEU 58 + HB3 LEU 58 OK 49 49 - 100 Reference assignment not found: HG LEU 93 - HB2 LEU 93 Peak 4482 from cnoeabs.peaks (0.76, 1.47, 43.83 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.9-3.2 3.1=100 QD1 LEU 91 + HB2 LEU 93 OK 94 97 100 97 4.6-4.8 4489/1.8=37...(18) QD1 LEU 91 - HB3 LEU 58 far 0 46 0 - 5.0-6.3 QD2 LEU 93 - HB3 LEU 58 far 0 50 0 - 7.6-9.2 QD1 LEU 84 - HB2 LEU 93 far 0 99 0 - 9.5-10.3 QG2 ILE 63 - HB3 LEU 58 far 0 49 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (0.83, 1.47, 43.83 ppm; 3.86 A): 1 out of 13 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-2.1 3.1=100 QD1 LEU 59 - HB3 LEU 58 far 4 44 10 - 3.9-5.1 QD2 LEU 91 - HB3 LEU 58 far 4 44 10 - 4.4-5.6 QD2 LEU 55 - HB3 LEU 58 far 0 37 0 - 5.6-8.1 QD2 LEU 91 - HB2 LEU 93 far 0 95 0 - 6.1-6.3 HB2 ASN 118 - HB3 LEU 58 far 0 48 0 - 6.6-9.8 QG1 VAL 115 - HB2 LEU 93 far 0 100 0 - 7.8-8.8 QD1 LEU 59 - HB2 LEU 93 far 0 95 0 - 7.8-10.5 QD2 LEU 114 - HB2 LEU 93 far 0 76 0 - 8.5-9.4 QD2 LEU 55 - HB2 LEU 93 far 0 85 0 - 8.7-9.8 QD1 LEU 93 - HB3 LEU 58 far 0 50 0 - 8.7-10.4 QD2 LEU 114 - HB3 LEU 58 far 0 32 0 - 9.0-10.2 HB2 ASN 118 - HB2 LEU 93 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4484 from cnoeabs.peaks (7.09, 1.38, 43.83 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-2.4 3.8=100 HE ARG 92 - HB3 LEU 93 far 0 92 0 - 8.3-10.1 QD PHE 83 - HB3 LEU 93 far 0 78 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 4485 from cnoeabs.peaks (4.38, 1.38, 43.83 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-2.6 3.0=100 HB THR 116 + HB3 LEU 93 OK 91 97 95 100 4.0-5.0 7985/4508=58...(14) HA THR 121 - HB3 LEU 93 far 0 60 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 4486 from cnoeabs.peaks (1.47, 1.38, 43.83 ppm; 2.94 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 93 + HB3 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 93 + HB3 LEU 93 OK 65 65 100 100 2.9-3.0 3.0=96, 2.1/4508=63...(18) HG LEU 91 - HB3 LEU 93 far 0 73 0 - 5.2-5.4 QB ALA 89 - HB3 LEU 93 far 0 71 0 - 8.2-8.6 HG2 LYS 119 - HB3 LEU 93 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 4487 from cnoeabs.peaks (1.38, 1.38, 43.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 4488 from cnoeabs.peaks (1.49, 1.38, 43.83 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 93 + HB3 LEU 93 OK 65 65 100 100 1.8-1.8 1.8=100 HG LEU 91 - HB3 LEU 93 far 0 100 0 - 5.2-5.4 HG2 ARG 92 - HB3 LEU 93 far 0 87 0 - 7.1-7.8 HG3 ARG 92 - HB3 LEU 93 far 0 90 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 4489 from cnoeabs.peaks (0.76, 1.38, 43.83 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + HB3 LEU 93 OK 100 100 100 100 1.9-2.3 3.1=100 QD1 LEU 91 + HB3 LEU 93 OK 95 97 100 98 3.4-3.6 4482/1.8=36...(22) QD1 LEU 84 - HB3 LEU 93 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4490 from cnoeabs.peaks (0.83, 1.38, 43.83 ppm; 3.96 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.6-2.9 3.1=100 QD2 LEU 91 + HB3 LEU 93 OK 56 95 60 98 4.7-4.9 7589/1233=38...(23) QD1 LEU 59 - HB3 LEU 93 far 0 95 0 - 6.5-9.0 QD2 LEU 55 - HB3 LEU 93 far 0 85 0 - 7.9-9.1 QG1 VAL 115 - HB3 LEU 93 far 0 100 0 - 8.4-9.3 QD2 LEU 114 - HB3 LEU 93 far 0 76 0 - 8.8-9.4 HB2 ASN 118 - HB3 LEU 93 far 0 99 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4491 from cnoeabs.peaks (7.09, 1.49, 26.18 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 93 + HG LEU 93 OK 100 100 100 100 2.9-3.7 455=90, 4498/2.1=71...(15) H LEU 93 + HG LEU 91 OK 85 91 95 99 4.5-4.8 7594/3.0=53, 7589/2.1=46...(10) QD PHE 83 - HG LEU 91 far 0 65 0 - 6.3-8.3 QD PHE 83 - HG LEU 93 far 0 78 0 - 7.1-8.1 HE ARG 92 - HG LEU 91 far 0 79 0 - 8.4-11.0 HE ARG 92 - HG LEU 93 far 0 92 0 - 9.4-11.1 HZ PHE 96 - HG LEU 93 far 0 96 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4492 from cnoeabs.peaks (4.38, 1.49, 26.18 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 3.6-3.6 4.3=100 HB THR 116 + HG LEU 93 OK 82 97 85 100 4.6-5.4 7985/2.1=76, ~7988=63...(15) HA THR 121 - HG LEU 91 far 0 49 0 - 6.9-7.8 HA LEU 93 - HG LEU 91 far 0 91 0 - 7.1-7.4 HB THR 116 - HG LEU 91 far 0 84 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 4493 from cnoeabs.peaks (1.47, 1.49, 26.18 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HG LEU 93 + HG LEU 93 OK 65 65 - 100 HG LEU 91 + HG LEU 91 OK 61 61 - 100 Reference assignment not found: HB2 LEU 93 - HG LEU 93 Peak 4494 from cnoeabs.peaks (1.38, 1.49, 26.18 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 59 - HG LEU 91 far 7 72 10 - 3.4-5.5 QG2 THR 121 - HG LEU 91 far 0 89 0 - 4.3-5.4 HB3 LEU 93 - HG LEU 91 far 0 91 0 - 5.2-5.4 QG2 THR 121 - HG LEU 93 far 0 99 0 - 7.5-8.6 HG LEU 59 - HG LEU 93 far 0 85 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 4495 from cnoeabs.peaks (1.49, 1.49, 26.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 HG LEU 91 + HG LEU 91 OK 90 90 - 100 Peak 4496 from cnoeabs.peaks (0.76, 1.49, 26.18 ppm; 3.32 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 91 OK 87 91 100 96 3.1-3.3 7604/3.0=42, 4502=29...(24) QD1 LEU 91 + HG LEU 91 OK 84 84 100 100 2.1-2.1 2.1=100 QD1 LEU 91 - HG LEU 93 far 10 97 10 - 4.2-4.5 QD1 LEU 84 - HG LEU 93 far 0 99 0 - 7.6-8.2 QG2 ILE 63 - HG LEU 91 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4497 from cnoeabs.peaks (0.83, 1.49, 26.18 ppm; 3.51 A): 3 out of 12 assignments used, quality = 1.00: * QD1 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 91 + HG LEU 91 OK 82 82 100 100 2.1-2.1 2.1=100 QD1 LEU 59 + HG LEU 91 OK 24 82 90 33 2.2-5.3 1220/1219=12...(8) QD2 LEU 55 - HG LEU 91 far 4 72 5 - 4.3-6.0 QD1 LEU 93 - HG LEU 91 far 0 91 0 - 4.9-5.8 QD2 LEU 91 - HG LEU 93 far 0 95 0 - 6.1-6.5 QD1 LEU 59 - HG LEU 93 far 0 95 0 - 6.8-10.5 QD2 LEU 55 - HG LEU 93 far 0 85 0 - 7.0-8.3 QD2 LEU 114 - HG LEU 93 far 0 76 0 - 7.7-8.1 QD2 LEU 114 - HG LEU 91 far 0 63 0 - 8.6-9.4 QG1 VAL 115 - HG LEU 93 far 0 100 0 - 8.9-9.8 HB2 ASN 118 - HG LEU 91 far 0 88 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 4498 from cnoeabs.peaks (7.09, 0.76, 24.83 ppm; 3.87 A): 1 out of 8 assignments used, quality = 1.00: * H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.6 455/2.1=81, 3.0/4475=66...(22) QD PHE 83 - QD2 LEU 93 far 0 78 0 - 5.2-6.1 QD PHE 40 - QD2 LEU 111 far 0 41 0 - 7.2-9.0 HE ARG 92 - QD2 LEU 93 far 0 92 0 - 7.7-9.2 HZ PHE 96 - QD2 LEU 93 far 0 96 0 - 8.0-9.2 HZ PHE 96 - QD2 LEU 111 far 0 70 0 - 8.5-10.3 QD PHE 40 - HG LEU 111 far 0 47 0 - 9.8-11.5 QD PHE 83 - QD2 LEU 111 far 0 53 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 4499 from cnoeabs.peaks (4.38, 0.76, 24.83 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 3.6-3.9 4475=93, 4476/2.1=57...(19) HB THR 116 + QD2 LEU 93 OK 81 97 85 99 3.6-4.3 2.1/8379=69, 7985/2.1=48...(15) HA THR 121 - QD2 LEU 93 far 0 60 0 - 6.9-8.3 HA MET 11 - QD2 LEU 111 far 0 64 0 - 7.4-9.1 HB THR 116 - HG LEU 111 far 0 79 0 - 8.3-10.4 HB THR 116 - QD2 LEU 111 far 0 71 0 - 8.7-9.9 HA MET 11 - HG LEU 111 far 0 71 0 - 8.7-12.0 HA SER 35 - QD2 LEU 111 far 0 75 0 - 9.6-10.9 Violated in 18 structures by 0.07 A. Peak 4500 from cnoeabs.peaks (1.47, 0.76, 24.83 ppm; 3.03 A): 5 out of 15 assignments used, quality = 1.00: * HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.9-3.2 3.1=89, 3.0/4475=41...(17) QB ALA 14 + QD2 LEU 111 OK 73 77 100 95 1.9-2.8 6305=28, ~7902=28...(23) HG LEU 91 + QD2 LEU 93 OK 66 73 100 90 3.1-3.3 3.0/7604=35, 4399=23...(23) HG LEU 93 + QD2 LEU 93 OK 65 65 100 100 2.1-2.1 2.1=100 QB ALA 14 + HG LEU 111 OK 47 85 60 92 3.4-4.3 6305=29, ~7902=27...(16) QB ALA 89 - QD2 LEU 93 far 0 71 0 - 5.7-6.2 HB3 LEU 58 - QD2 LEU 93 far 0 78 0 - 7.6-9.2 HG2 LYS 119 - QD2 LEU 93 far 0 100 0 - 7.9-9.7 HG2 LYS 109 - QD2 LEU 111 far 0 66 0 - 7.9-8.5 HB3 LEU 45 - QD2 LEU 111 far 0 66 0 - 8.5-10.3 HG2 LYS 119 - HG LEU 111 far 0 84 0 - 9.3-12.0 HG2 LYS 119 - QD2 LEU 111 far 0 76 0 - 9.3-11.7 HG2 LYS 109 - HG LEU 111 far 0 73 0 - 9.3-10.4 HB3 LEU 45 - HG LEU 111 far 0 73 0 - 9.5-12.1 HB3 LEU 101 - QD2 LEU 111 far 0 45 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4501 from cnoeabs.peaks (1.38, 0.76, 24.83 ppm; 3.29 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.3 3.1=100 HB2 LEU 111 + HG LEU 111 OK 83 83 100 100 2.3-3.0 3.0=100 HB2 LEU 111 + QD2 LEU 111 OK 75 75 100 100 2.2-3.1 3.1=100 QG2 THR 121 - QD2 LEU 93 far 0 99 0 - 4.6-5.8 HB VAL 110 - QD2 LEU 111 far 0 71 0 - 4.6-5.9 HG LEU 59 - QD2 LEU 93 far 0 85 0 - 6.1-7.5 HB VAL 110 - HG LEU 111 far 0 79 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (1.49, 0.76, 24.83 ppm; 3.10 A): 5 out of 14 assignments used, quality = 1.00: * HG LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 91 + QD2 LEU 93 OK 94 100 100 94 3.1-3.3 3.0/7604=37, 4399=31...(24) HB2 LEU 93 + QD2 LEU 93 OK 65 65 100 100 2.9-3.2 3.1=96, 3.0/4475=44...(17) QB ALA 14 + QD2 LEU 111 OK 39 43 100 91 1.9-2.8 ~7902=30, 2.1/6298=23...(19) QB ALA 14 + HG LEU 111 OK 29 49 65 90 3.4-4.3 ~7902=29, 2.1/6298=27...(15) HG3 ARG 92 - QD2 LEU 93 far 0 90 0 - 5.9-7.3 HG2 ARG 92 - QD2 LEU 93 far 0 87 0 - 5.9-7.2 HB3 LEU 114 - HG LEU 111 far 0 82 0 - 6.2-8.1 HB3 LEU 114 - QD2 LEU 111 far 0 74 0 - 6.3-7.6 HB3 LEU 58 - QD2 LEU 93 far 0 100 0 - 7.6-9.2 HB3 LEU 114 - QD2 LEU 93 far 0 99 0 - 7.7-8.5 HG2 LYS 109 - QD2 LEU 111 far 0 70 0 - 7.9-8.5 HG2 ARG 85 - QD2 LEU 93 far 0 99 0 - 8.6-10.3 HG2 LYS 109 - HG LEU 111 far 0 77 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (0.76, 0.76, 24.83 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 HG LEU 111 + HG LEU 111 OK 84 84 - 100 QD2 LEU 111 + QD2 LEU 111 OK 53 53 - 100 Peak 4504 from cnoeabs.peaks (0.83, 0.76, 24.83 ppm; 2.58 A): 1 out of 16 assignments used, quality = 1.00: * QD1 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 91 - QD2 LEU 93 far 0 95 0 - 3.6-3.8 QG1 VAL 115 - HG LEU 111 far 0 85 0 - 4.2-5.8 QD1 LEU 59 - QD2 LEU 93 far 0 95 0 - 4.3-7.1 QG1 VAL 115 - QD2 LEU 111 far 0 77 0 - 4.6-6.1 QD2 LEU 55 - QD2 LEU 93 far 0 85 0 - 4.7-5.7 QD2 LEU 114 - QD2 LEU 111 far 0 51 0 - 5.6-6.8 QD2 LEU 114 - QD2 LEU 93 far 0 76 0 - 5.9-6.4 QD2 LEU 114 - HG LEU 111 far 0 58 0 - 6.0-7.4 HB2 ASN 118 - QD2 LEU 93 far 0 99 0 - 7.0-9.1 QG1 VAL 115 - QD2 LEU 93 far 0 100 0 - 7.3-8.0 QD1 LEU 93 - HG LEU 111 far 0 85 0 - 8.4-9.8 QD1 LEU 93 - QD2 LEU 111 far 0 77 0 - 8.4-9.2 HB2 ASN 118 - HG LEU 111 far 0 83 0 - 8.7-11.7 HB2 ASN 118 - QD2 LEU 111 far 0 75 0 - 9.1-10.6 QD1 ILE 22 - QD2 LEU 111 far 0 41 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4505 from cnoeabs.peaks (7.09, 0.83, 25.26 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 93 + QD1 LEU 93 OK 100 100 100 100 4.0-4.2 454/2.1=88, 4498/2.1=78...(17) QD PHE 83 - QD1 LEU 93 far 0 78 0 - 5.8-6.7 HZ PHE 96 - QD1 LEU 93 far 0 96 0 - 7.2-8.7 HE ARG 92 - QD1 LEU 93 far 0 92 0 - 9.5-10.8 Violated in 7 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (4.38, 0.83, 25.26 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.8-4.0 4476=81, 4475/2.1=67...(19) HB THR 116 + QD1 LEU 93 OK 96 97 100 100 1.9-2.6 2.1/7988=76, 7985=58...(17) HA THR 121 - QD1 LEU 93 far 0 60 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (1.47, 0.83, 25.26 ppm; 2.95 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-2.1 3.1=83, 1.8/4508=70...(19) HG LEU 93 + QD1 LEU 93 OK 65 65 100 100 2.1-2.1 2.1=100 HG LEU 91 - QD1 LEU 93 far 0 73 0 - 4.9-5.8 HG2 LYS 119 - QD1 LEU 93 far 0 100 0 - 7.1-9.1 QB ALA 89 - QD1 LEU 93 far 0 71 0 - 7.7-8.3 HG2 LYS 109 - QD1 LEU 93 far 0 92 0 - 8.6-10.0 HB3 LEU 58 - QD1 LEU 93 far 0 78 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4508 from cnoeabs.peaks (1.38, 0.83, 25.26 ppm; 2.85 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 93 + QD1 LEU 93 OK 99 100 100 99 2.6-2.9 3.1=75, 1.8/4507=38...(22) QG2 THR 121 - QD1 LEU 93 far 0 99 0 - 5.7-6.8 HB2 LEU 111 - QD1 LEU 93 far 0 99 0 - 8.0-9.7 HG LEU 59 - QD1 LEU 93 far 0 85 0 - 8.1-9.3 HB VAL 110 - QD1 LEU 93 far 0 97 0 - 8.6-9.7 Violated in 8 structures by 0.02 A. Peak 4509 from cnoeabs.peaks (1.49, 0.83, 25.26 ppm; 2.97 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 93 + QD1 LEU 93 OK 65 65 100 100 1.9-2.1 3.1=85, 1.8/4508=71...(19) HG LEU 91 - QD1 LEU 93 far 0 100 0 - 4.9-5.8 HB3 LEU 114 - QD1 LEU 93 far 0 99 0 - 7.1-7.5 HG3 ARG 92 - QD1 LEU 93 far 0 90 0 - 8.0-8.9 HG2 ARG 92 - QD1 LEU 93 far 0 87 0 - 8.2-8.7 HG2 LYS 109 - QD1 LEU 93 far 0 96 0 - 8.6-10.0 HB3 LEU 58 - QD1 LEU 93 far 0 100 0 - 8.7-10.4 HG2 ARG 85 - QD1 LEU 93 far 0 99 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 4510 from cnoeabs.peaks (0.76, 0.83, 25.26 ppm; 2.50 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 91 + QD1 LEU 93 OK 50 97 60 86 2.6-3.7 4412=25, 8053/8378=14...(23) QD1 LEU 84 - QD1 LEU 93 far 0 99 0 - 6.4-7.7 HG LEU 111 - QD1 LEU 93 far 0 100 0 - 8.4-9.8 QD2 LEU 111 - QD1 LEU 93 far 0 78 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4511 from cnoeabs.peaks (0.83, 0.83, 25.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 4512 from cnoeabs.peaks (8.54, 4.27, 56.38 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + HA GLU 94 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 86 - HA GLU 94 far 0 83 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4513 from cnoeabs.peaks (4.27, 4.27, 56.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 94 + HA GLU 94 OK 100 100 - 100 HA LEU 58 + HA LEU 58 OK 53 53 - 100 Peak 4514 from cnoeabs.peaks (2.00, 4.27, 56.38 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-2.9 2.9=100 HG2 PRO 60 - HA LEU 58 far 0 68 0 - 6.0-6.7 HB ILE 124 - HA LEU 58 far 0 58 0 - 6.9-9.8 HB2 LEU 55 - HA LEU 58 far 0 68 0 - 8.3-8.9 HB3 ARG 53 - HA LEU 58 far 0 41 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4515 from cnoeabs.peaks (1.95, 4.27, 56.38 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.6-2.9 2.9=100 HG LEU 58 + HA LEU 58 OK 47 48 100 97 3.2-3.5 2.1/3376=63, 4.3=43...(11) HB ILE 124 - HA LEU 58 far 0 34 0 - 6.9-9.8 HB2 LYS 109 - HA GLU 94 far 0 90 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 4516 from cnoeabs.peaks (2.24, 4.27, 56.38 ppm; 3.92 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.3-3.7 4.2=84, 1.8/4537=53...(19) HG3 GLU 94 + HA GLU 94 OK 57 57 100 100 2.2-3.8 4.2=84, 5.0/466=43...(21) HB2 CYS 87 - HA GLU 94 far 0 57 0 - 6.8-8.4 HG2 GLU 56 - HA LEU 58 far 0 66 0 - 8.1-8.4 HB3 LEU 117 - HA LEU 58 far 0 67 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4517 from cnoeabs.peaks (2.27, 4.27, 56.38 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.2-3.8 4.2=70, 4529/2.9=45...(22) HG2 GLU 94 + HA GLU 94 OK 57 57 100 100 2.3-3.7 4.2=70, 1.8/4537=49...(19) HB2 CYS 87 - HA GLU 94 far 0 100 0 - 6.8-8.4 HG2 GLU 56 - HA LEU 58 far 0 45 0 - 8.1-8.4 HB VAL 120 - HA LEU 58 far 0 34 0 - 9.7-10.8 HB VAL 120 - HA GLU 94 far 0 60 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4518 from cnoeabs.peaks (8.54, 2.00, 29.56 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 94 + HB2 GLU 94 OK 100 100 100 100 3.2-3.6 1239=100, 1240/1.8=75...(11) H ARG 53 + HB3 ARG 53 OK 55 55 100 99 2.5-3.5 1011/1.8=56, 4.0=53...(13) Violated in 0 structures by 0.00 A. Peak 4519 from cnoeabs.peaks (4.27, 2.00, 29.56 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 SER 113 - HB2 GLU 94 far 0 63 0 - 5.7-8.3 HA3 GLY 48 - HB3 ARG 53 far 0 34 0 - 8.0-9.9 HA LEU 114 - HB2 GLU 94 far 0 73 0 - 9.6-11.9 HA LYS 65 - HB3 ARG 53 far 0 40 0 - 9.7-12.6 HA LEU 58 - HB3 ARG 53 far 0 43 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4520 from cnoeabs.peaks (2.00, 2.00, 29.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 94 + HB2 GLU 94 OK 100 100 - 100 HB3 ARG 53 + HB3 ARG 53 OK 33 33 - 100 Peak 4521 from cnoeabs.peaks (1.95, 2.00, 29.56 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 109 - HB2 GLU 94 far 0 90 0 - 5.7-7.0 HB2 LEU 21 - HB3 ARG 53 far 0 30 0 - 6.4-9.2 HG LEU 58 - HB3 ARG 53 far 0 39 0 - 8.2-9.0 HG LEU 45 - HB3 ARG 53 far 0 43 0 - 8.3-11.1 HB3 PRO 68 - HB3 ARG 53 far 0 27 0 - 9.5-11.3 HG2 PRO 68 - HB3 ARG 53 far 0 31 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4522 from cnoeabs.peaks (2.24, 2.00, 29.56 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 GLU 94 + HB2 GLU 94 OK 57 57 100 100 3.0-3.0 3.0=100 HG2 GLU 56 - HB3 ARG 53 far 0 54 0 - 6.8-8.2 HB2 CYS 87 - HB2 GLU 94 far 0 57 0 - 7.7-9.5 HB2 PRO 68 - HB3 ARG 53 far 0 55 0 - 8.1-10.1 HB3 LEU 117 - HB2 GLU 94 far 0 99 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (2.27, 2.00, 29.56 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 94 + HB2 GLU 94 OK 57 57 100 100 2.3-2.6 3.0=100 HG2 GLU 56 - HB3 ARG 53 far 0 36 0 - 6.8-8.2 HB2 CYS 87 - HB2 GLU 94 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 4524 from cnoeabs.peaks (8.54, 1.95, 29.56 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 94 + HB3 GLU 94 OK 100 100 100 100 2.1-2.5 1240=100, 1239/1.8=66...(13) H GLY 86 + HB3 ARG 85 OK 31 41 95 80 2.7-4.0 421=31, 421/1.8=24...(8) H GLY 86 - HB2 ARG 85 poor 19 41 45 - 2.6-4.2 Violated in 0 structures by 0.00 A. Peak 4525 from cnoeabs.peaks (4.27, 1.95, 29.56 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 94 + HB3 GLU 94 OK 100 100 100 100 2.6-2.9 2.9=100 HA ALA 89 - HB3 ARG 85 far 0 28 0 - 6.8-8.5 HB3 SER 113 - HB3 GLU 94 far 0 63 0 - 6.9-9.1 HA ALA 89 - HB2 ARG 85 far 0 28 0 - 7.9-8.7 HA GLU 64 - HB2 ARG 85 far 0 51 0 - 8.2-12.1 HA GLU 64 - HB3 ARG 85 far 0 51 0 - 8.4-11.4 HB2 SER 78 - HB3 ARG 85 far 0 28 0 - 9.1-12.1 HB2 SER 78 - HB2 ARG 85 far 0 28 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4526 from cnoeabs.peaks (2.00, 1.95, 29.56 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 94 + HB3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 - HB2 ARG 85 far 0 57 0 - 8.3-11.3 HB2 LEU 55 - HB3 ARG 85 far 0 57 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 4527 from cnoeabs.peaks (1.95, 1.95, 29.56 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 ARG 85 + HB3 ARG 85 OK 56 56 - 100 HB2 ARG 85 + HB2 ARG 85 OK 56 56 - 100 Peak 4528 from cnoeabs.peaks (2.24, 1.95, 29.56 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.99: * HG2 GLU 94 + HB3 GLU 94 OK 98 100 100 98 2.3-3.0 3.0=92, 4516/2.9=20...(13) HG3 GLU 94 + HB3 GLU 94 OK 56 57 100 98 2.3-2.6 3.0=92, 1.8/4533=22...(14) HG3 GLU 64 - HB2 ARG 85 far 0 57 0 - 6.0-11.9 HG3 GLU 64 - HB3 ARG 85 far 0 57 0 - 6.4-11.1 HB2 CYS 87 - HB3 GLU 94 far 0 57 0 - 7.8-9.1 HB2 CYS 87 - HB2 ARG 85 far 0 26 0 - 8.0-9.4 HB2 CYS 87 - HB3 ARG 85 far 0 26 0 - 8.1-9.3 HB3 LEU 117 - HB3 GLU 94 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (2.27, 1.95, 29.56 ppm; 2.90 A): 2 out of 6 assignments used, quality = 0.99: * HG3 GLU 94 + HB3 GLU 94 OK 98 100 100 98 2.3-2.6 3.0=90, 4537/2.9=23...(14) HG2 GLU 94 + HB3 GLU 94 OK 56 57 100 97 2.3-3.0 3.0=90, 4.9/1240=20...(13) HB2 CYS 87 - HB3 GLU 94 far 0 100 0 - 7.8-9.1 HB2 CYS 87 - HB2 ARG 85 far 0 58 0 - 8.0-9.4 HB2 CYS 87 - HB3 ARG 85 far 0 58 0 - 8.1-9.3 HB VAL 120 - HB3 GLU 94 far 0 60 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4530 from cnoeabs.peaks (8.54, 2.24, 35.91 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.85: * H GLU 94 + HG2 GLU 94 OK 64 100 65 99 3.6-4.5 1240/3.0=64, 1239/3.0=61...(13) H GLU 94 + HG3 GLU 94 OK 57 57 100 99 2.4-3.9 1240/3.0=64, 1239/3.0=61...(14) H GLY 86 - HG3 GLU 64 far 0 81 0 - 6.8-11.1 H LEU 41 - HG2 GLU 28 far 0 93 0 - 9.0-14.3 Violated in 11 structures by 0.04 A. Peak 4531 from cnoeabs.peaks (4.27, 2.24, 35.91 ppm; 3.27 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 94 + HG2 GLU 94 OK 98 100 100 98 2.3-3.7 4.2=49, 4517/1.8=37...(19) HA GLU 64 + HG3 GLU 64 OK 94 94 100 100 2.0-3.6 3545=85, 3559/1.8=61...(18) HA GLU 94 + HG3 GLU 94 OK 56 57 100 98 2.2-3.8 4.2=49, 4516/1.8=33...(22) HA LYS 65 - HG3 GLU 64 far 12 81 15 - 3.8-6.9 HB3 SER 113 - HG2 GLU 94 far 0 63 0 - 4.7-10.4 HB3 SER 113 - HG3 GLU 94 far 0 29 0 - 5.4-11.1 HB2 SER 78 - HG3 GLU 64 far 0 58 0 - 8.1-12.8 HA LEU 114 - HG3 GLU 94 far 0 35 0 - 8.8-13.5 HA LEU 114 - HG2 GLU 94 far 0 73 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 4532 from cnoeabs.peaks (2.00, 2.24, 35.91 ppm; 3.07 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 94 + HG2 GLU 94 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 GLU 94 + HG3 GLU 94 OK 57 57 100 100 3.0-3.0 3.0=100 HB2 LEU 41 - HG2 GLU 28 far 0 81 0 - 9.2-15.5 HG LEU 114 - HG2 GLU 94 far 0 87 0 - 9.2-13.2 HG LEU 45 - HG2 GLU 28 far 0 58 0 - 9.3-15.3 HG LEU 114 - HG3 GLU 94 far 0 44 0 - 9.3-13.8 HB2 LEU 55 - HG3 GLU 64 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 4533 from cnoeabs.peaks (1.95, 2.24, 35.91 ppm; 2.63 A): 4 out of 16 assignments used, quality = 1.00: * HB3 GLU 94 + HG2 GLU 94 OK 92 100 100 92 2.3-3.0 3.0=68, 4529/1.8=36...(11) HB2 GLU 64 + HG3 GLU 64 OK 83 89 100 94 2.5-3.0 3.0=69, 3.0/3545=30...(14) HB3 GLU 64 + HG3 GLU 64 OK 80 85 100 94 2.3-3.0 3.0=69, 3.0/3545=30...(14) HB3 GLU 94 + HG3 GLU 94 OK 52 57 100 91 2.3-2.6 3.0=68, 4528/1.8=35...(12) HB2 LYS 109 - HG2 GLU 94 far 0 90 0 - 5.4-8.1 HB2 ARG 85 - HG3 GLU 64 far 0 98 0 - 6.0-11.9 HB3 PRO 30 - HG3 GLU 28 far 0 93 0 - 6.2-10.5 HB3 ARG 85 - HG3 GLU 64 far 0 98 0 - 6.4-11.1 HB3 PRO 30 - HG2 GLU 28 far 0 91 0 - 6.5-9.4 HB2 LYS 109 - HG3 GLU 94 far 0 46 0 - 6.8-9.4 HB2 LEU 21 - HG2 GLU 28 far 0 56 0 - 7.4-10.1 HB2 LEU 21 - HG3 GLU 28 far 0 57 0 - 8.5-10.4 HB2 LEU 41 - HG2 GLU 28 far 0 51 0 - 9.2-15.5 HG LEU 114 - HG2 GLU 94 far 0 68 0 - 9.2-13.2 HG LEU 45 - HG2 GLU 28 far 0 76 0 - 9.3-15.3 HG LEU 114 - HG3 GLU 94 far 0 32 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 4534 from cnoeabs.peaks (2.24, 2.24, 35.91 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 HG3 GLU 64 + HG3 GLU 64 OK 99 99 - 100 HG3 GLU 28 + HG3 GLU 28 OK 92 92 - 100 HG2 GLU 28 + HG2 GLU 28 OK 89 89 - 100 HG3 GLU 94 + HG3 GLU 94 OK 26 26 - 100 Peak 4535 from cnoeabs.peaks (2.27, 2.24, 35.91 ppm; diagonal): 2 out of 2 assignments used, quality = 0.82: HG3 GLU 94 + HG3 GLU 94 OK 57 57 - 100 HG2 GLU 94 + HG2 GLU 94 OK 57 57 - 100 Reference assignment not found: HG3 GLU 94 - HG2 GLU 94 Peak 4536 from cnoeabs.peaks (8.54, 2.27, 35.91 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.4-3.9 1240/3.0=75, 1239/3.0=72...(15) H GLU 94 + HG2 GLU 94 OK 57 57 100 100 3.6-4.5 1240/3.0=75, 1239/3.0=72...(13) Violated in 0 structures by 0.00 A. Peak 4537 from cnoeabs.peaks (4.27, 2.27, 35.91 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.2-3.8 4.2=63, 2.9/4529=43...(22) HA GLU 94 + HG2 GLU 94 OK 57 57 100 99 2.3-3.7 4.2=63, 4517/1.8=44...(20) HB3 SER 113 - HG2 GLU 94 far 0 29 0 - 4.7-10.4 HB3 SER 113 - HG3 GLU 94 far 0 63 0 - 5.4-11.1 HA LEU 114 - HG3 GLU 94 far 0 73 0 - 8.8-13.5 HA LEU 114 - HG2 GLU 94 far 0 35 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 4538 from cnoeabs.peaks (2.00, 2.27, 35.91 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 94 + HG2 GLU 94 OK 57 57 100 100 2.3-2.6 3.0=100 HG LEU 114 - HG2 GLU 94 far 0 44 0 - 9.2-13.2 HG LEU 114 - HG3 GLU 94 far 0 87 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (1.95, 2.27, 35.91 ppm; 3.04 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 GLU 94 + HG2 GLU 94 OK 57 57 100 100 2.3-3.0 3.0=100 HB2 LYS 109 - HG2 GLU 94 far 0 46 0 - 5.4-8.1 HB2 LYS 109 - HG3 GLU 94 far 0 90 0 - 6.8-9.4 HG LEU 114 - HG2 GLU 94 far 0 32 0 - 9.2-13.2 HG LEU 114 - HG3 GLU 94 far 0 68 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 4540 from cnoeabs.peaks (2.24, 2.27, 35.91 ppm; diagonal): 2 out of 2 assignments used, quality = 0.82: HG3 GLU 94 + HG3 GLU 94 OK 57 57 - 100 HG2 GLU 94 + HG2 GLU 94 OK 57 57 - 100 Reference assignment not found: HG2 GLU 94 - HG3 GLU 94 Peak 4541 from cnoeabs.peaks (2.27, 2.27, 35.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 94 + HG3 GLU 94 OK 100 100 - 100 HG2 GLU 94 + HG2 GLU 94 OK 26 26 - 100 Peak 4542 from cnoeabs.peaks (8.40, 4.55, 59.80 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + HA THR 95 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4543 from cnoeabs.peaks (4.55, 4.55, 59.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 95 + HA THR 95 OK 100 100 - 100 Peak 4544 from cnoeabs.peaks (3.89, 4.55, 59.80 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 95 + HA THR 95 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 SER 112 - HA THR 95 far 0 100 0 - 6.2-9.3 HB3 SER 112 - HA THR 95 far 0 100 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 4545 from cnoeabs.peaks (0.97, 4.55, 59.80 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 95 + HA THR 95 OK 99 100 100 99 2.2-2.5 4551=94, 1246/3.0=42...(6) QD1 LEU 101 - HA THR 95 far 0 97 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (8.40, 3.89, 68.17 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + HB THR 95 OK 100 100 100 100 3.9-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (4.55, 3.89, 68.17 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 95 + HB THR 95 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 82 - HB THR 95 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (3.89, 3.89, 68.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 95 + HB THR 95 OK 100 100 - 100 Peak 4549 from cnoeabs.peaks (0.97, 3.89, 68.17 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 95 + HB THR 95 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 101 - HB THR 95 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4550 from cnoeabs.peaks (8.40, 0.97, 21.16 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H THR 95 + QG2 THR 95 OK 100 100 100 100 2.9-3.5 1246=100, 3.0/4545=65...(7) H ILE 80 - QG2 THR 95 far 0 71 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (4.55, 0.97, 21.16 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 95 + QG2 THR 95 OK 100 100 100 100 2.2-2.5 4545=100, 3.0/1246=43...(6) HA GLU 82 - QG2 THR 95 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (3.89, 0.97, 21.16 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 95 + QG2 THR 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 SER 112 - QG2 THR 95 far 0 100 0 - 7.4-9.8 HB3 SER 112 - QG2 THR 95 far 0 100 0 - 7.6-8.9 HB THR 62 - QG2 THR 95 far 0 71 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (0.97, 0.97, 21.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 95 + QG2 THR 95 OK 100 100 - 100 Peak 4555 from cnoeabs.peaks (4.81, 4.81, 55.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 96 + HA PHE 96 OK 100 100 - 100 HA TYR 67 + HA TYR 67 OK 59 59 - 100 Peak 4556 from cnoeabs.peaks (3.52, 4.81, 55.06 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 96 + HA PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 84 - HA PHE 96 far 0 90 0 - 7.5-8.3 HB2 ASP 47 - HA TYR 67 far 0 40 0 - 8.1-10.9 HB2 PHE 83 - HA PHE 96 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (2.93, 4.81, 55.06 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 96 + HA PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 ASN 106 + HA PHE 96 OK 28 63 65 68 6.1-7.5 7787/8452=46...(4) HG3 GLU 82 - HA TYR 67 far 0 56 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (7.27, 4.81, 55.06 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 96 + HA PHE 96 OK 99 100 100 100 3.7-3.7 3.7=97, 481/476=51...(10) QE PHE 96 - HA PHE 96 far 0 76 0 - 5.6-5.6 HE ARG 71 - HA TYR 67 far 0 60 0 - 7.1-11.5 Violated in 20 structures by 0.03 A. Peak 4561 from cnoeabs.peaks (7.39, 3.52, 38.61 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + HB2 PHE 96 OK 100 100 100 100 3.8-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (4.81, 3.52, 38.61 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + HB2 PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4563 from cnoeabs.peaks (3.52, 3.52, 38.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 96 + HB2 PHE 96 OK 100 100 - 100 Peak 4564 from cnoeabs.peaks (2.93, 3.52, 38.61 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 96 + HB2 PHE 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 106 - HB2 PHE 96 far 0 63 0 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 4567 from cnoeabs.peaks (7.27, 3.52, 38.61 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + HB2 PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 QE PHE 96 + HB2 PHE 96 OK 73 76 100 97 4.4-4.4 4.4=67, ~4601=41...(11) Violated in 0 structures by 0.00 A. Peak 4568 from cnoeabs.peaks (7.39, 2.93, 38.61 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + HB3 PHE 96 OK 100 100 100 100 2.9-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4569 from cnoeabs.peaks (4.81, 2.93, 38.61 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + HB3 PHE 96 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 4570 from cnoeabs.peaks (3.52, 2.93, 38.61 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 96 + HB3 PHE 96 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 84 - HB3 PHE 96 far 0 90 0 - 7.4-8.1 HB2 PHE 83 - HB3 PHE 96 far 0 100 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (2.93, 2.93, 38.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 96 + HB3 PHE 96 OK 100 100 - 100 Peak 4574 from cnoeabs.peaks (7.27, 2.93, 38.61 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 96 + HB3 PHE 96 OK 100 100 100 100 2.4-2.5 2.4=100 QE PHE 96 + HB3 PHE 96 OK 71 76 100 94 4.4-4.4 4.4=65, ~4601=40...(6) Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (7.07, 7.25, 130.94 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.83: * HZ PHE 96 + QE PHE 96 OK 83 83 100 100 2.2-2.2 2.2=100 H LEU 93 - QE PHE 96 far 0 57 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (7.25, 7.25, 130.94 ppm; diagonal): 2 out of 2 assignments used, quality = 0.96: * QE PHE 96 + QE PHE 96 OK 94 94 - 100 QE PHE 40 + QE PHE 40 OK 30 30 - 100 Peak 4588 from cnoeabs.peaks (7.27, 7.25, 130.94 ppm; diagonal): 1 out of 1 assignment used, quality = 0.67: QE PHE 96 + QE PHE 96 OK 67 67 - 100 Reference assignment not found: QD PHE 96 - QE PHE 96 Peak 4590 from cnoeabs.peaks (4.81, 7.27, 133.92 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 96 + QD PHE 96 OK 100 100 100 100 3.7-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (3.52, 7.27, 133.92 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 96 + QD PHE 96 OK 100 100 100 100 2.3-2.4 2.4=100 HA LEU 84 + QD PHE 96 OK 87 89 100 97 5.3-6.1 3.9/4713=76...(5) HB2 PHE 83 - QD PHE 96 far 15 100 15 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (2.93, 7.27, 133.92 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 96 + QD PHE 96 OK 100 100 100 100 2.4-2.5 2.4=100 HB2 ASN 106 - QD PHE 96 poor 15 62 25 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (7.25, 7.27, 133.92 ppm; diagonal): 1 out of 1 assignment used, quality = 0.72: QD PHE 96 + QD PHE 96 OK 72 72 - 100 Reference assignment not found: QE PHE 96 - QD PHE 96 Peak 4595 from cnoeabs.peaks (7.27, 7.27, 133.92 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 96 + QD PHE 96 OK 99 99 - 100 Peak 4596 from cnoeabs.peaks (9.21, 4.84, 53.20 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 97 + HA ASP 97 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 98 + HA ASP 97 OK 100 100 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (4.84, 4.84, 53.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + HA ASP 97 OK 100 100 - 100 Peak 4598 from cnoeabs.peaks (2.79, 4.84, 53.20 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 97 + HA ASP 97 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (2.60, 4.84, 53.20 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + HA ASP 97 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (9.21, 2.79, 43.47 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB2 ASP 97 OK 100 100 100 100 2.5-3.6 1256=100, 4604/1.8=73...(5) H ALA 98 + HB2 ASP 97 OK 96 100 100 97 3.2-4.3 483/3.0=57, 484=52...(8) Violated in 0 structures by 0.00 A. Peak 4601 from cnoeabs.peaks (4.84, 2.79, 43.47 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + HB2 ASP 97 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4602 from cnoeabs.peaks (2.79, 2.79, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 97 + HB2 ASP 97 OK 100 100 - 100 Peak 4603 from cnoeabs.peaks (2.60, 2.79, 43.47 ppm; 2.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + HB2 ASP 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4604 from cnoeabs.peaks (9.21, 2.60, 43.47 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB3 ASP 97 OK 100 100 100 100 2.2-2.9 1257=99, 1256/1.8=70...(7) H ALA 98 - HB3 ASP 97 far 5 100 5 - 4.0-4.4 Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (4.84, 2.60, 43.47 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 97 + HB3 ASP 97 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4606 from cnoeabs.peaks (2.79, 2.60, 43.47 ppm; 2.66 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 97 + HB3 ASP 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4607 from cnoeabs.peaks (2.60, 2.60, 43.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 97 + HB3 ASP 97 OK 100 100 - 100 Peak 4608 from cnoeabs.peaks (9.21, 4.13, 56.52 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 98 + HA ALA 98 OK 100 100 100 100 2.7-2.8 3.0=100 H ASP 97 - HA ALA 98 far 0 100 0 - 5.3-5.4 H ASP 97 - HA ASN 108 far 0 98 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4609 from cnoeabs.peaks (4.13, 4.13, 56.52 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 98 + HA ALA 98 OK 100 100 - 100 HA ASN 108 + HA ASN 108 OK 97 97 - 100 HA ARG 57 + HA ARG 57 OK 41 41 - 100 Peak 4610 from cnoeabs.peaks (1.42, 4.13, 56.52 ppm; 3.05 A): 2 out of 8 assignments used, quality = 1.00: * QB ALA 98 + HA ALA 98 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 101 + HA ALA 98 OK 70 90 100 78 2.6-3.3 1.8/6173=29, 4.0/1729=23...(9) HB VAL 110 - HA ASN 108 far 0 57 0 - 5.3-5.7 HG LEU 24 - HA ARG 57 far 0 35 0 - 6.8-7.7 HG LEU 59 - HA ARG 57 far 0 45 0 - 7.2-9.4 HB3 LEU 45 - HA ALA 98 far 0 65 0 - 7.4-7.9 HB VAL 110 - HA ALA 98 far 0 60 0 - 7.8-8.7 HB2 LEU 51 - HA ALA 98 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (9.21, 1.42, 18.97 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 98 + QB ALA 98 OK 100 100 100 100 2.1-2.2 2.9=100 H ASP 97 - QB ALA 98 far 0 100 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (4.13, 1.42, 18.97 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 98 + QB ALA 98 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 63 - QB ALA 89 far 0 66 0 - 6.3-7.8 HA ILE 124 - QB ALA 122 far 0 57 0 - 6.6-6.8 HB3 SER 78 - QB ALA 98 far 0 97 0 - 6.7-7.6 HA PHE 83 - QB ALA 89 far 0 61 0 - 7.1-7.6 HA PHE 83 - QB ALA 98 far 0 97 0 - 8.4-9.0 HB2 SER 113 - QB ALA 98 far 0 90 0 - 8.8-9.9 HB3 SER 72 - QB ALA 98 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.42, 1.42, 18.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 98 + QB ALA 98 OK 100 100 - 100 QB ALA 122 + QB ALA 122 OK 54 54 - 100 QB ALA 89 + QB ALA 89 OK 53 53 - 100 Peak 4614 from cnoeabs.peaks (8.79, 4.56, 56.07 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HA ASN 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4615 from cnoeabs.peaks (4.56, 4.56, 56.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HA ASN 99 OK 100 100 - 100 Peak 4616 from cnoeabs.peaks (2.84, 4.56, 56.07 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HA ASN 99 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 CYS 76 - HA ASN 99 far 0 78 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (2.72, 4.56, 56.07 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 99 + HA ASN 99 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 ASN 106 - HA ASN 99 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 4619 from cnoeabs.peaks (6.76, 4.56, 56.07 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 99 + HA ASN 99 OK 100 100 100 100 4.3-4.7 4.4=100 HE21 GLN 42 - HA ASN 99 far 0 100 0 - 7.5-10.5 Violated in 3 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (8.79, 2.84, 38.26 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.7-2.8 1263=100, 1264/1.8=78...(9) Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (4.56, 2.84, 38.26 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HB2 ASN 99 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (2.84, 2.84, 38.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HB2 ASN 99 OK 100 100 - 100 HB3 PHE 107 + HB3 PHE 107 OK 80 80 - 100 Peak 4623 from cnoeabs.peaks (2.72, 2.84, 38.26 ppm; 2.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 99 + HB2 ASN 99 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 108 - HB3 PHE 107 far 0 80 0 - 5.0-5.9 HB3 ASN 106 - HB2 ASN 99 far 0 100 0 - 6.2-6.8 HB3 ASN 106 - HB3 PHE 107 far 0 81 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 4624 from cnoeabs.peaks (7.83, 2.84, 38.26 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.2-3.5 3.5=100 HD21 ASN 106 - HB2 ASN 99 far 0 89 0 - 6.8-9.1 HD21 ASN 106 - HB3 PHE 107 far 0 66 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (6.76, 2.84, 38.26 ppm; 4.08 A): 1 out of 6 assignments used, quality = 1.00: * HD22 ASN 99 + HB2 ASN 99 OK 100 100 100 100 2.2-4.0 3.5=100 HE21 GLN 42 - HB3 PHE 107 far 4 81 5 - 4.9-7.9 H VAL 110 - HB3 PHE 107 far 0 46 0 - 5.1-5.5 HZ PHE 107 - HB3 PHE 107 far 0 78 0 - 5.8-5.8 HE21 GLN 42 - HB2 ASN 99 far 0 100 0 - 9.0-11.7 H VAL 110 - HB2 ASN 99 far 0 65 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (8.79, 2.72, 38.26 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HB3 ASN 99 OK 100 100 100 100 3.6-3.6 1264=100, 1263/1.8=86...(8) Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (4.56, 2.72, 38.26 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 99 + HB3 ASN 99 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 4628 from cnoeabs.peaks (2.84, 2.72, 38.26 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 99 + HB3 ASN 99 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 76 - HB3 ASN 99 far 0 78 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (2.72, 2.72, 38.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 99 + HB3 ASN 99 OK 100 100 - 100 Peak 4630 from cnoeabs.peaks (7.83, 2.72, 38.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 99 + HB3 ASN 99 OK 100 100 100 100 2.1-3.8 3.5=100 HD21 ASN 106 - HB3 ASN 99 far 0 89 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (6.76, 2.72, 38.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 99 + HB3 ASN 99 OK 100 100 100 100 2.8-4.1 3.5=100 HE21 GLN 42 - HB3 ASN 99 far 0 100 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 4632 from cnoeabs.peaks (8.22, 4.35, 57.81 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HA ASP 100 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4633 from cnoeabs.peaks (4.35, 4.35, 57.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 100 + HA ASP 100 OK 100 100 - 100 Peak 4634 from cnoeabs.peaks (2.89, 4.35, 57.81 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 100 + HA ASP 100 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 ASN 106 - HA ASP 100 far 0 99 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 4635 from cnoeabs.peaks (3.12, 4.35, 57.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 100 + HA ASP 100 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PHE 107 - HA ASP 100 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (8.22, 2.89, 39.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 100 + HB2 ASP 100 OK 100 100 100 100 3.4-3.6 3.8=100 H LEU 21 - HB2 PHE 40 far 0 84 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (4.35, 2.89, 39.63 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HA ASP 100 + HB2 ASP 100 OK 100 100 100 100 2.3-2.5 3.0=100 HA PHE 40 + HB2 PHE 40 OK 92 92 100 100 2.3-3.0 3.0=100 HA GLN 105 - HB2 ASP 100 far 0 63 0 - 5.4-5.8 HB THR 17 - HB2 PHE 40 far 0 74 0 - 7.2-10.3 HA SER 35 - HB2 PHE 40 far 0 69 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (2.89, 2.89, 39.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 100 + HB2 ASP 100 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 99 99 - 100 Peak 4639 from cnoeabs.peaks (3.12, 2.89, 39.63 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 100 + HB2 ASP 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 107 - HB2 ASP 100 far 0 100 0 - 6.0-6.6 HB2 PHE 107 - HB2 PHE 40 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4640 from cnoeabs.peaks (8.22, 3.12, 39.63 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HB3 ASP 100 OK 100 100 100 100 2.1-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (4.35, 3.12, 39.63 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 100 + HB3 ASP 100 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 105 - HB3 ASP 100 far 0 63 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (2.89, 3.12, 39.63 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 100 + HB3 ASP 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 106 + HB3 ASP 100 OK 63 99 70 92 3.7-4.6 1.8/7804=39, 7803=38...(9) Violated in 0 structures by 0.00 A. Peak 4643 from cnoeabs.peaks (3.12, 3.12, 39.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 100 + HB3 ASP 100 OK 100 100 - 100 Peak 4644 from cnoeabs.peaks (6.97, 4.49, 56.48 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 101 + HA LEU 101 OK 100 100 100 100 2.9-2.9 3.0=100 QE PHE 107 - HA LEU 101 far 0 89 0 - 5.2-5.7 HD22 ASN 108 - HA LEU 101 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 4645 from cnoeabs.peaks (4.49, 4.49, 56.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + HA LEU 101 OK 100 100 - 100 Peak 4646 from cnoeabs.peaks (2.10, 4.49, 56.48 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + HA LEU 101 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 GLN 105 - HA LEU 101 far 0 76 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 4647 from cnoeabs.peaks (1.44, 4.49, 56.48 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + HA LEU 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 45 - HA LEU 101 far 0 97 0 - 5.6-6.6 HD2 LYS 46 - HA LEU 101 far 0 85 0 - 6.1-9.5 QB ALA 98 - HA LEU 101 far 0 90 0 - 6.2-6.7 QB ALA 14 - HA LEU 101 far 0 68 0 - 9.6-10.5 HB2 LEU 51 - HA LEU 101 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4648 from cnoeabs.peaks (1.62, 4.49, 56.48 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HA LEU 101 OK 100 100 100 100 3.5-3.5 4.3=100 HB3 GLN 42 - HA LEU 101 poor 10 89 25 47 3.7-7.2 6776/4772=31...(3) HG LEU 51 - HA LEU 101 far 0 92 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (0.99, 4.49, 56.48 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 101 + HA LEU 101 OK 100 100 100 100 2.0-2.1 4673=100, 2.1/4650=59...(14) Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.03, 4.49, 56.48 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + HA LEU 101 OK 100 100 100 100 3.8-3.9 4.0=85, 2.1/4673=84...(12) Violated in 20 structures by 0.09 A. Peak 4651 from cnoeabs.peaks (6.97, 2.10, 42.21 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.9-3.1 4.0=100 QE PHE 107 + HB2 LEU 101 OK 58 89 65 100 5.0-6.0 4794/3.1=77, ~4807=51...(11) HD22 ASN 108 - HB2 LEU 101 far 0 100 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (4.49, 2.10, 42.21 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 4653 from cnoeabs.peaks (2.10, 2.10, 42.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 101 + HB2 LEU 101 OK 100 100 - 100 Peak 4654 from cnoeabs.peaks (1.44, 2.10, 42.21 ppm; 4.18 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + HB2 LEU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 45 + HB2 LEU 101 OK 76 97 80 99 4.5-5.6 6840/3.1=61, ~6839=40...(14) QB ALA 98 - HB2 LEU 101 far 0 90 0 - 5.1-5.9 HD2 LYS 46 - HB2 LEU 101 far 0 85 0 - 7.3-10.2 HB2 LEU 51 - HB2 LEU 101 far 0 85 0 - 7.8-8.6 QB ALA 14 - HB2 LEU 101 far 0 68 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 4655 from cnoeabs.peaks (1.62, 2.10, 42.21 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HB2 LEU 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 42 - HB2 LEU 101 far 9 89 10 - 4.9-8.4 HG LEU 51 - HB2 LEU 101 far 0 92 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 4656 from cnoeabs.peaks (0.99, 2.10, 42.21 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 THR 95 - HB2 LEU 101 far 0 97 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (1.03, 2.10, 42.21 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + HB2 LEU 101 OK 100 100 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 4658 from cnoeabs.peaks (6.97, 1.44, 42.21 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.2-2.3 4.0=100 QE PHE 107 - HB3 LEU 101 far 0 89 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (4.49, 1.44, 42.21 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + HB3 LEU 101 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.10, 1.44, 42.21 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 101 + HB3 LEU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 105 - HB3 LEU 101 far 0 76 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (1.44, 1.44, 42.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 101 + HB3 LEU 101 OK 100 100 - 100 Peak 4662 from cnoeabs.peaks (1.62, 1.44, 42.21 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 GLN 42 - HB3 LEU 101 far 0 89 0 - 5.8-9.4 HG LEU 51 - HB3 LEU 101 far 0 92 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (0.99, 1.44, 42.21 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 101 + HB3 LEU 101 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 THR 95 - HB3 LEU 101 far 0 97 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (1.03, 1.44, 42.21 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + HB3 LEU 101 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 4665 from cnoeabs.peaks (6.97, 1.62, 27.50 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 101 + HG LEU 101 OK 100 100 100 100 4.1-4.3 4.9=100 QE PHE 107 + HB3 GLN 42 OK 35 35 100 100 2.1-5.0 6773/1.8=82, 4784/3.0=80...(25) QE PHE 107 - HG LEU 101 far 4 89 5 - 5.9-6.9 H LEU 101 - HB3 GLN 42 far 0 46 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (4.49, 1.62, 27.50 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 101 + HG LEU 101 OK 100 100 100 100 3.5-3.5 4.3=100 HA LEU 101 - HB3 GLN 42 poor 16 46 35 - 3.7-7.2 HA PRO 60 - HG2 ARG 53 far 0 67 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (2.10, 1.62, 27.50 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 101 + HG LEU 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 101 - HB3 GLN 42 far 5 46 10 - 4.9-8.4 HB2 ARG 57 - HG2 ARG 53 far 0 57 0 - 7.9-9.0 HB2 LEU 114 - HB3 GLN 42 far 0 34 0 - 9.2-12.1 HB3 PRO 70 - HG2 ARG 53 far 0 96 0 - 9.5-13.0 HG LEU 21 - HG2 ARG 53 far 0 82 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (1.44, 1.62, 27.50 ppm; 4.02 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LEU 101 + HG LEU 101 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 LEU 45 + HG LEU 101 OK 96 97 100 100 3.8-4.6 6840/2.1=70, ~6839=48...(15) QB ALA 98 - HG LEU 101 far 14 90 15 - 4.7-5.5 HD2 LYS 46 - HG LEU 101 far 0 85 0 - 5.2-7.4 HB3 LEU 45 - HB3 GLN 42 far 0 41 0 - 5.8-7.2 HB3 LEU 101 - HB3 GLN 42 far 0 46 0 - 5.8-9.4 HB2 LEU 51 - HG2 ARG 53 far 0 79 0 - 5.9-9.1 HD2 LYS 46 - HB3 GLN 42 far 0 33 0 - 6.0-8.7 QB ALA 14 - HB3 GLN 42 far 0 25 0 - 6.5-8.4 HB2 LEU 51 - HG LEU 101 far 0 85 0 - 6.8-7.3 HG3 ARG 57 - HG2 ARG 53 far 0 57 0 - 6.8-9.1 HD3 LYS 65 - HG2 ARG 53 far 0 96 0 - 8.2-11.9 HD2 LYS 65 - HG2 ARG 53 far 0 96 0 - 8.6-12.8 QB ALA 98 - HB3 GLN 42 far 0 36 0 - 8.7-12.0 HB3 LEU 45 - HG2 ARG 53 far 0 91 0 - 9.4-12.7 HB2 LEU 51 - HB3 GLN 42 far 0 33 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (1.62, 1.62, 27.50 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 101 + HG LEU 101 OK 100 100 - 100 HG2 ARG 53 + HG2 ARG 53 OK 93 93 - 100 HB3 GLN 42 + HB3 GLN 42 OK 35 35 - 100 Peak 4670 from cnoeabs.peaks (0.99, 1.62, 27.50 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 101 + HG LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 101 + HB3 GLN 42 OK 28 46 65 94 2.1-4.9 6787/3.0=48, 7722/4.4=34...(13) HB3 LEU 27 - HG2 ARG 53 far 0 74 0 - 7.4-9.9 QG1 VAL 18 - HB3 GLN 42 far 0 45 0 - 9.0-10.3 HG2 LYS 65 - HG2 ARG 53 far 0 96 0 - 9.5-14.2 HG3 LYS 65 - HG2 ARG 53 far 0 96 0 - 9.5-13.4 QD1 LEU 58 - HG2 ARG 53 far 0 84 0 - 9.6-10.8 QD2 LEU 58 - HG2 ARG 53 far 0 94 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4671 from cnoeabs.peaks (1.03, 1.62, 27.50 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 101 + HG LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 101 - HB3 GLN 42 far 0 46 0 - 4.5-7.1 HB3 LEU 27 - HG2 ARG 53 far 0 65 0 - 7.4-9.9 HB3 LEU 21 - HG2 ARG 53 far 0 81 0 - 8.7-11.8 QD2 LEU 101 - HG2 ARG 53 far 0 97 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 4672 from cnoeabs.peaks (6.97, 0.99, 22.75 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + QD1 LEU 101 OK 100 100 100 100 4.2-4.2 1276=67, 3.0/4673=60...(13) QE PHE 107 + QD1 LEU 101 OK 88 89 100 100 3.1-3.8 4794=79, 2.2/4807=67...(16) HD22 ASN 108 - QD1 LEU 101 far 0 100 0 - 9.1-10.6 Violated in 2 structures by 0.00 A. Peak 4673 from cnoeabs.peaks (4.49, 0.99, 22.75 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 101 + QD1 LEU 101 OK 99 100 100 99 2.0-2.1 4649=76, 4650/2.1=48...(14) Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (2.10, 0.99, 22.75 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 101 + QD1 LEU 101 OK 100 100 100 100 2.4-2.5 3.1=100 HB2 LEU 114 - QD1 LEU 101 far 0 87 0 - 7.9-9.2 HB2 GLN 105 - QD1 LEU 101 far 0 76 0 - 8.5-8.9 HG LEU 21 - QD1 LEU 101 far 0 89 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (1.44, 0.99, 22.75 ppm; 3.29 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + QD1 LEU 101 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 LEU 45 + QD1 LEU 101 OK 96 97 100 99 2.0-3.3 6840=55, 1.8/6839=48...(20) HD2 LYS 46 - QD1 LEU 101 far 8 85 10 - 3.7-6.4 QB ALA 98 - QD1 LEU 101 far 0 90 0 - 5.6-6.2 HB2 LEU 51 - QD1 LEU 101 far 0 85 0 - 6.1-6.8 QB ALA 14 - QD1 LEU 101 far 0 68 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (1.62, 0.99, 22.75 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 101 + QD1 LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLN 42 + QD1 LEU 101 OK 32 89 40 89 2.1-4.9 3.0/6787=38, 4.4/7722=26...(11) HG LEU 51 - QD1 LEU 101 far 0 92 0 - 4.5-5.2 Violated in 0 structures by 0.00 A. Peak 4677 from cnoeabs.peaks (0.99, 0.99, 22.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 101 + QD1 LEU 101 OK 100 100 - 100 Peak 4678 from cnoeabs.peaks (1.03, 0.99, 22.75 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 101 + QD1 LEU 101 OK 100 100 100 100 1.9-2.0 2.1=100 HB3 LEU 27 - QD1 LEU 101 far 0 71 0 - 9.1-9.9 HB3 LEU 21 - QD1 LEU 101 far 0 87 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4679 from cnoeabs.peaks (6.97, 1.03, 27.12 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 101 + QD2 LEU 101 OK 100 100 100 100 4.2-4.3 1277=100, 1276/2.1=83...(15) QE PHE 107 + QD2 LEU 101 OK 88 89 100 100 3.8-5.2 4794/2.1=84, ~4807=60...(12) HD22 ASN 108 - QD2 LEU 101 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4680 from cnoeabs.peaks (4.49, 1.03, 27.12 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 101 + QD2 LEU 101 OK 100 100 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 4681 from cnoeabs.peaks (2.10, 1.03, 27.12 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 101 + QD2 LEU 101 OK 100 100 100 100 2.2-2.4 3.1=100 HB2 LEU 114 - QD2 LEU 101 far 0 87 0 - 7.6-8.6 HG LEU 21 - QD2 LEU 101 far 0 89 0 - 8.8-10.0 HB3 PRO 70 - QD2 LEU 101 far 0 100 0 - 9.5-10.8 HB2 GLN 105 - QD2 LEU 101 far 0 76 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 4682 from cnoeabs.peaks (1.44, 1.03, 27.12 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 101 + QD2 LEU 101 OK 100 100 100 100 2.3-2.4 3.1=100 HB3 LEU 45 + QD2 LEU 101 OK 95 97 100 98 1.9-2.6 6840/2.1=52, 1.8/8742=43...(17) HB2 LEU 51 - QD2 LEU 101 poor 17 85 20 - 4.2-4.8 QB ALA 98 - QD2 LEU 101 far 14 90 15 - 4.0-4.9 HD2 LYS 46 - QD2 LEU 101 far 0 85 0 - 5.8-7.5 QB ALA 14 - QD2 LEU 101 far 0 68 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (1.62, 1.03, 27.12 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 101 + QD2 LEU 101 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 51 + QD2 LEU 101 OK 86 92 100 94 3.1-3.5 2.1/7710=74, 2.1/7711=28...(10) HB3 GLN 42 - QD2 LEU 101 far 0 89 0 - 4.5-7.1 HG2 ARG 53 - QD2 LEU 101 far 0 98 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 4684 from cnoeabs.peaks (0.99, 1.03, 27.12 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 101 + QD2 LEU 101 OK 100 100 100 100 1.9-2.0 2.1=100 QG2 THR 95 - QD2 LEU 101 far 0 97 0 - 7.1-8.5 HB3 LEU 27 - QD2 LEU 101 far 0 81 0 - 8.6-9.6 QG1 VAL 18 - QD2 LEU 101 far 0 100 0 - 9.5-10.6 QD1 LEU 58 - QD2 LEU 101 far 0 90 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4685 from cnoeabs.peaks (1.03, 1.03, 27.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 101 + QD2 LEU 101 OK 100 100 - 100 Peak 4686 from cnoeabs.peaks (8.48, 4.05, 62.54 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HA TYR 102 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (4.05, 4.05, 62.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + HA TYR 102 OK 100 100 - 100 Peak 4688 from cnoeabs.peaks (3.04, 4.05, 62.54 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + HA TYR 102 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (3.00, 4.05, 62.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 102 + HA TYR 102 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 110 - HA TYR 102 far 0 92 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (6.87, 4.05, 62.54 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * QE TYR 102 + HA TYR 102 OK 100 100 100 100 4.2-4.4 2.2/4691=92, 4751/3.0=65...(14) H LYS 46 - HA TYR 102 poor 13 65 20 - 5.2-6.2 HE22 GLN 103 - HA TYR 102 far 0 68 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (7.22, 4.05, 62.54 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + HA TYR 102 OK 100 100 100 100 2.0-2.4 4608=97, 2.2/4690=42...(18) QE PHE 96 - HA TYR 102 far 0 78 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 4692 from cnoeabs.peaks (8.48, 3.04, 39.45 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HB2 TYR 102 OK 100 100 100 100 2.2-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (4.05, 3.04, 39.45 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + HB2 TYR 102 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (3.04, 3.04, 39.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + HB2 TYR 102 OK 100 100 - 100 Peak 4695 from cnoeabs.peaks (3.00, 3.04, 39.45 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 102 + HB2 TYR 102 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 110 - HB2 TYR 102 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (7.22, 3.04, 39.45 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + HB2 TYR 102 OK 100 100 100 100 2.6-2.7 2.5=100 QE PHE 96 - HB2 TYR 102 far 0 78 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 4698 from cnoeabs.peaks (8.48, 3.00, 39.45 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HB3 TYR 102 OK 100 100 100 100 2.6-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 4699 from cnoeabs.peaks (4.05, 3.00, 39.45 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 102 + HB3 TYR 102 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4700 from cnoeabs.peaks (3.04, 3.00, 39.45 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + HB3 TYR 102 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4701 from cnoeabs.peaks (3.00, 3.00, 39.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 102 + HB3 TYR 102 OK 100 100 - 100 Peak 4703 from cnoeabs.peaks (7.22, 3.00, 39.45 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 102 + HB3 TYR 102 OK 100 100 100 100 2.3-2.3 2.5=100 QE PHE 96 - HB3 TYR 102 far 0 78 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (3.04, 6.87, 117.91 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.98: * HB2 TYR 102 + QE TYR 102 OK 98 98 100 100 4.5-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (3.00, 6.87, 117.91 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.98: * HB3 TYR 102 + QE TYR 102 OK 98 98 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (6.87, 6.87, 117.91 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QE TYR 102 + QE TYR 102 OK 98 98 - 100 Peak 4709 from cnoeabs.peaks (7.22, 6.87, 117.91 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.98: * QD TYR 102 + QE TYR 102 OK 98 98 100 100 2.2-2.2 2.2=100 QD TYR 67 - QE TYR 102 far 0 71 0 - 7.9-9.4 QE PHE 96 - QE TYR 102 far 0 74 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (4.05, 7.22, 133.27 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 102 + QD TYR 102 OK 100 100 100 100 2.0-2.4 3.7=100 HA SER 44 - QD TYR 102 far 0 80 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (3.04, 7.22, 133.27 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + QD TYR 102 OK 100 100 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (3.00, 7.22, 133.27 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 102 + QD TYR 102 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (6.87, 7.22, 133.27 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * QE TYR 102 + QD TYR 102 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 103 + QD TYR 102 OK 68 68 100 100 4.5-4.6 1.7/4735=84, 3.5/7761=59...(8) H LYS 46 - QD TYR 102 far 0 65 0 - 5.4-6.5 HE22 GLN 105 - QD TYR 102 far 0 78 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (7.22, 7.22, 133.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 102 + QD TYR 102 OK 100 100 - 100 Peak 4716 from cnoeabs.peaks (7.89, 4.27, 54.96 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HA GLN 103 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (4.27, 4.27, 54.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HA GLN 103 OK 100 100 - 100 Peak 4718 from cnoeabs.peaks (2.37, 4.27, 54.96 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HA GLN 103 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.98, 4.27, 54.96 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HA GLN 103 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 46 - HA GLN 103 far 0 92 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (2.64, 4.27, 54.96 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HA GLN 103 OK 100 100 100 100 3.7-3.8 4741=100, 1.8/4721=81...(10) HE2 LYS 46 - HA GLN 103 far 5 96 5 - 4.3-8.9 Violated in 20 structures by 0.08 A. Peak 4721 from cnoeabs.peaks (2.52, 4.27, 54.96 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HA GLN 103 OK 100 100 100 100 2.6-2.7 4749=86, 1.8/4741=63...(13) HE3 LYS 46 - HA GLN 103 far 0 83 0 - 4.4-8.4 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (7.71, 4.27, 54.96 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HA GLN 103 OK 100 100 100 100 4.2-4.8 752=100, 756/4721=85...(6) Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (6.90, 4.27, 54.96 ppm; 5.21 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 103 + HA GLN 103 OK 100 100 100 100 5.1-5.5 1.7/752=90, 3.5/4721=89...(5) QE TYR 102 + HA GLN 103 OK 45 65 70 99 5.5-6.3 2.2/4827=72, ~4736=57...(7) H LYS 46 - HA GLN 103 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (7.89, 2.37, 28.58 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB2 GLN 103 OK 100 100 100 100 3.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (4.27, 2.37, 28.58 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.4-2.4 3.0=100 HA3 GLY 48 - HG2 PRO 70 far 0 40 0 - 4.8-7.8 HB2 SER 78 - HG2 PRO 70 far 0 46 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (2.37, 2.37, 28.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 103 + HB2 GLN 103 OK 100 100 - 100 HG2 PRO 70 + HG2 PRO 70 OK 50 50 - 100 Peak 4727 from cnoeabs.peaks (1.98, 2.37, 28.58 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 103 + HB2 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 71 - HG2 PRO 70 far 0 71 0 - 5.4-8.5 HB3 PRO 68 - HG2 PRO 70 far 0 75 0 - 7.1-7.6 HG2 PRO 68 - HG2 PRO 70 far 0 75 0 - 7.2-9.2 HB2 LYS 46 - HG2 PRO 70 far 0 63 0 - 8.1-10.5 HB2 LYS 46 - HB2 GLN 103 far 0 92 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (2.64, 2.37, 28.58 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.9-2.9 3.0=100 HE2 LYS 46 - HG2 PRO 70 far 0 67 0 - 5.9-10.3 HE2 LYS 46 - HB2 GLN 103 far 0 96 0 - 6.6-11.0 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (2.52, 2.37, 28.58 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 103 + HB2 GLN 103 OK 100 100 100 100 2.7-2.8 3.0=100 HE3 LYS 46 - HG2 PRO 70 far 0 55 0 - 6.3-10.8 HE3 LYS 46 - HB2 GLN 103 far 0 83 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (7.89, 1.98, 28.58 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.6-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (4.27, 1.98, 28.58 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HB3 GLN 103 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (2.37, 1.98, 28.58 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HB3 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (1.98, 1.98, 28.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 103 + HB3 GLN 103 OK 100 100 - 100 Peak 4736 from cnoeabs.peaks (2.64, 1.98, 28.58 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.2-2.2 3.0=100 HE2 LYS 46 - HB3 GLN 103 far 0 96 0 - 7.0-11.2 Violated in 0 structures by 0.00 A. Peak 4737 from cnoeabs.peaks (2.52, 1.98, 28.58 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HB3 GLN 103 OK 100 100 100 100 2.9-2.9 3.0=100 HE3 LYS 46 - HB3 GLN 103 far 0 83 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (7.89, 2.64, 33.36 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.6-3.0 1288=100, 1289/1.8=77...(10) Violated in 0 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (4.27, 2.64, 33.36 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HG2 GLN 103 OK 100 100 100 100 3.7-3.8 4720=99, 4721/1.8=80...(10) Violated in 20 structures by 0.09 A. Peak 4742 from cnoeabs.peaks (2.37, 2.64, 33.36 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (1.98, 2.64, 33.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 LYS 46 - HG2 GLN 103 far 0 92 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (2.64, 2.64, 33.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 103 + HG2 GLN 103 OK 100 100 - 100 Peak 4745 from cnoeabs.peaks (2.52, 2.64, 33.36 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 103 + HG2 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 46 - HG2 GLN 103 far 0 83 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (7.71, 2.64, 33.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HG2 GLN 103 OK 100 100 100 100 2.8-3.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 4747 from cnoeabs.peaks (6.90, 2.64, 33.36 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 103 + HG2 GLN 103 OK 100 100 100 100 3.7-3.8 3.5=100 QE TYR 102 - HG2 GLN 103 far 0 65 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (7.89, 2.52, 33.36 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.5-2.7 1289=100, 1288/1.8=79...(12) Violated in 0 structures by 0.00 A. Peak 4749 from cnoeabs.peaks (4.27, 2.52, 33.36 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.6-2.7 4721=100, 4741/1.8=70...(13) Violated in 0 structures by 0.00 A. Peak 4750 from cnoeabs.peaks (2.37, 2.52, 33.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (1.98, 2.52, 33.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 LYS 46 - HG3 GLN 103 far 0 92 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 4752 from cnoeabs.peaks (2.64, 2.52, 33.36 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 103 + HG3 GLN 103 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 46 - HG3 GLN 103 far 0 96 0 - 5.1-9.2 Violated in 0 structures by 0.00 A. Peak 4753 from cnoeabs.peaks (2.52, 2.52, 33.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 103 + HG3 GLN 103 OK 100 100 - 100 Peak 4754 from cnoeabs.peaks (7.71, 2.52, 33.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 103 + HG3 GLN 103 OK 100 100 100 100 2.2-2.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (6.90, 2.52, 33.36 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 103 + HG3 GLN 103 OK 100 100 100 100 3.5-3.5 3.5=100 QE TYR 102 + HG3 GLN 103 OK 64 65 100 98 4.4-5.0 2.2/7762=80, ~7761=56...(8) H LYS 46 - HG3 GLN 103 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (7.47, 3.71, 46.42 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 104 + HA2 GLY 104 OK 100 100 100 100 2.3-2.3 3.0=100 H ALA 43 - HA2 GLY 104 far 0 81 0 - 7.1-9.1 H LYS 109 - HA2 GLY 104 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 4757 from cnoeabs.peaks (3.71, 3.71, 46.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + HA2 GLY 104 OK 100 100 - 100 Peak 4758 from cnoeabs.peaks (3.86, 3.71, 46.42 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 104 + HA2 GLY 104 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4759 from cnoeabs.peaks (7.47, 3.86, 46.42 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 104 + HA3 GLY 104 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 43 - HA3 GLY 104 far 0 81 0 - 6.8-9.2 H LYS 109 - HA3 GLY 104 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (3.71, 3.86, 46.42 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 104 + HA3 GLY 104 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4761 from cnoeabs.peaks (3.86, 3.86, 46.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 104 + HA3 GLY 104 OK 100 100 - 100 Peak 4762 from cnoeabs.peaks (8.09, 4.38, 55.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + HA GLN 105 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4763 from cnoeabs.peaks (4.38, 4.38, 55.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 HA MET 11 + HA MET 11 OK 47 47 - 100 Peak 4764 from cnoeabs.peaks (2.08, 4.38, 55.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 105 + HA GLN 105 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 GLU 15 - HA MET 11 far 0 50 0 - 4.6-8.1 HB2 GLN 16 - HA MET 11 far 0 54 0 - 5.0-11.8 HB3 GLN 16 - HA MET 11 far 0 54 0 - 5.3-11.2 HG3 PRO 37 - HA MET 11 far 0 29 0 - 7.3-11.6 HB2 LEU 101 - HA GLN 105 far 0 76 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 4765 from cnoeabs.peaks (1.82, 4.38, 55.52 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 105 + HA GLN 105 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (2.28, 4.38, 55.52 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 105 + HA GLN 105 OK 98 100 100 98 2.4-2.8 4.1=48, 4774/3.0=27...(20) HG3 GLN 105 + HA GLN 105 OK 98 100 100 98 3.4-3.8 4.1=48, 4774/3.0=27...(20) HG2 GLN 16 - HA MET 11 far 0 36 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 4767 from cnoeabs.peaks (2.28, 4.38, 55.52 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 105 + HA GLN 105 OK 98 100 100 98 2.4-2.8 4.1=48, 4775/3.0=27...(20) * HG3 GLN 105 + HA GLN 105 OK 98 100 100 98 3.4-3.8 4.1=48, 4775/3.0=27...(20) HG2 GLN 16 - HA MET 11 far 0 35 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 4770 from cnoeabs.peaks (8.09, 2.08, 29.98 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 105 + HB2 GLN 105 OK 100 100 100 100 3.6-3.7 1297=100, 1298/1.8=87...(12) H SER 78 - HB3 ARG 81 far 0 31 0 - 5.5-7.1 HD22 ASN 79 - HB3 ARG 81 far 0 28 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (4.38, 2.08, 29.98 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.5-2.5 3.0=100 HA ASP 100 + HB2 GLN 105 OK 56 63 100 90 3.6-4.1 7695/1.8=40, 7696=38...(9) HA CYS 76 - HB3 ARG 81 far 0 25 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 4772 from cnoeabs.peaks (2.08, 2.08, 29.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 105 + HB2 GLN 105 OK 100 100 - 100 HB3 ARG 81 + HB3 ARG 81 OK 22 22 - 100 Peak 4773 from cnoeabs.peaks (1.82, 2.08, 29.98 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 105 + HB2 GLN 105 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 63 - HB3 ARG 81 far 0 38 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 4774 from cnoeabs.peaks (2.28, 2.08, 29.98 ppm; 2.99 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.7-3.0 3.0=98, 1.8/4796=27...(13) HG3 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.6-2.9 3.0=98, 1.8/4796=27...(13) Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (2.28, 2.08, 29.98 ppm; 2.99 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.6-2.9 3.0=98, 1.8/4796=27...(13) HG2 GLN 105 + HB2 GLN 105 OK 100 100 100 100 2.7-3.0 3.0=98, 1.8/4796=27...(13) Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (8.09, 1.82, 29.98 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.4-2.6 1298=100, 1297/1.8=72...(12) HD22 ASN 79 - HB2 GLU 69 far 0 73 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (4.38, 1.82, 29.98 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 105 + HB3 GLN 105 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 100 + HB3 GLN 105 OK 58 63 100 92 1.9-2.4 7695=55, 7696/1.8=36...(9) HA CYS 76 - HB2 GLU 69 far 0 66 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4780 from cnoeabs.peaks (2.08, 1.82, 29.98 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 105 + HB3 GLN 105 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 69 + HB2 GLU 69 OK 77 82 100 94 2.3-3.0 3.0=67, ~3780=30...(12) HB3 PRO 70 - HB2 GLU 69 far 0 55 0 - 6.6-7.4 HB2 LEU 101 - HB3 GLN 105 far 0 76 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 4781 from cnoeabs.peaks (1.82, 1.82, 29.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 105 + HB3 GLN 105 OK 100 100 - 100 HB2 GLU 69 + HB2 GLU 69 OK 80 80 - 100 Peak 4782 from cnoeabs.peaks (2.28, 1.82, 29.98 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.2-2.3 3.0=100 * HG2 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4783 from cnoeabs.peaks (2.28, 1.82, 29.98 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.2-2.3 3.0=100 HG2 GLN 105 + HB3 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4784 from cnoeabs.peaks (7.43, 1.82, 29.98 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 105 + HB3 GLN 105 OK 100 100 100 100 3.0-4.6 4.5=100 H SER 72 - HB2 GLU 69 far 0 89 0 - 7.4-9.4 HD21 ASN 79 - HB2 GLU 69 far 0 69 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (8.09, 2.28, 33.51 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.3-2.9 1298/3.0=61, 1297/3.0=55...(12) H GLN 105 + HG3 GLN 105 OK 99 100 100 99 2.5-4.0 1298/3.0=61, 1297/3.0=55...(12) H LEU 24 - HG2 GLN 16 far 0 40 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (4.38, 2.28, 33.51 ppm; 3.40 A): 4 out of 5 assignments used, quality = 1.00: * HA GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.4-2.8 4.1=57, 4767/1.8=38...(20) HA GLN 105 + HG3 GLN 105 OK 99 100 100 99 3.4-3.8 4.1=57, 4766/1.8=38...(20) HA ASP 100 + HG3 GLN 105 OK 52 63 100 84 3.2-3.9 7695/3.0=31, 7696/3.0=27...(10) HA ASP 100 + HG2 GLN 105 OK 47 63 90 83 3.8-4.5 7695/3.0=31, 7696/3.0=27...(10) HA MET 11 - HG2 GLN 16 far 0 35 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (2.08, 2.28, 33.51 ppm; 2.78 A): 4 out of 10 assignments used, quality = 1.00: HB2 GLN 105 + HG3 GLN 105 OK 96 100 100 96 2.6-2.9 3.0=79, 4774/1.8=30...(13) * HB2 GLN 105 + HG2 GLN 105 OK 96 100 100 96 2.7-3.0 3.0=79, 4775/1.8=30...(13) HB3 GLN 16 + HG2 GLN 16 OK 37 40 100 93 2.6-3.0 3.0=79, 3.0/1938=26...(7) HB2 GLN 16 + HG2 GLN 16 OK 37 40 100 92 2.4-3.0 3.0=79, 3.0/1938=26...(6) HB2 GLU 15 - HG2 GLN 16 poor 7 37 20 - 3.1-6.6 HB2 LEU 114 - HG2 GLN 16 far 0 39 0 - 6.2-10.1 HG LEU 21 - HG2 GLN 16 far 0 39 0 - 7.0-10.5 HG3 PRO 37 - HG2 GLN 16 far 0 21 0 - 7.0-9.8 HB2 LEU 101 - HG3 GLN 105 far 0 76 0 - 8.5-9.3 HB2 LEU 101 - HG2 GLN 105 far 0 76 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (1.82, 2.28, 33.51 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-2.3 3.0=100 * HB3 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 41 - HG2 GLN 16 far 0 34 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 4790 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 26 26 - 100 Peak 4791 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 25 25 - 100 Reference assignment not found: HG3 GLN 105 - HG2 GLN 105 Peak 4792 from cnoeabs.peaks (7.43, 2.28, 33.51 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4793 from cnoeabs.peaks (6.85, 2.28, 33.51 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 105 + HG2 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 QE TYR 102 - HG3 GLN 105 far 0 81 0 - 8.7-9.7 QE TYR 102 - HG2 GLN 105 far 0 81 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 4794 from cnoeabs.peaks (8.09, 2.28, 33.51 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 105 + HG3 GLN 105 OK 99 100 100 99 2.5-4.0 1298/3.0=60, 1297/3.0=54...(12) H GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.3-2.9 1298/3.0=60, 1297/3.0=54...(12) H LEU 24 - HG2 GLN 16 far 0 39 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 4795 from cnoeabs.peaks (4.38, 2.28, 33.51 ppm; 3.38 A): 4 out of 5 assignments used, quality = 1.00: HA GLN 105 + HG2 GLN 105 OK 99 100 100 99 2.4-2.8 4.1=56, 4767/1.8=38...(20) * HA GLN 105 + HG3 GLN 105 OK 99 100 100 99 3.4-3.8 4.1=56, 4766/1.8=38...(20) HA ASP 100 + HG3 GLN 105 OK 52 63 100 83 3.2-3.9 7695/3.0=31, 7696/3.0=27...(10) HA ASP 100 + HG2 GLN 105 OK 42 63 80 83 3.8-4.5 7695/3.0=31, 7696/3.0=27...(10) HA MET 11 - HG2 GLN 16 far 0 33 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (2.08, 2.28, 33.51 ppm; 2.80 A): 4 out of 9 assignments used, quality = 1.00: * HB2 GLN 105 + HG3 GLN 105 OK 96 100 100 96 2.6-2.9 3.0=81, 4774/1.8=30...(13) HB2 GLN 105 + HG2 GLN 105 OK 96 100 100 96 2.7-3.0 3.0=81, 4775/1.8=30...(13) HB3 GLN 16 + HG2 GLN 16 OK 36 38 100 93 2.6-3.0 3.0=81, 3.0/1938=25...(7) HB2 GLN 16 + HG2 GLN 16 OK 36 39 100 92 2.4-3.0 3.0=81, 3.0/1938=25...(6) HB2 GLU 15 - HG2 GLN 16 poor 7 35 20 - 3.1-6.6 HB2 LEU 114 - HG2 GLN 16 far 0 38 0 - 6.2-10.1 HG LEU 21 - HG2 GLN 16 far 0 38 0 - 7.0-10.5 HB2 LEU 101 - HG3 GLN 105 far 0 76 0 - 8.5-9.3 HB2 LEU 101 - HG2 GLN 105 far 0 76 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (1.82, 2.28, 33.51 ppm; 3.16 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 41 - HG2 GLN 16 far 0 33 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 25 25 - 100 Reference assignment not found: HG2 GLN 105 - HG3 GLN 105 Peak 4799 from cnoeabs.peaks (2.28, 2.28, 33.51 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLN 105 + HG3 GLN 105 OK 100 100 - 100 HG2 GLN 105 + HG2 GLN 105 OK 100 100 - 100 HG2 GLN 16 + HG2 GLN 16 OK 24 24 - 100 Peak 4800 from cnoeabs.peaks (7.43, 2.28, 33.51 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 105 + HG3 GLN 105 OK 100 100 100 100 2.2-3.6 3.5=100 HE21 GLN 105 + HG2 GLN 105 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (6.85, 2.28, 33.51 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 105 + HG3 GLN 105 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 105 + HG2 GLN 105 OK 100 100 100 100 3.4-4.1 3.5=100 QE TYR 102 - HG3 GLN 105 far 0 81 0 - 8.7-9.7 QE TYR 102 - HG2 GLN 105 far 0 81 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 4802 from cnoeabs.peaks (8.63, 4.65, 53.03 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HA ASN 106 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (4.65, 4.65, 53.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + HA ASN 106 OK 100 100 - 100 Peak 4804 from cnoeabs.peaks (2.90, 4.65, 53.03 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 106 + HA ASN 106 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 ASP 100 + HA ASN 106 OK 95 99 100 96 3.8-4.4 4816/3.0=34, ~7804=30...(14) HB3 PHE 96 - HA ASN 106 far 0 63 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (2.72, 4.65, 53.03 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + HA ASN 106 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ASN 108 - HA ASN 106 far 0 100 0 - 5.4-6.4 HB3 ASN 99 - HA ASN 106 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (7.81, 4.65, 53.03 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: * HD21 ASN 106 + HA ASN 106 OK 99 100 100 99 4.2-4.4 4.3=95, 686/3.0=75, 685/4804=10 Violated in 18 structures by 0.05 A. Peak 4808 from cnoeabs.peaks (8.63, 2.90, 37.18 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HB2 ASN 106 OK 100 100 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (4.65, 2.90, 37.18 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 106 + HB2 ASN 106 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 4810 from cnoeabs.peaks (2.90, 2.90, 37.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 106 + HB2 ASN 106 OK 100 100 - 100 Peak 4811 from cnoeabs.peaks (2.72, 2.90, 37.18 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 106 + HB2 ASN 106 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 108 - HB2 ASN 106 far 0 100 0 - 5.6-6.2 HB3 ASN 99 - HB2 ASN 106 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 4812 from cnoeabs.peaks (7.81, 2.90, 37.18 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 106 + HB2 ASN 106 OK 100 100 100 100 2.9-3.9 3.5=100 HD21 ASN 99 - HB2 ASN 106 far 0 89 0 - 8.7-11.4 Violated in 5 structures by 0.01 A. Peak 4813 from cnoeabs.peaks (6.94, 2.90, 37.18 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 106 + HB2 ASN 106 OK 100 100 100 100 3.0-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (8.63, 2.72, 37.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.6-3.0 3.9=100 H ASN 106 - HB3 ASN 108 far 0 92 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 4815 from cnoeabs.peaks (4.65, 2.72, 37.18 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASN 106 - HB3 ASN 108 far 0 92 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 4816 from cnoeabs.peaks (2.90, 2.72, 37.18 ppm; 2.72 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASN 106 + HB3 ASN 106 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 100 + HB3 ASN 106 OK 76 99 100 77 2.0-2.4 3.0/7806=19, 1.8/7804=19...(15) HB2 ASN 106 - HB3 ASN 108 far 0 92 0 - 5.6-6.2 HB3 PHE 96 - HB3 ASN 106 far 0 63 0 - 5.9-7.4 HB2 ASP 100 - HB3 ASN 108 far 0 89 0 - 8.0-8.7 HB3 PHE 96 - HB3 ASN 108 far 0 53 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (2.72, 2.72, 37.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 106 + HB3 ASN 106 OK 100 100 - 100 HB3 ASN 108 + HB3 ASN 108 OK 92 92 - 100 Peak 4818 from cnoeabs.peaks (7.81, 2.72, 37.18 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.2-3.5 3.5=100 HD21 ASN 99 - HB3 ASN 106 far 0 89 0 - 7.3-9.9 HD21 ASN 106 - HB3 ASN 108 far 0 92 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (6.94, 2.72, 37.18 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 106 + HB3 ASN 106 OK 100 100 100 100 2.1-3.5 3.5=100 HD22 ASN 106 - HB3 ASN 108 far 0 92 0 - 7.6-8.6 HD22 ASN 12 - HB3 ASN 108 far 0 75 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 4820 from cnoeabs.peaks (8.95, 4.01, 61.43 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HA PHE 107 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (4.01, 4.01, 61.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 107 + HA PHE 107 OK 100 100 - 100 Peak 4822 from cnoeabs.peaks (3.11, 4.01, 61.43 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + HA PHE 107 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ASP 100 - HA PHE 107 far 0 100 0 - 4.8-6.4 Violated in 0 structures by 0.00 A. Peak 4823 from cnoeabs.peaks (2.84, 4.01, 61.43 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + HA PHE 107 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ASN 99 - HA PHE 107 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4825 from cnoeabs.peaks (6.99, 4.01, 61.43 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + HA PHE 107 OK 100 100 100 100 4.4-4.7 2.2/4615=94, 4771=63...(8) H LEU 101 - HA PHE 107 far 0 90 0 - 5.4-6.1 HD22 ASN 108 - HA PHE 107 far 0 95 0 - 6.2-7.9 HD22 ASN 12 - HA PHE 107 far 0 60 0 - 9.9-15.8 Violated in 20 structures by 0.20 A. Peak 4826 from cnoeabs.peaks (7.19, 4.01, 61.43 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + HA PHE 107 OK 100 100 100 100 2.3-2.9 4615=100, 2.2/4825=48...(15) Violated in 0 structures by 0.00 A. Peak 4827 from cnoeabs.peaks (8.95, 3.11, 38.54 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HB2 PHE 107 OK 100 100 100 100 2.4-2.7 1311=100, 1312/1.8=74...(7) Violated in 0 structures by 0.00 A. Peak 4828 from cnoeabs.peaks (4.01, 3.11, 38.54 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + HB2 PHE 107 OK 100 100 100 100 2.4-2.5 3.0=100 HA ALA 14 - HB2 PHE 107 far 0 92 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (3.11, 3.11, 38.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 107 + HB2 PHE 107 OK 100 100 - 100 Peak 4830 from cnoeabs.peaks (2.84, 3.11, 38.54 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + HB2 PHE 107 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 36 - HB2 PHE 107 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (6.99, 3.11, 38.54 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + HB2 PHE 107 OK 100 100 100 100 4.4-4.5 4.4=100 H LEU 101 - HB2 PHE 107 far 0 90 0 - 6.7-7.6 HD22 ASN 108 - HB2 PHE 107 far 0 95 0 - 7.4-9.4 HD22 ASN 12 - HB2 PHE 107 far 0 60 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (7.19, 3.11, 38.54 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + HB2 PHE 107 OK 100 100 100 100 2.4-2.6 2.4=100 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (8.95, 2.84, 38.54 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 107 + HB3 PHE 107 OK 100 100 100 100 2.4-2.6 1312=100, 1311/1.8=75...(7) H PHE 107 - HB2 ASN 99 far 0 81 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4835 from cnoeabs.peaks (4.01, 2.84, 38.54 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 107 + HB3 PHE 107 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 14 - HB3 PHE 107 far 0 92 0 - 8.6-10.0 HA PHE 107 - HB2 ASN 99 far 0 81 0 - 9.2-10.0 HA ARG 81 - HB2 ASN 99 far 0 71 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 4836 from cnoeabs.peaks (3.11, 2.84, 38.54 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 107 + HB3 PHE 107 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 100 - HB2 ASN 99 far 12 80 15 - 4.0-5.4 HB3 ASP 100 - HB3 PHE 107 far 0 100 0 - 7.5-8.7 HD3 ARG 81 - HB2 ASN 99 far 0 62 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 4837 from cnoeabs.peaks (2.84, 2.84, 38.54 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + HB3 PHE 107 OK 100 100 - 100 HB2 ASN 99 + HB2 ASN 99 OK 80 80 - 100 Peak 4839 from cnoeabs.peaks (6.99, 2.84, 38.54 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: * QE PHE 107 + HB3 PHE 107 OK 100 100 100 100 4.4-4.4 4.4=91, 4825/3.0=60...(7) H LEU 101 + HB2 ASN 99 OK 48 67 80 90 4.6-5.3 495/491=57, 6178/3.0=52 HD22 ASN 108 - HB3 PHE 107 far 0 95 0 - 6.7-8.2 HD22 ASN 12 - HB3 PHE 107 far 0 60 0 - 7.7-13.4 H LEU 101 - HB3 PHE 107 far 0 90 0 - 8.0-8.8 HD22 ASN 108 - HB2 ASN 99 far 0 72 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 4840 from cnoeabs.peaks (7.19, 2.84, 38.54 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 107 + HB3 PHE 107 OK 100 100 100 100 2.3-2.4 2.4=100 HE ARG 81 - HB2 ASN 99 far 0 78 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 4845 from cnoeabs.peaks (6.75, 6.75, 127.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 107 + HZ PHE 107 OK 100 100 - 100 Peak 4846 from cnoeabs.peaks (6.99, 6.75, 127.53 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 107 + HZ PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 12 - HZ PHE 107 far 0 59 0 - 7.3-12.9 H LEU 101 - HZ PHE 107 far 0 89 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (6.75, 6.99, 129.94 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 42 - QE PHE 107 far 10 96 10 - 3.9-6.6 Violated in 0 structures by 0.00 A. Peak 4853 from cnoeabs.peaks (6.99, 6.99, 129.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 107 + QE PHE 107 OK 100 100 - 100 Peak 4854 from cnoeabs.peaks (7.19, 6.99, 129.94 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4856 from cnoeabs.peaks (4.01, 7.19, 131.83 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.9 3.7=100 HA ALA 14 - QD PHE 107 far 0 91 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 4857 from cnoeabs.peaks (3.11, 7.19, 131.83 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + QD PHE 107 OK 100 100 100 100 2.4-2.6 2.4=100 HB3 ASP 100 - QD PHE 107 far 0 99 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (2.84, 7.19, 131.83 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.4 2.4=100 HB2 ASP 36 - QD PHE 107 far 0 99 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (6.99, 7.19, 131.83 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + QD PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 12 - QD PHE 107 far 0 59 0 - 5.7-11.3 H LEU 101 - QD PHE 107 far 0 89 0 - 6.0-6.7 HD22 ASN 108 - QD PHE 107 far 0 93 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (7.19, 7.19, 131.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QD PHE 107 OK 100 100 - 100 Peak 4862 from cnoeabs.peaks (8.84, 4.14, 56.45 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HA ASN 108 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 14 - HA ASN 108 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (4.14, 4.14, 56.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HA ASN 108 OK 100 100 - 100 HA ALA 98 + HA ALA 98 OK 97 97 - 100 Peak 4864 from cnoeabs.peaks (2.79, 4.14, 56.45 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HA ASN 108 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 97 - HA ALA 98 far 0 98 0 - 4.8-6.2 HB2 CYS 76 - HA ALA 98 far 0 67 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 4865 from cnoeabs.peaks (2.73, 4.14, 56.45 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 108 + HA ASN 108 OK 100 100 100 100 2.3-2.3 3.0=100 HB3 ASN 99 - HA ALA 98 far 0 98 0 - 6.5-6.6 HB3 ASN 106 - HA ASN 108 far 0 100 0 - 7.4-7.8 HB3 ASN 106 - HA ALA 98 far 0 98 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4866 from cnoeabs.peaks (7.65, 4.14, 56.45 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HA ASN 108 OK 100 100 100 100 3.8-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 4867 from cnoeabs.peaks (6.97, 4.14, 56.45 ppm; 4.53 A): 3 out of 6 assignments used, quality = 1.00: * HD22 ASN 108 + HA ASN 108 OK 100 100 100 100 4.7-5.2 4.3=100 H LEU 101 + HA ALA 98 OK 98 98 100 100 3.2-3.6 1729=99, 7566/2.1=70...(13) QE PHE 107 + HA ASN 108 OK 49 93 60 88 4.7-5.6 4793/6201=64...(3) HD22 ASN 12 - HA ASN 108 far 0 90 0 - 6.8-12.6 QE PHE 107 - HA ALA 98 far 0 90 0 - 9.2-10.4 H LEU 101 - HA ASN 108 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4868 from cnoeabs.peaks (8.84, 2.79, 36.99 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.2-2.2 1318=100, 1319/1.8=82...(5) H ALA 14 - HB2 ASN 108 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (4.14, 2.79, 36.99 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 SER 113 - HB2 ASN 108 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4870 from cnoeabs.peaks (2.79, 2.79, 36.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 108 + HB2 ASN 108 OK 100 100 - 100 Peak 4871 from cnoeabs.peaks (2.73, 2.79, 36.99 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HB2 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 106 - HB2 ASN 108 far 0 100 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 4872 from cnoeabs.peaks (7.65, 2.79, 36.99 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.2-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 4873 from cnoeabs.peaks (6.97, 2.79, 36.99 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 108 + HB2 ASN 108 OK 100 100 100 100 3.5-4.0 3.5=100 QE PHE 107 - HB2 ASN 108 far 0 93 0 - 6.7-7.6 HD22 ASN 12 - HB2 ASN 108 far 0 90 0 - 8.1-13.8 H LEU 101 - HB2 ASN 108 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4874 from cnoeabs.peaks (8.84, 2.73, 36.99 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.9-3.5 1319=100, 1318/1.8=81...(5) H ASN 108 - HB3 ASN 106 far 0 92 0 - 5.1-5.5 H ALA 14 - HB3 ASN 108 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 4875 from cnoeabs.peaks (4.14, 2.73, 36.99 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.3-2.3 3.0=100 HA ASN 108 - HB3 ASN 106 far 0 92 0 - 7.4-7.8 HA ALA 98 - HB3 ASN 106 far 0 91 0 - 8.2-8.9 HB2 SER 113 - HB3 ASN 108 far 0 97 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 4876 from cnoeabs.peaks (2.79, 2.73, 36.99 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HB3 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 97 - HB3 ASN 106 far 0 92 0 - 5.3-7.0 HB2 ASN 108 - HB3 ASN 106 far 0 92 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 4877 from cnoeabs.peaks (2.73, 2.73, 36.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 108 + HB3 ASN 108 OK 100 100 - 100 HB3 ASN 106 + HB3 ASN 106 OK 92 92 - 100 Peak 4878 from cnoeabs.peaks (7.65, 2.73, 36.99 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.2-3.5 3.5=100 HD21 ASN 108 - HB3 ASN 106 lone 6 92 40 16 4.1-7.8 1.7/704=10, 698=5 Violated in 0 structures by 0.00 A. Peak 4879 from cnoeabs.peaks (6.97, 2.73, 36.99 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HD22 ASN 108 + HB3 ASN 108 OK 100 100 100 100 3.5-4.1 3.5=100 HD22 ASN 108 - HB3 ASN 106 poor 12 92 40 34 4.1-7.3 549/5866=18, 704=12...(5) H LEU 101 - HB3 ASN 106 far 0 92 0 - 5.7-6.2 QE PHE 107 - HB3 ASN 108 far 0 93 0 - 6.8-7.6 HD22 ASN 12 - HB3 ASN 108 far 0 90 0 - 7.8-13.3 QE PHE 107 - HB3 ASN 106 far 0 82 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (7.48, 4.05, 58.55 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + HA LYS 109 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (4.05, 4.05, 58.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HA LYS 109 OK 100 100 - 100 HA GLN 16 + HA GLN 16 OK 36 36 - 100 Peak 4882 from cnoeabs.peaks (1.94, 4.05, 58.55 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 109 + HA LYS 109 OK 100 100 100 100 2.3-2.4 2.9=100 HB3 MET 11 - HA GLN 16 far 0 34 0 - 4.5-13.6 HB3 GLU 94 - HA LYS 109 far 0 90 0 - 7.4-8.5 HB2 LEU 21 - HA GLN 16 far 0 45 0 - 8.1-10.3 HB ILE 22 - HA GLN 16 far 0 25 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4883 from cnoeabs.peaks (1.86, 4.05, 58.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 109 + HA LYS 109 OK 100 100 100 100 3.0-3.0 2.9=100 HG12 ILE 22 - HA GLN 16 far 0 39 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 4884 from cnoeabs.peaks (1.48, 4.05, 58.55 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 109 + HA LYS 109 OK 100 100 100 100 2.5-3.4 4911=98, 1326/3.0=55...(23) QB ALA 14 - HA GLN 16 far 0 42 0 - 6.4-6.7 HG LEU 93 - HA LYS 109 far 0 96 0 - 9.1-10.7 QB ALA 14 - HA LYS 109 far 0 92 0 - 9.3-9.9 HB3 LEU 114 - HA GLN 16 far 0 36 0 - 9.5-9.7 HG2 LYS 119 - HA GLN 16 far 0 36 0 - 9.6-11.9 HB2 LEU 93 - HA LYS 109 far 0 92 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (1.55, 4.05, 58.55 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HA LYS 109 OK 100 100 100 100 2.7-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 4886 from cnoeabs.peaks (1.76, 4.05, 58.55 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HD3 LYS 109 + HA LYS 109 OK 100 100 100 100 4.3-4.5 4941=100, 3.0/4884=60...(37) ! HD2 LYS 109 - HA LYS 109 far 5 100 5 - 4.5-5.1 HB2 PRO 37 - HA GLN 16 far 0 30 0 - 7.4-8.4 HG3 PRO 30 - HA GLN 16 far 0 50 0 - 8.5-11.9 Violated in 20 structures by 0.57 A. Peak 4887 from cnoeabs.peaks (1.77, 4.05, 58.55 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 109 + HA LYS 109 OK 100 100 100 100 4.3-4.5 4941=100, 3.0/4884=60...(37) HD2 LYS 109 - HA LYS 109 far 5 100 5 - 4.5-5.1 HB2 PRO 37 - HA GLN 16 far 0 34 0 - 7.4-8.4 HG3 PRO 30 - HA GLN 16 far 0 50 0 - 8.5-11.9 Violated in 20 structures by 0.57 A. Peak 4888 from cnoeabs.peaks (3.02, 4.05, 58.55 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 109 + HA LYS 109 OK 100 100 100 100 4.2-5.4 3.0/4941=82, 3.5/4884=76...(33) HE3 LYS 109 + HA LYS 109 OK 90 100 90 100 3.6-5.9 3.0/4941=82, 3.5/4884=76...(33) Violated in 1 structures by 0.01 A. Peak 4889 from cnoeabs.peaks (3.02, 4.05, 58.55 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 109 + HA LYS 109 OK 100 100 100 100 4.2-5.4 3.0/4941=82, 3.5/4884=76...(33) * HE3 LYS 109 + HA LYS 109 OK 90 100 90 100 3.6-5.9 3.0/4941=82, 3.5/4884=76...(33) Violated in 1 structures by 0.01 A. Peak 4890 from cnoeabs.peaks (7.48, 1.94, 32.56 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + HB2 LYS 109 OK 100 100 100 100 3.6-3.6 1324=100, 1325/1.8=82...(14) Violated in 20 structures by 0.05 A. Peak 4891 from cnoeabs.peaks (4.05, 1.94, 32.56 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.3-2.4 2.9=100 HA SER 112 - HB2 LYS 109 far 0 99 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 4892 from cnoeabs.peaks (1.94, 1.94, 32.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 109 + HB2 LYS 109 OK 100 100 - 100 Peak 4893 from cnoeabs.peaks (1.86, 1.94, 32.56 ppm; 2.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HB2 LYS 109 far 0 78 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4894 from cnoeabs.peaks (1.48, 1.94, 32.56 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 93 - HB2 LYS 109 far 0 96 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4895 from cnoeabs.peaks (1.55, 1.94, 32.56 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4896 from cnoeabs.peaks (1.76, 1.94, 32.56 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.5-3.7 3.9=79, 1.8/4942=38...(34) HD3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.2-2.9 3.9=79, 4941/2.9=53...(31) Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.77, 1.94, 32.56 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.2-2.9 3.9=79, 4941/2.9=54...(31) HD2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.5-3.7 3.9=79, 1.8/4942=38...(34) Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (3.02, 1.94, 32.56 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.9-4.5 4.7=76, 1330/1324=44...(29) * HE2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 3.0-4.4 4.7=76, 4963/1.8=45...(30) Violated in 0 structures by 0.00 A. Peak 4899 from cnoeabs.peaks (3.02, 1.94, 32.56 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 109 + HB2 LYS 109 OK 100 100 100 100 2.9-4.5 4.7=76, 1330/1324=44...(29) HE2 LYS 109 + HB2 LYS 109 OK 100 100 100 100 3.0-4.4 4.7=76, 4963/1.8=45...(30) Violated in 0 structures by 0.00 A. Peak 4900 from cnoeabs.peaks (7.48, 1.86, 32.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.6-2.8 1325=100, 1324/1.8=78...(16) H GLY 104 - HB3 LYS 109 far 0 100 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 4901 from cnoeabs.peaks (4.05, 1.86, 32.56 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HB3 LYS 109 OK 100 100 100 100 3.0-3.0 2.9=100 HA SER 112 - HB3 LYS 109 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (1.94, 1.86, 32.56 ppm; 2.61 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 94 - HB3 LYS 109 far 0 90 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.86, 1.86, 32.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 109 + HB3 LYS 109 OK 100 100 - 100 Peak 4904 from cnoeabs.peaks (1.48, 1.86, 32.56 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (1.55, 1.86, 32.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4906 from cnoeabs.peaks (1.76, 1.86, 32.56 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.4-3.6 3.9=86, 4942/1.8=40...(38) HD3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.3-3.5 3.9=86, 4941/2.9=57...(34) HG2 GLN 42 - HB3 LYS 109 far 0 100 0 - 8.3-11.6 HB2 LEU 45 - HB3 LYS 109 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4907 from cnoeabs.peaks (1.77, 1.86, 32.56 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.3-3.5 3.9=86, 4941/2.9=57...(34) HD2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 2.4-3.6 3.9=86, 4942/1.8=40...(38) HG2 GLN 42 - HB3 LYS 109 far 0 99 0 - 8.3-11.6 HB2 LEU 45 - HB3 LYS 109 far 0 96 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (3.02, 1.86, 32.56 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 3.9-4.8 4.7=75, 1331/1325=45...(31) * HE2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 4.0-4.6 4.7=75, 1.8/4953=42...(32) Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (3.02, 1.86, 32.56 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 109 + HB3 LYS 109 OK 100 100 100 100 3.9-4.8 4.7=75, 1331/1325=45...(31) HE2 LYS 109 + HB3 LYS 109 OK 100 100 100 100 4.0-4.6 4.7=75, 1.8/4953=42...(32) Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (7.48, 1.48, 24.99 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HG2 LYS 109 OK 100 100 100 100 1.9-3.2 1326=100, 1327/1.8=83...(16) H GLY 104 - HG2 LYS 109 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (4.05, 1.48, 24.99 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.5-3.4 4884=100, 3.0/1326=56...(23) HA SER 112 - HG2 LYS 109 far 0 99 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (1.94, 1.48, 24.99 ppm; 3.35 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.2-3.0 3.0=100 HB3 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.3-3.0 3.0=100 HB2 ARG 81 - HG2 ARG 85 far 0 22 0 - 4.6-9.6 HB3 PRO 30 - HG3 LYS 31 far 0 66 0 - 5.3-7.8 HB3 GLU 64 - HG2 ARG 85 far 0 47 0 - 5.8-10.9 HB2 GLU 64 - HG2 ARG 85 far 0 47 0 - 6.3-11.2 HB3 GLU 94 - HG2 LYS 109 far 0 90 0 - 7.9-10.5 HB ILE 80 - HG2 ARG 85 far 0 39 0 - 8.1-12.4 HB ILE 22 - HG3 LYS 31 far 0 37 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (1.86, 1.48, 24.99 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 31 + HG3 LYS 31 OK 53 53 100 100 2.7-3.0 2.9=100 HG LEU 84 - HG2 ARG 85 far 0 31 0 - 5.5-8.8 HB3 GLU 28 - HG3 LYS 31 far 0 70 0 - 8.1-13.0 HG12 ILE 22 - HG3 LYS 31 far 0 57 0 - 9.2-13.7 HG LEU 55 - HG2 ARG 85 far 0 35 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (1.48, 1.48, 24.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 109 + HG2 LYS 109 OK 100 100 - 100 HG3 LYS 31 + HG3 LYS 31 OK 57 57 - 100 HG2 ARG 85 + HG2 ARG 85 OK 35 35 - 100 Peak 4915 from cnoeabs.peaks (1.55, 1.48, 24.99 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 65 - HG2 ARG 85 far 0 46 0 - 9.1-13.8 HB2 LYS 65 - HG2 ARG 85 far 0 46 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 4916 from cnoeabs.peaks (1.76, 1.48, 24.99 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LYS 32 - HG3 LYS 31 far 2 45 5 - 3.7-7.4 HG3 PRO 30 - HG3 LYS 31 far 0 71 0 - 6.9-9.3 HG2 GLN 42 - HG2 LYS 109 far 0 100 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 4917 from cnoeabs.peaks (1.77, 1.48, 24.99 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 HD2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LYS 32 - HG3 LYS 31 far 2 50 5 - 3.7-7.4 HG3 PRO 30 - HG3 LYS 31 far 0 71 0 - 6.9-9.3 HG2 GLN 42 - HG2 LYS 109 far 0 99 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (3.02, 1.48, 24.99 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=100 * HE2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.0-4.1 3.5=100 HD2 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4919 from cnoeabs.peaks (3.02, 1.48, 24.99 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=100 HE2 LYS 109 + HG2 LYS 109 OK 100 100 100 100 2.0-4.1 3.5=100 HD2 ARG 85 + HG2 ARG 85 OK 43 43 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4920 from cnoeabs.peaks (7.48, 1.55, 24.99 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 109 + HG3 LYS 109 OK 100 100 100 100 1.9-3.0 1327=100, 1326/1.8=77...(21) H GLY 104 - HG3 LYS 109 far 0 100 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (4.05, 1.55, 24.99 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.7-3.5 3.7=100 HA SER 112 - HG3 LYS 109 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 4922 from cnoeabs.peaks (1.94, 1.55, 24.99 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLU 94 - HG3 LYS 109 far 0 90 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 4923 from cnoeabs.peaks (1.86, 1.55, 24.99 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 4924 from cnoeabs.peaks (1.48, 1.55, 24.99 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 4925 from cnoeabs.peaks (1.55, 1.55, 24.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 109 + HG3 LYS 109 OK 100 100 - 100 Peak 4926 from cnoeabs.peaks (1.76, 1.55, 24.99 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-2.8 3.0=100 HD3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.7-2.9 3.0=100 HG2 GLN 42 - HG3 LYS 109 far 0 100 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 4927 from cnoeabs.peaks (1.77, 1.55, 24.99 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.7-2.9 3.0=100 HD2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLN 42 - HG3 LYS 109 far 0 99 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 4928 from cnoeabs.peaks (3.02, 1.55, 24.99 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.0-3.7 3.5=100 * HE2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.1-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 4929 from cnoeabs.peaks (3.02, 1.55, 24.99 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 109 + HG3 LYS 109 OK 100 100 100 100 2.1-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 4931 from cnoeabs.peaks (4.05, 1.76, 28.93 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 109 + HD3 LYS 109 OK 100 100 100 100 4.3-4.5 4886=100, 4884/3.0=60...(37) ! HA LYS 109 - HD2 LYS 109 far 5 100 5 - 4.5-5.1 HA SER 112 - HD3 LYS 109 far 0 99 0 - 9.9-10.6 Violated in 20 structures by 0.56 A. Peak 4932 from cnoeabs.peaks (1.94, 1.76, 28.93 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.5-3.7 3.9=78, 4897/1.8=36...(34) HB2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-2.9 3.9=78, 2.9/4941=53...(31) HB3 GLU 94 - HD3 LYS 109 far 0 90 0 - 7.9-10.0 HB3 GLU 94 - HD2 LYS 109 far 0 90 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (1.86, 1.76, 28.93 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.4-3.6 3.9=91, 1.8/4942=41...(38) HB3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-3.5 3.9=91, 2.9/4941=59...(34) HG LEU 84 - HD3 LYS 109 far 0 78 0 - 9.3-10.6 HG LEU 84 - HD2 LYS 109 far 0 78 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 4934 from cnoeabs.peaks (1.48, 1.76, 28.93 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4935 from cnoeabs.peaks (1.55, 1.76, 28.93 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4936 from cnoeabs.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 Peak 4937 from cnoeabs.peaks (1.77, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 Reference assignment not found: HD3 LYS 109 - HD2 LYS 109 Peak 4938 from cnoeabs.peaks (3.02, 1.76, 28.93 ppm; 2.95 A): 4 out of 4 assignments used, quality = 1.00: HE3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-2.9 3.0=96, 4965/3.0=21...(21) * HE2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.7-3.0 3.0=96, 4955/3.0=21...(21) HE2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-2.8 3.0=96, 4955/3.0=21...(20) HE3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.7-3.0 3.0=96, 4965/3.0=21...(20) Violated in 0 structures by 0.00 A. Peak 4939 from cnoeabs.peaks (3.02, 1.76, 28.93 ppm; 2.95 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-2.9 3.0=96, 4965/3.0=21...(21) HE2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.7-3.0 3.0=96, 4955/3.0=21...(21) HE2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-2.8 3.0=96, 4955/3.0=21...(20) HE3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.7-3.0 3.0=96, 4965/3.0=21...(20) Violated in 0 structures by 0.00 A. Peak 4940 from cnoeabs.peaks (7.48, 1.77, 28.93 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 109 + HD3 LYS 109 OK 100 100 100 100 4.2-4.9 1327/3.0=76, 1326/3.0=72...(19) H LYS 109 + HD2 LYS 109 OK 100 100 100 100 4.0-4.5 1327/3.0=76, 1326/3.0=72...(22) H GLY 104 - HD2 LYS 109 far 0 100 0 - 8.7-10.1 H GLY 104 - HD3 LYS 109 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4941 from cnoeabs.peaks (4.05, 1.77, 28.93 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 109 + HD3 LYS 109 OK 100 100 100 100 4.3-4.5 4887=96, 4884/3.0=59...(37) HA LYS 109 - HD2 LYS 109 far 5 100 5 - 4.5-5.1 HA SER 112 - HD3 LYS 109 far 0 99 0 - 9.9-10.6 Violated in 20 structures by 0.62 A. Peak 4942 from cnoeabs.peaks (1.94, 1.77, 28.93 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.2-2.9 3.9=71, 2.9/4941=50...(31) HB2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.5-3.7 3.9=71, 4897/1.8=34...(34) HB3 GLU 94 - HD3 LYS 109 far 0 90 0 - 7.9-10.0 HB3 GLU 94 - HD2 LYS 109 far 0 90 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (1.86, 1.77, 28.93 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-3.5 3.9=85, 2.9/4941=56...(34) HB3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.4-3.6 3.9=85, 1.8/4942=39...(38) HG LEU 84 - HD3 LYS 109 far 0 78 0 - 9.3-10.6 HG LEU 84 - HD2 LYS 109 far 0 78 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (1.48, 1.77, 28.93 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (1.55, 1.77, 28.93 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 109 + HD3 LYS 109 OK 100 100 100 100 2.7-2.9 3.0=98, 3.7/4941=28...(40) HG3 LYS 109 + HD2 LYS 109 OK 100 100 100 100 2.2-2.8 3.0=98, 4955/3.0=20...(40) Violated in 0 structures by 0.00 A. Peak 4946 from cnoeabs.peaks (1.76, 1.77, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 Reference assignment not found: HD2 LYS 109 - HD3 LYS 109 Peak 4947 from cnoeabs.peaks (1.77, 1.77, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 109 + HD3 LYS 109 OK 100 100 - 100 HD2 LYS 109 + HD2 LYS 109 OK 100 100 - 100 Peak 4948 from cnoeabs.peaks (3.02, 1.77, 28.93 ppm; 2.92 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.2-2.8 3.0=93, 4955/3.0=21...(20) HE3 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.2-2.9 3.0=93, 4965/3.0=21...(21) HE3 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.7-3.0 3.0=93, 4965/3.0=21...(20) HE2 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.7-3.0 3.0=93, 4955/3.0=21...(21) Violated in 0 structures by 0.00 A. Peak 4949 from cnoeabs.peaks (3.02, 1.77, 28.93 ppm; 2.92 A): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.2-2.8 3.0=93, 4955/3.0=21...(20) HE3 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.2-2.9 3.0=93, 4965/3.0=21...(21) * HE3 LYS 109 + HD3 LYS 109 OK 99 100 100 99 2.7-3.0 3.0=93, 4965/3.0=21...(20) HE2 LYS 109 + HD2 LYS 109 OK 99 100 100 99 2.7-3.0 3.0=93, 4955/3.0=21...(21) Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (7.48, 3.02, 41.85 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: H LYS 109 + HE3 LYS 109 OK 100 100 100 100 4.8-5.6 1330=83, 1327/3.5=79...(17) * H LYS 109 + HE2 LYS 109 OK 55 100 55 100 4.0-5.9 1327/3.5=79, 1326/3.5=76...(17) H GLY 104 - HE3 LYS 109 far 0 100 0 - 8.7-12.5 H GLY 104 - HE2 LYS 109 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4952 from cnoeabs.peaks (1.94, 3.02, 41.85 ppm; 3.47 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 109 + HE2 LYS 109 OK 95 100 95 100 3.0-4.4 4.7=41, 1.8/4963=32...(30) HB2 LYS 109 + HE3 LYS 109 OK 95 100 95 100 2.9-4.5 4.7=41, 1.8/4963=31...(29) HB2 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.5-4.0 3.9=72, 3.0/4280=36...(12) HB3 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.2-4.2 3.9=72, 3.0/4280=36...(12) HB2 GLU 64 - HD2 ARG 85 far 0 55 0 - 5.5-11.9 HB2 ARG 81 - HD2 ARG 85 far 0 27 0 - 5.8-9.9 HB3 GLU 94 - HE2 LYS 109 far 0 90 0 - 6.9-10.4 HB3 GLU 64 - HD2 ARG 85 far 0 55 0 - 7.2-13.2 HB3 GLU 94 - HE3 LYS 109 far 0 90 0 - 7.7-10.8 HB ILE 80 - HD2 ARG 85 far 0 46 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 4953 from cnoeabs.peaks (1.86, 3.02, 41.85 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 4.0-4.6 4.7=54, 2.9/4955=34...(32) HB3 LYS 109 + HE3 LYS 109 OK 95 100 95 100 3.9-4.8 4.7=54, 1325/1331=36...(31) HG LEU 84 - HD2 ARG 85 far 0 37 0 - 7.7-9.9 HG LEU 55 - HD2 ARG 85 far 0 42 0 - 7.7-13.4 Violated in 17 structures by 0.06 A. Peak 4954 from cnoeabs.peaks (1.48, 3.02, 41.85 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: HG2 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=76, 1.8/4955=34...(38) * HG2 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.0-4.1 3.5=76, 1.8/4955=34...(37) HG2 ARG 85 + HD2 ARG 85 OK 42 42 100 100 2.3-3.0 3.0=100 HG3 ARG 92 - HD2 ARG 85 far 0 28 0 - 8.0-14.2 HG LEU 93 - HE2 LYS 109 far 0 96 0 - 9.5-12.7 HG LEU 91 - HD2 ARG 85 far 0 52 0 - 9.5-13.5 HG LEU 93 - HD2 ARG 85 far 0 49 0 - 9.6-13.4 HG LEU 93 - HE3 LYS 109 far 0 96 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 4955 from cnoeabs.peaks (1.55, 3.02, 41.85 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.7 3.5=80, 1.8/4954=29...(39) * HG3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.1-4.2 3.5=80, 1.8/4954=29...(37) Violated in 1 structures by 0.00 A. Peak 4956 from cnoeabs.peaks (1.76, 3.02, 41.85 ppm; 2.74 A): 4 out of 5 assignments used, quality = 1.00: HD2 LYS 109 + HE3 LYS 109 OK 97 100 100 97 2.2-2.9 3.0=77, 3.0/4955=18...(21) HD3 LYS 109 + HE2 LYS 109 OK 97 100 100 97 2.2-2.8 3.0=77, 3.0/4955=18...(20) * HD2 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) HB2 LEU 91 - HD2 ARG 85 far 0 28 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4957 from cnoeabs.peaks (1.77, 3.02, 41.85 ppm; 2.74 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 109 + HE3 LYS 109 OK 97 100 100 97 2.2-2.9 3.0=77, 3.0/4955=18...(21) * HD3 LYS 109 + HE2 LYS 109 OK 97 100 100 97 2.2-2.8 3.0=77, 3.0/4955=18...(20) HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) HD2 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 * HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Peak 4959 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Reference assignment not found: HE3 LYS 109 - HE2 LYS 109 Peak 4961 from cnoeabs.peaks (4.05, 3.02, 41.85 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.99: HA LYS 109 + HE2 LYS 109 OK 95 100 95 100 4.2-5.4 4941/3.0=74, 4884/3.5=67...(33) * HA LYS 109 + HE3 LYS 109 OK 90 100 90 100 3.6-5.9 4941/3.0=74, 4884/3.5=67...(33) HA SER 112 - HE3 LYS 109 far 0 99 0 - 9.0-11.7 HA SER 112 - HE2 LYS 109 far 0 99 0 - 9.6-11.0 Violated in 1 structures by 0.02 A. Peak 4962 from cnoeabs.peaks (1.94, 3.02, 41.85 ppm; 3.47 A): 4 out of 10 assignments used, quality = 1.00: HB2 LYS 109 + HE2 LYS 109 OK 95 100 95 100 3.0-4.4 4.7=41, 1.8/4963=32...(30) * HB2 LYS 109 + HE3 LYS 109 OK 95 100 95 100 2.9-4.5 4.7=41, 1.8/4963=31...(29) HB2 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.5-4.0 3.9=72, 3.0/4280=36...(12) HB3 ARG 85 + HD2 ARG 85 OK 49 51 100 97 2.2-4.2 3.9=72, 3.0/4280=36...(12) HB2 GLU 64 - HD2 ARG 85 far 0 55 0 - 5.5-11.9 HB2 ARG 81 - HD2 ARG 85 far 0 27 0 - 5.8-9.9 HB3 GLU 94 - HE2 LYS 109 far 0 90 0 - 6.9-10.4 HB3 GLU 64 - HD2 ARG 85 far 0 55 0 - 7.2-13.2 HB3 GLU 94 - HE3 LYS 109 far 0 90 0 - 7.7-10.8 HB ILE 80 - HD2 ARG 85 far 0 46 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (1.86, 3.02, 41.85 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 4.0-4.6 4.7=54, 2.9/4955=34...(32) * HB3 LYS 109 + HE3 LYS 109 OK 95 100 95 100 3.9-4.8 4.7=54, 1325/1331=36...(31) HG LEU 84 - HD2 ARG 85 far 0 37 0 - 7.7-9.9 HG LEU 55 - HD2 ARG 85 far 0 42 0 - 7.7-13.4 Violated in 17 structures by 0.06 A. Peak 4964 from cnoeabs.peaks (1.48, 3.02, 41.85 ppm; 3.21 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.9 3.5=76, 1.8/4955=34...(38) HG2 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.0-4.1 3.5=76, 1.8/4955=34...(37) HG2 ARG 85 + HD2 ARG 85 OK 42 42 100 100 2.3-3.0 3.0=100 HG3 ARG 92 - HD2 ARG 85 far 0 28 0 - 8.0-14.2 HG LEU 93 - HE2 LYS 109 far 0 96 0 - 9.5-12.7 HG LEU 91 - HD2 ARG 85 far 0 52 0 - 9.5-13.5 HG LEU 93 - HD2 ARG 85 far 0 49 0 - 9.6-13.4 HG LEU 93 - HE3 LYS 109 far 0 96 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.55, 3.02, 41.85 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 109 + HE3 LYS 109 OK 100 100 100 100 2.0-3.7 3.5=80, 1.8/4954=29...(39) HG3 LYS 109 + HE2 LYS 109 OK 100 100 100 100 2.1-4.2 3.5=80, 1.8/4954=29...(37) Violated in 1 structures by 0.00 A. Peak 4966 from cnoeabs.peaks (1.76, 3.02, 41.85 ppm; 2.74 A): 4 out of 5 assignments used, quality = 1.00: * HD2 LYS 109 + HE3 LYS 109 OK 97 100 100 97 2.2-2.9 3.0=77, 3.0/4955=18...(21) HD3 LYS 109 + HE2 LYS 109 OK 97 100 100 97 2.2-2.8 3.0=77, 3.0/4955=18...(20) HD2 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) HB2 LEU 91 - HD2 ARG 85 far 0 28 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4967 from cnoeabs.peaks (1.77, 3.02, 41.85 ppm; 2.74 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 109 + HE3 LYS 109 OK 97 100 100 97 2.2-2.9 3.0=77, 3.0/4955=18...(21) HD3 LYS 109 + HE2 LYS 109 OK 97 100 100 97 2.2-2.8 3.0=77, 3.0/4955=18...(20) * HD3 LYS 109 + HE3 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) HD2 LYS 109 + HE2 LYS 109 OK 96 100 100 96 2.7-3.0 3.0=77, 3.0/4955=18...(20) Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Reference assignment not found: HE2 LYS 109 - HE3 LYS 109 Peak 4969 from cnoeabs.peaks (3.02, 3.02, 41.85 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 109 + HE3 LYS 109 OK 100 100 - 100 HE2 LYS 109 + HE2 LYS 109 OK 100 100 - 100 HD2 ARG 85 + HD2 ARG 85 OK 51 51 - 100 Peak 4970 from cnoeabs.peaks (6.79, 2.98, 64.26 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HA VAL 110 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 42 - HA VAL 110 far 0 71 0 - 6.6-10.0 HH2 TRP 20 - HA VAL 110 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (2.98, 2.98, 64.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HA VAL 110 OK 100 100 - 100 Peak 4972 from cnoeabs.peaks (1.39, 2.98, 64.26 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 110 + HA VAL 110 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 111 - HA VAL 110 far 0 100 0 - 5.9-6.2 QB ALA 98 - HA VAL 110 far 0 60 0 - 7.6-8.6 HB2 LEU 51 - HA VAL 110 far 0 68 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 4973 from cnoeabs.peaks (0.14, 2.98, 64.26 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + HA VAL 110 OK 100 100 100 100 2.1-2.4 3.2=100 QD2 LEU 51 - HA VAL 110 far 0 83 0 - 4.5-5.5 QD2 LEU 84 - HA VAL 110 far 0 100 0 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 4974 from cnoeabs.peaks (0.01, 2.98, 64.26 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + HA VAL 110 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 4975 from cnoeabs.peaks (6.79, 1.39, 29.93 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + HB VAL 110 OK 100 100 100 100 2.6-2.7 1334=100, 1336/2.1=81...(7) HE21 GLN 42 - HB VAL 110 far 4 71 5 - 4.3-8.0 Violated in 0 structures by 0.00 A. Peak 4976 from cnoeabs.peaks (2.98, 1.39, 29.93 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HB VAL 110 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4977 from cnoeabs.peaks (1.39, 1.39, 29.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 110 + HB VAL 110 OK 100 100 - 100 Peak 4978 from cnoeabs.peaks (0.14, 1.39, 29.93 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + HB VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 - HB VAL 110 far 0 83 0 - 4.8-6.3 QD2 LEU 84 - HB VAL 110 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (0.01, 1.39, 29.93 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + HB VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4980 from cnoeabs.peaks (6.79, 0.14, 19.30 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + QG1 VAL 110 OK 100 100 100 100 3.8-3.8 1336/2.1=81, 1335=80...(8) HE21 GLN 42 - QG1 VAL 110 far 4 71 5 - 3.5-6.7 HH2 TRP 20 - QG1 VAL 110 far 0 100 0 - 7.8-8.8 Violated in 20 structures by 0.08 A. Peak 4981 from cnoeabs.peaks (2.98, 0.14, 19.30 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + QG1 VAL 110 OK 100 100 100 100 2.1-2.4 3.2=100 HB3 TYR 102 - QG1 VAL 110 far 0 92 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 4982 from cnoeabs.peaks (1.39, 0.14, 19.30 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 110 + QG1 VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 111 - QG1 VAL 110 far 0 100 0 - 4.8-5.9 HB2 LEU 51 - QG1 VAL 110 far 0 68 0 - 5.6-6.7 QB ALA 98 - QG1 VAL 110 far 0 60 0 - 6.0-6.9 HB2 LEU 27 - QG1 VAL 110 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4983 from cnoeabs.peaks (0.14, 0.14, 19.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 110 + QG1 VAL 110 OK 100 100 - 100 Peak 4984 from cnoeabs.peaks (0.01, 0.14, 19.30 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + QG1 VAL 110 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4985 from cnoeabs.peaks (6.79, 0.01, 19.30 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + QG2 VAL 110 OK 100 100 100 100 1.9-2.3 1336=100, 1334/2.1=71...(9) HE21 GLN 42 - QG2 VAL 110 far 11 71 15 - 3.2-5.9 HD22 ASN 99 - QG2 VAL 110 far 0 65 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (2.98, 0.01, 19.30 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.4-2.5 3.2=100 HB3 TYR 102 - QG2 VAL 110 far 0 92 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.39, 0.01, 19.30 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 111 - QG2 VAL 110 far 0 100 0 - 5.3-6.2 QB ALA 98 - QG2 VAL 110 far 0 60 0 - 5.5-6.2 HB2 LEU 51 - QG2 VAL 110 far 0 68 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 4988 from cnoeabs.peaks (0.14, 0.01, 19.30 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 110 + QG2 VAL 110 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 51 - QG2 VAL 110 far 4 83 5 - 3.8-5.4 QD2 LEU 84 - QG2 VAL 110 far 0 100 0 - 4.3-5.5 Violated in 0 structures by 0.00 A. Peak 4989 from cnoeabs.peaks (0.01, 0.01, 19.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 110 + QG2 VAL 110 OK 100 100 - 100 Peak 4990 from cnoeabs.peaks (7.70, 3.61, 57.62 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA LEU 111 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4991 from cnoeabs.peaks (3.61, 3.61, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 111 + HA LEU 111 OK 100 100 - 100 Peak 4992 from cnoeabs.peaks (1.39, 3.61, 57.62 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 111 + HA LEU 111 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 110 + HA LEU 111 OK 94 100 100 94 4.0-4.3 2.1/7916=54, 5877/2.9=53...(8) Violated in 0 structures by 0.00 A. Peak 4993 from cnoeabs.peaks (1.21, 3.61, 57.62 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + HA LEU 111 OK 100 100 100 100 2.6-3.0 3.0=100 QG2 VAL 18 - HA LEU 111 far 0 99 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 4994 from cnoeabs.peaks (0.75, 3.61, 57.62 ppm; 3.26 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 111 + HA LEU 111 OK 99 100 100 99 2.7-3.7 2.1/5019=63, 4.3=45...(22) QD2 LEU 111 + HA LEU 111 OK 86 87 100 99 2.7-3.8 2.1/5019=63, 4.0=53...(21) QD1 LEU 114 + HA LEU 111 OK 62 65 100 94 2.7-3.3 2.1/8418=44, 2.1/7945=41...(13) QD2 LEU 93 - HA LEU 111 far 0 100 0 - 9.5-10.1 QD1 LEU 91 - HA LEU 111 far 0 99 0 - 9.6-10.6 QD1 LEU 84 - HA LEU 111 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4995 from cnoeabs.peaks (0.80, 3.61, 57.62 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 111 + HA LEU 111 OK 100 100 100 100 1.9-2.1 5019=100, 5021/3.0=60...(24) HB2 ASN 118 - HA LEU 111 far 0 71 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 4996 from cnoeabs.peaks (0.73, 3.61, 57.62 ppm; 3.22 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 111 + HA LEU 111 OK 99 100 100 99 2.7-3.8 2.1/5019=62, 4.0=51...(21) QD1 LEU 114 + HA LEU 111 OK 95 98 100 97 2.7-3.3 2.1/8418=43, 2.1/7945=40...(14) HG LEU 111 + HA LEU 111 OK 86 87 100 99 2.7-3.7 2.1/5019=61, 4.3=43...(23) QD2 LEU 54 - HA LEU 111 far 0 68 0 - 6.3-6.9 QD2 LEU 93 - HA LEU 111 far 0 78 0 - 9.5-10.1 QD1 LEU 91 - HA LEU 111 far 0 97 0 - 9.6-10.6 QD1 LEU 84 - HA LEU 111 far 0 92 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4997 from cnoeabs.peaks (7.70, 1.39, 40.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.5-3.1 3.8=81, 1340/1.8=79...(14) Violated in 0 structures by 0.00 A. Peak 4998 from cnoeabs.peaks (3.61, 1.39, 40.93 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 115 - HB2 LEU 111 far 0 97 0 - 6.8-8.2 HA2 GLY 39 - HB2 LEU 111 far 0 100 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 4999 from cnoeabs.peaks (1.39, 1.39, 40.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 111 + HB2 LEU 111 OK 100 100 - 100 Peak 5000 from cnoeabs.peaks (1.21, 1.39, 40.93 ppm; 2.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + HB2 LEU 111 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 18 - HB2 LEU 111 far 0 99 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 5001 from cnoeabs.peaks (0.75, 1.39, 40.93 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 111 + HB2 LEU 111 OK 87 87 100 100 2.2-3.1 3.1=100 QD1 LEU 114 - HB2 LEU 111 far 0 65 0 - 4.4-5.8 Violated in 0 structures by 0.00 A. Peak 5002 from cnoeabs.peaks (0.80, 1.39, 40.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.5-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 5003 from cnoeabs.peaks (0.73, 1.39, 40.93 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 111 + HB2 LEU 111 OK 100 100 100 100 2.2-3.1 3.1=100 HG LEU 111 + HB2 LEU 111 OK 87 87 100 100 2.3-3.0 3.0=100 QD1 LEU 114 - HB2 LEU 111 far 0 98 0 - 4.4-5.8 QD2 LEU 54 - HB2 LEU 111 far 0 68 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 5004 from cnoeabs.peaks (7.70, 1.21, 40.93 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.1-2.5 1340=100, 4997/1.8=71...(15) HE21 GLN 103 - HB2 LEU 77 far 0 50 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 5005 from cnoeabs.peaks (3.61, 1.21, 40.93 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.6-3.0 3.0=100 HA ILE 80 - HB2 LEU 77 far 0 26 0 - 6.6-7.4 HA GLU 75 - HB2 LEU 77 far 0 36 0 - 6.9-7.6 HA2 GLY 48 - HB2 LEU 77 far 0 32 0 - 7.0-8.8 HA VAL 115 - HB3 LEU 111 far 0 97 0 - 7.6-8.8 HA LYS 46 - HB2 LEU 77 far 0 25 0 - 7.9-9.8 HA2 GLY 39 - HB3 LEU 111 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 5006 from cnoeabs.peaks (1.39, 1.21, 40.93 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 111 + HB3 LEU 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 110 - HB3 LEU 111 far 0 100 0 - 3.9-4.8 Violated in 0 structures by 0.00 A. Peak 5007 from cnoeabs.peaks (1.21, 1.21, 40.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 111 + HB3 LEU 111 OK 100 100 - 100 HB2 LEU 77 + HB2 LEU 77 OK 35 35 - 100 Peak 5008 from cnoeabs.peaks (0.75, 1.21, 40.93 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 111 + HB3 LEU 111 OK 87 87 100 100 2.0-2.5 3.1=100 QD1 LEU 114 - HB3 LEU 111 far 0 65 0 - 4.7-5.3 QD1 LEU 84 - HB2 LEU 77 far 0 54 0 - 6.0-6.5 QG2 VAL 66 - HB2 LEU 77 far 0 36 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 5009 from cnoeabs.peaks (0.80, 1.21, 40.93 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.4-3.2 3.1=100 QG2 VAL 66 - HB2 LEU 77 far 0 33 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 5010 from cnoeabs.peaks (0.73, 1.21, 40.93 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 111 + HB3 LEU 111 OK 100 100 100 100 2.0-2.5 3.1=100 HG LEU 111 + HB3 LEU 111 OK 87 87 100 100 2.3-3.0 3.0=100 QD1 LEU 114 - HB3 LEU 111 far 0 98 0 - 4.7-5.3 QD1 LEU 84 - HB2 LEU 77 far 0 45 0 - 6.0-6.5 QD2 LEU 54 - HB3 LEU 111 far 0 68 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 5011 from cnoeabs.peaks (7.70, 0.75, 24.58 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 111 + HG LEU 111 OK 100 100 100 100 4.4-4.6 1342/2.1=94, 1340/3.0=94...(14) H LEU 111 + QD2 LEU 111 OK 76 76 100 100 3.6-4.3 4.7=100 H SER 90 + QD2 LEU 93 OK 51 58 100 87 5.1-5.5 7569=37, 7570/7604=34...(7) H THR 121 - QD2 LEU 93 far 4 80 5 - 5.7-7.1 H LEU 58 - QD2 LEU 93 far 0 58 0 - 8.4-9.9 H LEU 111 - QD2 LEU 93 far 0 85 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 5012 from cnoeabs.peaks (3.61, 0.75, 24.58 ppm; 3.98 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 111 + HG LEU 111 OK 100 100 100 100 2.7-3.7 5019/2.1=85, 4.3=81...(22) HA LEU 111 + QD2 LEU 111 OK 76 76 100 100 2.7-3.8 4.0=96, 5019/2.1=85...(21) HA VAL 115 - HG LEU 111 far 0 97 0 - 5.3-7.3 HA VAL 115 - QD2 LEU 111 far 0 71 0 - 6.3-7.4 HA2 GLY 39 - QD2 LEU 111 far 0 75 0 - 6.8-8.1 HA VAL 115 - QD2 LEU 93 far 0 80 0 - 7.7-8.7 HA LEU 111 - QD2 LEU 93 far 0 85 0 - 9.5-10.1 HA ILE 80 - QD2 LEU 93 far 0 45 0 - 9.7-10.1 HA2 GLY 39 - HG LEU 111 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5013 from cnoeabs.peaks (1.39, 0.75, 24.58 ppm; 3.62 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 111 + HG LEU 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 93 + QD2 LEU 93 OK 83 83 100 100 1.9-2.3 3.1=100 HB2 LEU 111 + QD2 LEU 111 OK 76 76 100 100 2.2-3.1 3.1=100 QG2 THR 121 - QD2 LEU 93 far 0 76 0 - 4.6-5.8 HB VAL 110 - QD2 LEU 111 far 0 75 0 - 4.6-5.9 HG LEU 59 - QD2 LEU 93 far 0 77 0 - 6.1-7.5 HB VAL 110 - HG LEU 111 far 0 100 0 - 6.2-6.9 QB ALA 122 - QD2 LEU 93 far 0 58 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 5014 from cnoeabs.peaks (1.21, 0.75, 24.58 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 111 + HG LEU 111 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 111 + QD2 LEU 111 OK 76 76 100 100 2.0-2.5 3.1=100 QG2 VAL 18 - QD2 LEU 111 far 0 72 0 - 5.0-6.4 QG2 VAL 18 - HG LEU 111 far 0 99 0 - 6.3-7.8 HG13 ILE 124 - QD2 LEU 93 far 0 51 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 5015 from cnoeabs.peaks (0.75, 0.75, 24.58 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 111 + HG LEU 111 OK 100 100 - 100 QD2 LEU 93 + QD2 LEU 93 OK 84 84 - 100 QD2 LEU 111 + QD2 LEU 111 OK 59 59 - 100 Peak 5016 from cnoeabs.peaks (0.80, 0.75, 24.58 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 111 + HG LEU 111 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 111 + QD2 LEU 111 OK 76 76 100 100 1.9-2.1 2.1=100 QD2 LEU 91 - QD2 LEU 93 far 0 66 0 - 3.6-3.8 HB2 ASN 118 - QD2 LEU 93 far 0 54 0 - 7.0-9.1 QD1 LEU 111 - QD2 LEU 93 far 0 85 0 - 8.6-10.1 HB2 ASN 118 - HG LEU 111 far 0 71 0 - 8.7-11.7 HB2 ASN 118 - QD2 LEU 111 far 0 46 0 - 9.1-10.6 QD1 ILE 22 - QD2 LEU 111 far 0 75 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 5017 from cnoeabs.peaks (0.73, 0.75, 24.58 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG LEU 111 + HG LEU 111 OK 87 87 - 100 QD2 LEU 111 + QD2 LEU 111 OK 76 76 - 100 QD2 LEU 93 + QD2 LEU 93 OK 60 60 - 100 Reference assignment not found: QD2 LEU 111 - HG LEU 111 Peak 5018 from cnoeabs.peaks (7.70, 0.80, 24.39 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + QD1 LEU 111 OK 100 100 100 100 3.1-4.1 1342=100, 2.9/5019=80...(15) Violated in 0 structures by 0.00 A. Peak 5019 from cnoeabs.peaks (3.61, 0.80, 24.39 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 111 + QD1 LEU 111 OK 100 100 100 100 1.9-2.1 4995=92, 3.0/5021=57...(24) HA VAL 115 - QD1 LEU 111 far 5 97 5 - 4.1-6.4 HA2 GLY 39 - QD1 LEU 111 far 0 100 0 - 6.3-9.1 HA LYS 46 - QD1 LEU 111 far 0 57 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 5020 from cnoeabs.peaks (1.39, 0.80, 24.39 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 111 + QD1 LEU 111 OK 100 100 100 100 2.5-3.2 3.1=100 HB VAL 110 + QD1 LEU 111 OK 38 100 45 84 3.7-5.3 5877/1342=37...(5) HB2 LEU 27 - QD1 LEU 111 far 0 99 0 - 9.1-10.8 QG2 THR 121 - QD1 LEU 111 far 0 95 0 - 9.2-11.0 QB ALA 122 - QD1 LEU 111 far 0 76 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 5021 from cnoeabs.peaks (1.21, 0.80, 24.39 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LEU 111 + QD1 LEU 111 OK 99 100 100 99 2.4-3.2 3.1=86, 3.0/5019=42...(12) QG2 VAL 18 - QD1 LEU 111 far 0 99 0 - 4.4-5.3 Violated in 3 structures by 0.02 A. Peak 5022 from cnoeabs.peaks (0.75, 0.80, 24.39 ppm; 2.40 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 111 + QD1 LEU 111 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 111 + QD1 LEU 111 OK 87 87 100 100 1.9-2.1 2.1=100 QD1 LEU 114 + QD1 LEU 111 OK 27 65 100 42 2.4-3.2 3.1/7909=10, 4412=9...(10) QD2 LEU 93 - QD1 LEU 111 far 0 100 0 - 8.6-10.1 QD1 LEU 91 - QD1 LEU 111 far 0 99 0 - 9.0-10.2 QD1 LEU 84 - QD1 LEU 111 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 5023 from cnoeabs.peaks (0.80, 0.80, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 111 + QD1 LEU 111 OK 100 100 - 100 Peak 5024 from cnoeabs.peaks (0.73, 0.80, 24.39 ppm; 2.62 A): 3 out of 7 assignments used, quality = 1.00: * QD2 LEU 111 + QD1 LEU 111 OK 100 100 100 100 1.9-2.1 2.1=100 HG LEU 111 + QD1 LEU 111 OK 87 87 100 100 2.1-2.1 2.1=100 QD1 LEU 114 + QD1 LEU 111 OK 60 98 100 61 2.4-3.2 6336/8166=15...(11) QD2 LEU 54 - QD1 LEU 111 far 0 68 0 - 5.9-6.6 QD2 LEU 93 - QD1 LEU 111 far 0 78 0 - 8.6-10.1 QD1 LEU 91 - QD1 LEU 111 far 0 97 0 - 9.0-10.2 QD1 LEU 84 - QD1 LEU 111 far 0 92 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 5025 from cnoeabs.peaks (7.70, 0.73, 24.77 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 111 + QD2 LEU 111 OK 100 100 100 100 3.6-4.3 4.7=79, 1342/2.1=78...(14) H LEU 111 + HG LEU 111 OK 76 76 100 100 4.4-4.6 1340/3.0=79, 1342/2.1=78...(14) H SER 90 - QD2 LEU 93 far 5 51 10 - 5.1-5.5 H THR 121 - QD2 LEU 93 far 0 72 0 - 5.7-7.1 H LEU 58 - QD2 LEU 93 far 0 51 0 - 8.4-9.9 H LEU 111 - QD2 LEU 93 far 0 77 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 5026 from cnoeabs.peaks (3.61, 0.73, 24.77 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 111 + QD2 LEU 111 OK 100 100 100 100 2.7-3.8 5019/2.1=71, 4.0=64...(21) HA LEU 111 + HG LEU 111 OK 76 76 100 100 2.7-3.7 5019/2.1=71, 4.3=55...(24) HA VAL 115 - HG LEU 111 far 0 71 0 - 5.3-7.3 HA VAL 115 - QD2 LEU 111 far 0 97 0 - 6.3-7.4 HA2 GLY 39 - QD2 LEU 111 far 0 100 0 - 6.8-8.1 HA VAL 115 - QD2 LEU 93 far 0 72 0 - 7.7-8.7 HA LEU 111 - QD2 LEU 93 far 0 77 0 - 9.5-10.1 HA ILE 80 - QD2 LEU 93 far 0 39 0 - 9.7-10.1 HA2 GLY 39 - HG LEU 111 far 0 75 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5027 from cnoeabs.peaks (1.39, 0.73, 24.77 ppm; 3.34 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 111 + QD2 LEU 111 OK 100 100 100 100 2.2-3.1 3.1=100 HB2 LEU 111 + HG LEU 111 OK 76 76 100 100 2.3-3.0 3.0=100 HB3 LEU 93 + QD2 LEU 93 OK 75 75 100 100 1.9-2.3 3.1=100 QG2 THR 121 - QD2 LEU 93 far 0 68 0 - 4.6-5.8 HB VAL 110 - QD2 LEU 111 far 0 100 0 - 4.6-5.9 HG LEU 59 - QD2 LEU 93 far 0 70 0 - 6.1-7.5 HB VAL 110 - HG LEU 111 far 0 75 0 - 6.2-6.9 QB ALA 122 - QD2 LEU 93 far 0 51 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 5028 from cnoeabs.peaks (1.21, 0.73, 24.77 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 111 + QD2 LEU 111 OK 100 100 100 100 2.0-2.5 3.1=96, 6201/7907=27...(16) HB3 LEU 111 + HG LEU 111 OK 76 76 100 100 2.3-3.0 3.0=100 QG2 VAL 18 - QD2 LEU 111 far 0 99 0 - 5.0-6.4 QG2 VAL 18 - HG LEU 111 far 0 72 0 - 6.3-7.8 HG13 ILE 124 - QD2 LEU 93 far 0 45 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 5029 from cnoeabs.peaks (0.75, 0.73, 24.77 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: QD2 LEU 111 + QD2 LEU 111 OK 87 87 - 100 QD2 LEU 93 + QD2 LEU 93 OK 77 77 - 100 HG LEU 111 + HG LEU 111 OK 76 76 - 100 Reference assignment not found: HG LEU 111 - QD2 LEU 111 Peak 5030 from cnoeabs.peaks (0.80, 0.73, 24.77 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 111 + QD2 LEU 111 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 111 + HG LEU 111 OK 76 76 100 100 2.1-2.1 2.1=100 QD2 LEU 91 - QD2 LEU 93 far 0 59 0 - 3.6-3.8 HB2 ASN 118 - QD2 LEU 93 far 0 47 0 - 7.0-9.1 QD1 LEU 111 - QD2 LEU 93 far 0 77 0 - 8.6-10.1 HB2 ASN 118 - HG LEU 111 far 0 46 0 - 8.7-11.7 HB2 ASN 118 - QD2 LEU 111 far 0 71 0 - 9.1-10.6 QD1 ILE 22 - QD2 LEU 111 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 5031 from cnoeabs.peaks (0.73, 0.73, 24.77 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD2 LEU 111 + QD2 LEU 111 OK 100 100 - 100 HG LEU 111 + HG LEU 111 OK 59 59 - 100 QD2 LEU 93 + QD2 LEU 93 OK 53 53 - 100 Peak 5032 from cnoeabs.peaks (8.03, 4.06, 61.58 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: * H SER 112 + HA SER 112 OK 100 100 100 100 2.7-2.8 3.0=100 H THR 116 + HA SER 112 OK 86 92 100 94 3.3-4.0 1776=43, 589/6227=42...(6) Violated in 0 structures by 0.00 A. Peak 5033 from cnoeabs.peaks (4.06, 4.06, 61.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 112 + HA SER 112 OK 100 100 - 100 Peak 5034 from cnoeabs.peaks (3.89, 4.06, 61.58 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HB2 SER 112 + HA SER 112 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 SER 112 + HA SER 112 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 SER 13 - HA SER 112 far 0 78 0 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 5035 from cnoeabs.peaks (3.89, 4.06, 61.58 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 112 + HA SER 112 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 SER 112 + HA SER 112 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 13 - HA SER 112 far 0 83 0 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 5036 from cnoeabs.peaks (8.03, 3.89, 62.40 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: H SER 112 + HB3 SER 112 OK 95 100 100 95 2.1-3.6 3.9=55, 572/574=48...(11) * H SER 112 + HB2 SER 112 OK 93 100 100 93 2.4-3.6 3.9=55, 1347/1.8=40...(11) H THR 116 - HB3 SER 112 far 0 92 0 - 4.5-6.2 H THR 116 - HB2 SER 112 far 0 92 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 5037 from cnoeabs.peaks (4.06, 3.89, 62.40 ppm; 2.85 A): 3 out of 4 assignments used, quality = 1.00: HA SER 112 + HB3 SER 112 OK 95 100 100 95 2.4-3.0 3.0=84, 3.6/574=32...(9) * HA SER 112 + HB2 SER 112 OK 95 100 100 95 2.2-3.0 3.0=84, 3.0/1346=22...(10) HA LYS 109 + HB3 SER 112 OK 57 99 85 68 2.9-5.2 6208=47, 6210/574=22...(4) HA LYS 109 - HB2 SER 112 far 15 99 15 - 3.0-5.2 Violated in 0 structures by 0.00 A. Peak 5038 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 Peak 5039 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 Reference assignment not found: HB3 SER 112 - HB2 SER 112 Peak 5040 from cnoeabs.peaks (8.03, 3.89, 62.40 ppm; 3.21 A): 2 out of 4 assignments used, quality = 1.00: * H SER 112 + HB3 SER 112 OK 95 100 100 95 2.1-3.6 3.9=55, 572/575=48...(11) H SER 112 + HB2 SER 112 OK 93 100 100 93 2.4-3.6 3.9=55, 1347/1.8=40...(11) H THR 116 - HB3 SER 112 far 0 92 0 - 4.5-6.2 H THR 116 - HB2 SER 112 far 0 92 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 5041 from cnoeabs.peaks (4.06, 3.89, 62.40 ppm; 2.85 A): 3 out of 4 assignments used, quality = 1.00: * HA SER 112 + HB3 SER 112 OK 95 100 100 95 2.4-3.0 3.0=84, 3.6/575=32...(9) HA SER 112 + HB2 SER 112 OK 95 100 100 95 2.2-3.0 3.0=84, 3.0/1347=22...(10) HA LYS 109 + HB3 SER 112 OK 57 99 85 68 2.9-5.2 6208=47, 6210/575=22...(4) HA LYS 109 - HB2 SER 112 far 15 99 15 - 3.0-5.2 Violated in 0 structures by 0.00 A. Peak 5042 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 Reference assignment not found: HB2 SER 112 - HB3 SER 112 Peak 5043 from cnoeabs.peaks (3.89, 3.89, 62.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 112 + HB3 SER 112 OK 100 100 - 100 HB2 SER 112 + HB2 SER 112 OK 100 100 - 100 Peak 5044 from cnoeabs.peaks (7.58, 4.44, 62.45 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H SER 113 + HA SER 113 OK 100 100 100 100 2.8-2.9 3.0=100 H LYS 119 - HA THR 121 far 0 34 0 - 6.7-7.0 H LYS 119 - HA SER 113 far 0 87 0 - 7.8-8.5 HE3 TRP 20 - HA SER 113 far 0 60 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 5045 from cnoeabs.peaks (4.44, 4.44, 62.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA SER 113 + HA SER 113 OK 100 100 - 100 HA THR 121 + HA THR 121 OK 21 21 - 100 Peak 5046 from cnoeabs.peaks (4.15, 4.44, 62.45 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 113 + HA SER 113 OK 100 100 100 100 2.6-3.0 3.0=100 HA ILE 124 - HA THR 121 poor 8 40 20 - 4.6-5.1 HA ASN 108 - HA SER 113 far 0 97 0 - 8.8-9.5 HA PHE 83 - HA SER 113 far 0 100 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 5047 from cnoeabs.peaks (4.30, 4.44, 62.45 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 113 + HA SER 113 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 114 + HA SER 113 OK 77 100 80 96 4.7-4.8 1773/1775=43...(12) HA ALA 122 - HA THR 121 far 0 22 0 - 4.8-4.9 HA GLU 94 - HA SER 113 far 0 63 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 5048 from cnoeabs.peaks (7.58, 4.15, 63.31 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * H SER 113 + HB2 SER 113 OK 100 100 100 100 2.1-3.0 1350=100, 1351/1.8=85...(12) HE3 TRP 20 - HB2 SER 113 far 0 60 0 - 8.7-10.4 H LYS 119 - HB2 SER 113 far 0 87 0 - 9.5-10.8 H CYS 52 - HB2 SER 113 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 5049 from cnoeabs.peaks (4.44, 4.15, 63.31 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + HB2 SER 113 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5050 from cnoeabs.peaks (4.15, 4.15, 63.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 113 + HB2 SER 113 OK 100 100 - 100 Peak 5051 from cnoeabs.peaks (4.30, 4.15, 63.31 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 113 + HB2 SER 113 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 114 - HB2 SER 113 far 0 100 0 - 3.9-5.5 HA GLU 94 - HB2 SER 113 far 0 63 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 5052 from cnoeabs.peaks (7.58, 4.30, 63.31 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + HB3 SER 113 OK 100 100 100 100 2.2-3.2 1351=100, 1350/1.8=85...(10) HE3 TRP 20 - HB3 SER 113 far 0 60 0 - 8.7-10.5 H LYS 119 - HB3 SER 113 far 0 87 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5053 from cnoeabs.peaks (4.44, 4.30, 63.31 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 113 + HB3 SER 113 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5054 from cnoeabs.peaks (4.15, 4.30, 63.31 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 113 + HB3 SER 113 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 83 - HB3 SER 113 far 0 100 0 - 7.5-10.0 HA ASN 108 - HB3 SER 113 far 0 97 0 - 7.6-9.2 HA ALA 98 - HB3 SER 113 far 0 90 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 5055 from cnoeabs.peaks (4.30, 4.30, 63.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 113 + HB3 SER 113 OK 100 100 - 100 Peak 5056 from cnoeabs.peaks (7.97, 4.29, 57.63 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HA LEU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 17 - HA LEU 114 far 0 78 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 5057 from cnoeabs.peaks (4.29, 4.29, 57.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 114 + HA LEU 114 OK 100 100 - 100 Peak 5058 from cnoeabs.peaks (2.08, 4.29, 57.63 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 114 + HA LEU 114 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 21 - HA LEU 114 far 0 100 0 - 6.4-7.1 HB2 ARG 57 - HA LEU 114 far 0 97 0 - 9.0-10.6 HB2 GLN 16 - HA LEU 114 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 5059 from cnoeabs.peaks (1.50, 4.29, 57.63 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 114 + HA LEU 114 OK 100 100 100 100 2.3-2.3 3.0=100 HG LEU 93 - HA LEU 114 far 0 99 0 - 8.1-8.5 HG LEU 91 - HA LEU 114 far 0 97 0 - 8.7-9.6 HB3 LEU 58 - HA LEU 114 far 0 95 0 - 9.1-10.4 HB2 LEU 24 - HA LEU 114 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 5060 from cnoeabs.peaks (1.98, 4.29, 57.63 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 114 + HA LEU 114 OK 100 100 100 100 3.5-3.5 4.3=96, 2.1/5061=92...(13) HG LEU 45 - HA LEU 114 far 0 99 0 - 7.3-9.2 HB2 LEU 55 - HA LEU 114 far 0 81 0 - 7.6-8.6 HB2 LEU 41 - HA LEU 114 far 0 100 0 - 7.9-9.8 HB2 GLU 94 - HA LEU 114 far 0 87 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 5061 from cnoeabs.peaks (0.85, 4.29, 57.63 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 114 + HA LEU 114 OK 100 100 100 100 2.1-2.4 5085=80, 1357/3.0=44...(18) QD1 LEU 93 - HA LEU 114 far 0 76 0 - 5.2-5.6 QG1 VAL 115 - HA LEU 114 far 0 78 0 - 6.1-6.1 QD2 LEU 55 - HA LEU 114 far 0 100 0 - 7.2-8.2 QD1 LEU 59 - HA LEU 114 far 0 97 0 - 8.2-11.2 QD2 LEU 126 - HA LEU 114 far 0 83 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 5062 from cnoeabs.peaks (0.72, 4.29, 57.63 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 114 + HA LEU 114 OK 100 100 100 100 3.9-3.9 4.0=100 QD2 LEU 54 + HA LEU 114 OK 85 89 100 96 2.9-3.4 5092=46, 8012/7941=45...(10) QD1 LEU 91 - HA LEU 114 far 0 83 0 - 5.6-6.2 HG LEU 111 - HA LEU 114 far 0 65 0 - 7.2-8.9 QD2 LEU 111 - HA LEU 114 far 0 98 0 - 7.3-8.3 QD1 LEU 84 - HA LEU 114 far 0 73 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 5063 from cnoeabs.peaks (7.97, 2.08, 41.47 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.8-2.8 4.0=100 H THR 17 - HB2 LEU 114 far 0 78 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 5064 from cnoeabs.peaks (4.29, 2.08, 41.47 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 114 + HB2 LEU 114 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 SER 113 - HB2 LEU 114 far 0 100 0 - 5.1-6.8 Violated in 0 structures by 0.00 A. Peak 5065 from cnoeabs.peaks (2.08, 2.08, 41.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 114 + HB2 LEU 114 OK 100 100 - 100 Peak 5066 from cnoeabs.peaks (1.50, 2.08, 41.47 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 114 + HB2 LEU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 24 - HB2 LEU 114 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5067 from cnoeabs.peaks (1.98, 2.08, 41.47 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 41 - HB2 LEU 114 far 0 100 0 - 5.9-7.5 HG LEU 45 - HB2 LEU 114 far 0 99 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 5068 from cnoeabs.peaks (0.85, 2.08, 41.47 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 114 + HB2 LEU 114 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 115 - HB2 LEU 114 far 0 78 0 - 5.1-5.3 QD1 LEU 93 - HB2 LEU 114 far 0 76 0 - 7.0-7.4 QD2 LEU 55 - HB2 LEU 114 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 5069 from cnoeabs.peaks (0.72, 2.08, 41.47 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 114 + HB2 LEU 114 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 54 + HB2 LEU 114 OK 71 89 95 84 3.9-4.6 5076/1.8=32, 5090/3.1=30...(9) HG LEU 111 - HB2 LEU 114 far 3 65 5 - 4.5-6.4 QD2 LEU 111 - HB2 LEU 114 far 0 98 0 - 5.1-6.3 QD1 LEU 91 - HB2 LEU 114 far 0 83 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 5070 from cnoeabs.peaks (7.97, 1.50, 41.47 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HB3 LEU 114 OK 100 100 100 100 3.5-3.6 4.0=100 H THR 17 - HB3 LEU 114 far 0 78 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 5071 from cnoeabs.peaks (4.29, 1.50, 41.47 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.3-2.3 3.0=100 HB3 SER 113 - HB3 LEU 114 far 0 100 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 5072 from cnoeabs.peaks (2.08, 1.50, 41.47 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 114 + HB3 LEU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 21 - HB3 LEU 114 far 0 100 0 - 4.4-5.2 HB2 GLN 16 - HB3 LEU 114 far 0 100 0 - 8.2-10.1 HB3 GLN 16 - HB3 LEU 114 far 0 100 0 - 8.7-10.0 HB2 ARG 57 - HB3 LEU 114 far 0 97 0 - 9.1-10.5 HB2 LEU 101 - HB3 LEU 114 far 0 87 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 5073 from cnoeabs.peaks (1.50, 1.50, 41.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 114 + HB3 LEU 114 OK 100 100 - 100 Peak 5074 from cnoeabs.peaks (1.98, 1.50, 41.47 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 114 + HB3 LEU 114 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 41 - HB3 LEU 114 far 0 100 0 - 6.0-8.0 HG LEU 45 - HB3 LEU 114 far 0 99 0 - 6.3-7.7 HB2 LEU 55 - HB3 LEU 114 far 0 81 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 5075 from cnoeabs.peaks (0.85, 1.50, 41.47 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.3-2.5 3.1=100 QG1 VAL 115 - HB3 LEU 114 far 0 78 0 - 6.2-6.4 QD1 LEU 93 - HB3 LEU 114 far 0 76 0 - 7.1-7.5 QD2 LEU 55 - HB3 LEU 114 far 0 100 0 - 8.6-9.3 QD1 LEU 59 - HB3 LEU 114 far 0 97 0 - 9.7-12.5 QD2 LEU 126 - HB3 LEU 114 far 0 83 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 5076 from cnoeabs.peaks (0.72, 1.50, 41.47 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 114 + HB3 LEU 114 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 54 + HB3 LEU 114 OK 75 89 100 85 2.4-3.1 5094=32, 5069/1.8=29...(9) HG LEU 111 - HB3 LEU 114 far 0 65 0 - 6.2-8.1 QD2 LEU 111 - HB3 LEU 114 far 0 98 0 - 6.3-7.6 QD1 LEU 91 - HB3 LEU 114 far 0 83 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 5077 from cnoeabs.peaks (7.97, 1.98, 26.72 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 114 + HG LEU 114 OK 100 100 100 100 1.9-2.0 1356=100, 1357/2.1=71...(18) H VAL 66 - HG2 PRO 68 far 0 66 0 - 5.7-8.0 H THR 17 - HG LEU 114 far 0 78 0 - 7.8-8.0 H SER 44 - HG LEU 114 far 0 73 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 5078 from cnoeabs.peaks (4.29, 1.98, 26.72 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 114 + HG LEU 114 OK 100 100 100 100 3.5-3.5 4.3=100 HB3 SER 113 + HG LEU 114 OK 99 100 100 99 3.3-5.0 7935=64, 5891/1356=56...(11) HA LYS 65 - HG2 PRO 68 far 0 70 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 5079 from cnoeabs.peaks (2.08, 1.98, 26.72 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 114 + HG LEU 114 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLU 69 - HG2 PRO 68 far 7 67 10 - 4.0-7.2 HG LEU 21 - HG LEU 114 far 0 100 0 - 6.8-7.5 HB3 PRO 70 - HG2 PRO 68 far 0 48 0 - 6.9-9.9 HB2 LEU 101 - HG LEU 114 far 0 87 0 - 7.5-8.3 HB3 GLU 38 - HG LEU 114 far 0 78 0 - 9.1-10.7 HB2 GLN 16 - HG LEU 114 far 0 100 0 - 9.5-11.5 HB3 GLN 16 - HG LEU 114 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5080 from cnoeabs.peaks (1.50, 1.98, 26.72 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 114 + HG LEU 114 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 93 - HG LEU 114 far 0 99 0 - 9.8-10.4 HG2 LYS 109 - HG LEU 114 far 0 83 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 5081 from cnoeabs.peaks (1.98, 1.98, 26.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 114 + HG LEU 114 OK 100 100 - 100 HG2 PRO 68 + HG2 PRO 68 OK 71 71 - 100 Peak 5082 from cnoeabs.peaks (0.85, 1.98, 26.72 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 114 + HG LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 115 - HG LEU 114 far 0 78 0 - 6.6-6.7 QD1 LEU 93 - HG LEU 114 far 0 76 0 - 6.7-7.2 HG13 ILE 80 - HG LEU 114 far 0 89 0 - 9.1-12.2 QD2 LEU 55 - HG LEU 114 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 5083 from cnoeabs.peaks (0.72, 1.98, 26.72 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 114 + HG LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 66 - HG2 PRO 68 poor 13 37 35 - 3.3-5.2 QD2 LEU 54 - HG LEU 114 far 9 89 10 - 4.2-4.8 QD2 LEU 111 - HG LEU 114 far 0 98 0 - 4.8-6.1 HG LEU 111 - HG LEU 114 far 0 65 0 - 4.8-6.4 QD1 LEU 91 - HG LEU 114 far 0 83 0 - 8.1-8.9 QD1 LEU 84 - HG LEU 114 far 0 73 0 - 8.9-10.0 HG3 GLU 75 - HG2 PRO 68 far 0 50 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 5084 from cnoeabs.peaks (7.97, 0.85, 22.18 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.3-2.7 1357=100, 1356/2.1=83...(15) H THR 17 - QD2 LEU 114 far 0 78 0 - 7.7-8.0 H SER 44 - QD2 LEU 114 far 0 73 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 5085 from cnoeabs.peaks (4.29, 0.85, 22.18 ppm; 2.93 A): 2 out of 3 assignments used, quality = 0.99: * HA LEU 114 + QD2 LEU 114 OK 99 100 100 99 2.1-2.4 5061=78, 3.0/1357=37...(18) HB3 SER 113 + QD2 LEU 114 OK 25 100 30 82 2.2-4.2 1351/7957=26...(12) HA GLU 94 - QD2 LEU 114 far 0 73 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5086 from cnoeabs.peaks (2.08, 0.85, 22.18 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 114 + QD2 LEU 114 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 21 - QD2 LEU 114 far 0 100 0 - 5.1-5.7 HB2 LEU 101 - QD2 LEU 114 far 0 87 0 - 6.1-6.6 HB2 ARG 57 - QD2 LEU 114 far 0 97 0 - 8.1-9.4 HB3 GLU 38 - QD2 LEU 114 far 0 78 0 - 9.1-10.5 HB2 GLN 16 - QD2 LEU 114 far 0 100 0 - 9.2-10.8 HB3 GLN 16 - QD2 LEU 114 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 5087 from cnoeabs.peaks (1.50, 0.85, 22.18 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.3-2.5 3.1=100 HG LEU 93 - QD2 LEU 114 far 0 99 0 - 7.7-8.1 HB2 LEU 24 - QD2 LEU 114 far 0 99 0 - 8.3-8.9 HG LEU 91 - QD2 LEU 114 far 0 97 0 - 8.6-9.4 HB3 LEU 58 - QD2 LEU 114 far 0 95 0 - 9.0-10.2 HG2 LYS 109 - QD2 LEU 114 far 0 83 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 5088 from cnoeabs.peaks (1.98, 0.85, 22.18 ppm; 3.03 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 114 + QD2 LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 - QD2 LEU 114 far 15 99 15 - 3.4-5.2 HB2 LEU 41 - QD2 LEU 114 far 0 100 0 - 4.9-6.7 HB2 LEU 55 - QD2 LEU 114 far 0 81 0 - 6.3-6.9 HB2 GLU 94 - QD2 LEU 114 far 0 87 0 - 8.6-10.2 HB2 LYS 46 - QD2 LEU 114 far 0 87 0 - 9.0-10.1 HB3 GLU 94 - QD2 LEU 114 far 0 68 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 5089 from cnoeabs.peaks (0.85, 0.85, 22.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 114 + QD2 LEU 114 OK 100 100 - 100 Peak 5090 from cnoeabs.peaks (0.72, 0.85, 22.18 ppm; 2.60 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 114 + QD2 LEU 114 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 54 + QD2 LEU 114 OK 72 89 100 82 2.0-2.6 5096=33, 8012/7960=21...(14) QD2 LEU 111 - QD2 LEU 114 far 0 98 0 - 5.6-6.8 QD1 LEU 91 - QD2 LEU 114 far 0 83 0 - 6.0-6.6 HG LEU 111 - QD2 LEU 114 far 0 65 0 - 6.0-7.4 QD1 LEU 84 - QD2 LEU 114 far 0 73 0 - 6.4-7.5 QG1 VAL 66 - QD2 LEU 114 far 0 63 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 5091 from cnoeabs.peaks (7.97, 0.72, 26.03 ppm; 4.01 A): 2 out of 13 assignments used, quality = 1.00: * H LEU 114 + QD1 LEU 114 OK 100 100 100 100 3.6-3.6 1358=100, 1356/2.1=88...(16) H ARG 92 + QD1 LEU 91 OK 49 50 100 98 4.4-4.7 5792/2.1=65, 5.0=52...(10) H LEU 114 - QD2 LEU 54 poor 18 89 20 - 4.7-5.3 H ALA 89 - QD1 LEU 91 far 0 45 0 - 5.1-6.1 HE ARG 85 - QD1 LEU 84 far 0 61 0 - 5.3-9.2 H THR 17 - QD1 LEU 114 far 0 78 0 - 5.5-5.8 H SER 44 - QD1 LEU 114 far 0 73 0 - 6.5-7.3 H LEU 114 - QD1 LEU 91 far 0 54 0 - 6.9-7.8 H THR 17 - QD2 LEU 54 far 0 63 0 - 7.4-8.0 H SER 44 - QD2 LEU 54 far 0 59 0 - 8.5-9.4 H ALA 89 - QD1 LEU 84 far 0 55 0 - 8.6-9.3 H LEU 114 - QD1 LEU 84 far 0 66 0 - 8.7-9.7 H ARG 92 - QD1 LEU 84 far 0 61 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 5092 from cnoeabs.peaks (4.29, 0.72, 26.03 ppm; 4.02 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 114 + QD1 LEU 114 OK 100 100 100 100 3.9-3.9 4.0=100 HA LEU 114 + QD2 LEU 54 OK 86 89 100 96 2.9-3.4 7941/8012=49, 5062=45...(10) HB3 SER 113 - QD1 LEU 114 far 10 100 10 - 4.6-6.1 HB3 SER 113 - QD2 LEU 54 far 4 88 5 - 4.7-7.2 HA LEU 114 - QD1 LEU 91 far 0 54 0 - 5.6-6.2 HB3 SER 113 - QD1 LEU 84 far 0 65 0 - 6.0-7.2 HB3 SER 113 - QD1 LEU 91 far 0 53 0 - 6.4-8.0 HA GLU 94 - QD1 LEU 84 far 0 41 0 - 7.5-8.1 HA GLU 94 - QD1 LEU 91 far 0 33 0 - 7.6-7.8 HA ALA 122 - QD1 LEU 91 far 0 33 0 - 8.2-9.0 HB2 SER 78 - QD1 LEU 84 far 0 64 0 - 8.3-9.2 HA LEU 114 - QD1 LEU 84 far 0 66 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 5093 from cnoeabs.peaks (2.08, 0.72, 26.03 ppm; 3.47 A): 4 out of 21 assignments used, quality = 1.00: * HB2 LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.3-2.5 3.1=100 HG LEU 21 + QD2 LEU 54 OK 70 89 100 79 3.4-3.9 2125/2.1=26, 2.1/3217=22...(11) HB2 LEU 114 + QD2 LEU 54 OK 60 89 80 85 3.9-4.6 5069=36, 1.8/5076=30...(9) HG LEU 21 + QD1 LEU 114 OK 46 100 85 54 3.8-4.5 ~6411=34, 6407/6336=23 HB3 ARG 81 - QD1 LEU 84 poor 9 31 30 - 3.3-5.4 HB2 ARG 57 - QD2 LEU 54 far 0 83 0 - 5.6-6.6 HB2 LEU 101 - QD1 LEU 84 far 0 51 0 - 5.8-7.0 HB2 LEU 101 - QD1 LEU 114 far 0 87 0 - 6.4-7.1 HB3 GLU 38 - QD1 LEU 114 far 0 78 0 - 7.0-8.5 HB2 GLN 16 - QD1 LEU 114 far 0 100 0 - 7.3-9.0 HB2 ARG 57 - QD1 LEU 91 far 0 50 0 - 7.6-9.0 HB3 GLN 16 - QD1 LEU 114 far 0 100 0 - 7.7-8.9 HB2 LEU 114 - QD1 LEU 91 far 0 54 0 - 7.9-8.5 HB2 LEU 101 - QD2 LEU 54 far 0 71 0 - 8.4-9.4 HB2 GLN 16 - QD2 LEU 54 far 0 88 0 - 8.6-10.1 HB2 GLU 15 - QD1 LEU 114 far 0 100 0 - 8.8-9.2 HB2 ARG 57 - QD1 LEU 114 far 0 97 0 - 9.1-10.3 HB3 GLN 16 - QD2 LEU 54 far 0 88 0 - 9.1-10.6 HB ILE 63 - QD2 LEU 54 far 0 71 0 - 9.5-11.0 HG2 GLU 64 - QD1 LEU 84 far 0 61 0 - 9.6-14.4 HB ILE 63 - QD1 LEU 91 far 0 41 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 5094 from cnoeabs.peaks (1.50, 0.72, 26.03 ppm; 3.25 A): 3 out of 18 assignments used, quality = 1.00: * HB3 LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.2-2.4 3.1=100 HB3 LEU 114 + QD2 LEU 54 OK 71 89 100 80 2.4-3.1 5076=32, 3.1/5090=25...(9) HG LEU 91 + QD1 LEU 91 OK 49 49 100 100 2.1-2.1 2.1=100 HG LEU 93 - QD1 LEU 91 far 0 51 0 - 4.2-4.5 HG2 ARG 85 - QD1 LEU 84 far 0 65 0 - 4.4-7.7 HB3 LEU 58 - QD1 LEU 91 far 0 47 0 - 5.0-6.3 HB2 LEU 24 - QD2 LEU 54 far 0 87 0 - 5.4-6.0 HG3 ARG 92 - QD1 LEU 91 far 0 51 0 - 7.3-8.5 HG2 ARG 92 - QD1 LEU 91 far 0 50 0 - 7.3-8.4 HB3 LEU 58 - QD2 LEU 54 far 0 80 0 - 7.4-8.2 HB3 LEU 114 - QD1 LEU 91 far 0 54 0 - 7.4-7.9 HG LEU 93 - QD1 LEU 84 far 0 62 0 - 7.6-8.2 HB2 LEU 24 - QD1 LEU 114 far 0 99 0 - 7.9-8.6 HG LEU 91 - QD2 LEU 54 far 0 82 0 - 8.2-8.8 HG2 LYS 109 - QD1 LEU 84 far 0 47 0 - 8.3-9.4 HG LEU 93 - QD2 LEU 54 far 0 85 0 - 8.8-9.4 HG2 LYS 109 - QD1 LEU 114 far 0 83 0 - 9.5-10.3 HG2 ARG 85 - QD1 LEU 91 far 0 54 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 5095 from cnoeabs.peaks (1.98, 0.72, 26.03 ppm; 3.28 A): 2 out of 21 assignments used, quality = 1.00: * HG LEU 114 + QD1 LEU 114 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + QD1 LEU 114 OK 30 99 95 32 3.2-4.4 7877/7875=17...(6) HB2 LEU 41 - QD1 LEU 114 poor 20 100 70 28 2.8-4.4 4773/4779=13...(4) HG LEU 114 - QD2 LEU 54 far 4 89 5 - 4.2-4.8 HG LEU 45 - QD2 LEU 54 far 0 85 0 - 4.3-6.1 HB2 LEU 55 - QD2 LEU 54 far 0 65 0 - 4.9-5.2 HB2 LEU 55 - QD1 LEU 91 far 0 37 0 - 5.7-6.7 HB2 LEU 41 - QD2 LEU 54 far 0 88 0 - 6.1-8.0 HB ILE 124 - QD1 LEU 91 far 0 54 0 - 7.1-8.7 HB2 GLU 94 - QD1 LEU 84 far 0 51 0 - 7.4-8.2 HB3 GLU 94 - QD1 LEU 91 far 0 30 0 - 7.6-8.1 HB2 GLU 94 - QD1 LEU 91 far 0 41 0 - 8.0-8.9 HG LEU 114 - QD1 LEU 91 far 0 54 0 - 8.1-8.9 HB2 LEU 55 - QD1 LEU 114 far 0 81 0 - 8.3-9.0 HB2 LEU 55 - QD1 LEU 84 far 0 46 0 - 8.3-9.5 HB2 LYS 46 - QD1 LEU 114 far 0 87 0 - 8.6-9.6 HB3 GLU 94 - QD1 LEU 84 far 0 37 0 - 8.7-9.4 HG LEU 45 - QD1 LEU 84 far 0 62 0 - 8.7-11.0 HG LEU 114 - QD1 LEU 84 far 0 66 0 - 8.9-10.0 HB3 GLN 103 - QD1 LEU 84 far 0 65 0 - 10.0-11.4 HG2 PRO 60 - QD1 LEU 91 far 0 47 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 5096 from cnoeabs.peaks (0.85, 0.72, 26.03 ppm; 2.71 A): 3 out of 27 assignments used, quality = 1.00: * QD2 LEU 114 + QD1 LEU 114 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 114 + QD2 LEU 54 OK 77 89 100 87 2.0-2.6 5090=42, 7960/8012=25...(14) QD1 LEU 93 + QD1 LEU 91 OK 23 34 90 76 2.6-3.7 4510=14, ~7604=13...(23) QD1 LEU 59 - QD1 LEU 91 lone 6 50 70 18 2.7-5.3 7533/7535=4, 7575/7576=4...(8) QD2 LEU 55 - QD1 LEU 91 far 0 53 0 - 3.7-5.3 HG13 ILE 80 - QD1 LEU 84 far 0 52 0 - 5.1-6.3 QD2 LEU 55 - QD2 LEU 54 far 0 88 0 - 5.5-5.9 QD2 LEU 114 - QD1 LEU 91 far 0 54 0 - 6.0-6.6 QG1 VAL 115 - QD1 LEU 114 far 0 78 0 - 6.1-6.4 QD2 LEU 55 - QD1 LEU 84 far 0 65 0 - 6.2-7.1 QD1 LEU 93 - QD2 LEU 54 far 0 61 0 - 6.3-6.9 QD2 LEU 126 - QD1 LEU 91 far 0 38 0 - 6.3-8.5 QD1 LEU 93 - QD1 LEU 84 far 0 42 0 - 6.4-7.7 QD2 LEU 114 - QD1 LEU 84 far 0 66 0 - 6.4-7.5 QD1 LEU 59 - QD2 LEU 54 far 0 83 0 - 6.8-9.2 QG1 VAL 115 - QD2 LEU 54 far 0 63 0 - 7.0-7.5 QD1 LEU 93 - QD1 LEU 114 far 0 76 0 - 7.1-7.5 QG1 VAL 115 - QD1 LEU 91 far 0 36 0 - 7.3-7.7 HG13 ILE 80 - QD1 LEU 114 far 0 89 0 - 7.4-10.1 HG13 ILE 80 - QD2 LEU 54 far 0 73 0 - 7.5-9.9 QD2 LEU 126 - QD2 LEU 54 far 0 68 0 - 7.7-10.8 QD2 LEU 55 - QD1 LEU 114 far 0 100 0 - 8.1-8.7 HG13 ILE 22 - QD2 LEU 54 far 0 78 0 - 8.6-9.1 HG13 ILE 22 - QD1 LEU 114 far 0 93 0 - 8.8-9.2 QD1 LEU 59 - QD1 LEU 84 far 0 61 0 - 9.2-12.3 QD1 LEU 59 - QD1 LEU 114 far 0 97 0 - 9.7-12.2 QD2 LEU 126 - QD1 LEU 114 far 0 83 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 5097 from cnoeabs.peaks (0.72, 0.72, 26.03 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 114 + QD1 LEU 114 OK 100 100 - 100 QD2 LEU 54 + QD2 LEU 54 OK 73 73 - 100 QD1 LEU 84 + QD1 LEU 84 OK 41 41 - 100 QD1 LEU 91 + QD1 LEU 91 OK 38 38 - 100 Peak 5098 from cnoeabs.peaks (8.37, 3.62, 65.99 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA VAL 115 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5099 from cnoeabs.peaks (3.62, 3.62, 65.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 115 + HA VAL 115 OK 100 100 - 100 Peak 5100 from cnoeabs.peaks (2.14, 3.62, 65.99 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + HA VAL 115 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5101 from cnoeabs.peaks (0.83, 3.62, 65.99 ppm; 3.08 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 115 + HA VAL 115 OK 100 100 100 100 2.2-2.4 3.2=89, 2.1/5102=61...(13) HB2 ASN 118 + HA VAL 115 OK 23 99 30 78 3.5-4.6 1.8/6246=41...(4) QD2 LEU 114 - HA VAL 115 far 0 78 0 - 5.9-6.0 QD1 LEU 93 - HA VAL 115 far 0 100 0 - 6.6-7.2 QD2 LEU 91 - HA VAL 115 far 0 93 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 5102 from cnoeabs.peaks (0.92, 3.62, 65.99 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 115 + HA VAL 115 OK 100 100 100 100 2.4-2.5 3.2=96, 2.1/5101=53...(14) QD1 LEU 41 - HA VAL 115 far 0 99 0 - 6.5-7.6 QD1 LEU 117 - HA VAL 115 far 0 92 0 - 7.0-7.4 QD1 LEU 126 - HA VAL 115 far 0 90 0 - 8.2-10.5 QD1 LEU 55 - HA VAL 115 far 0 97 0 - 9.5-10.8 QD2 LEU 27 - HA VAL 115 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5103 from cnoeabs.peaks (8.37, 2.14, 31.33 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HB VAL 115 OK 100 100 100 100 2.7-2.8 1361=100, 5113/2.1=76...(10) Violated in 0 structures by 0.00 A. Peak 5104 from cnoeabs.peaks (3.62, 2.14, 31.33 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + HB VAL 115 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 111 - HB VAL 115 far 0 97 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 5105 from cnoeabs.peaks (2.14, 2.14, 31.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + HB VAL 115 OK 100 100 - 100 Peak 5106 from cnoeabs.peaks (0.83, 2.14, 31.33 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 115 + HB VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HB VAL 115 far 0 100 0 - 5.5-6.2 HB2 ASN 118 - HB VAL 115 far 0 99 0 - 6.1-7.2 QD2 LEU 114 - HB VAL 115 far 0 78 0 - 6.5-6.6 QD2 LEU 91 - HB VAL 115 far 0 93 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 5107 from cnoeabs.peaks (0.92, 2.14, 31.33 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 115 + HB VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 41 - HB VAL 115 far 0 99 0 - 7.4-8.4 QD1 LEU 117 - HB VAL 115 far 0 92 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 5108 from cnoeabs.peaks (8.37, 0.83, 20.91 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + QG1 VAL 115 OK 100 100 100 100 3.7-3.8 5113/2.1=88, 4.0=86...(10) Violated in 0 structures by 0.00 A. Peak 5109 from cnoeabs.peaks (3.62, 0.83, 20.91 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + QG1 VAL 115 OK 100 100 100 100 2.2-2.4 3.2=100 HA LEU 111 - QG1 VAL 115 far 0 97 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 5110 from cnoeabs.peaks (2.14, 0.83, 20.91 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 115 + QG1 VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 15 - QG1 VAL 115 far 0 100 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 5111 from cnoeabs.peaks (0.83, 0.83, 20.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 115 + QG1 VAL 115 OK 100 100 - 100 Peak 5112 from cnoeabs.peaks (0.92, 0.83, 20.91 ppm; 2.54 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 115 + QG1 VAL 115 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 41 - QG1 VAL 115 far 0 99 0 - 6.4-7.2 QD1 LEU 117 - QG1 VAL 115 far 0 92 0 - 7.3-7.6 QD1 LEU 126 - QG1 VAL 115 far 0 90 0 - 7.8-9.6 QD1 LEU 55 - QG1 VAL 115 far 0 97 0 - 9.5-10.6 QD2 LEU 27 - QG1 VAL 115 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 5113 from cnoeabs.peaks (8.37, 0.92, 22.11 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + QG2 VAL 115 OK 100 100 100 100 2.0-2.1 1363=88, 1361/2.1=55...(17) Violated in 0 structures by 0.00 A. Peak 5114 from cnoeabs.peaks (3.62, 0.92, 22.11 ppm; 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 115 + QG2 VAL 115 OK 99 100 100 99 2.4-2.5 5102=81, 5101/2.1=47...(14) HA LEU 111 + QG2 VAL 115 OK 69 97 80 89 3.1-4.1 3.0/7978=35...(12) HA LEU 41 - QG2 VAL 115 far 0 68 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 5115 from cnoeabs.peaks (2.14, 0.92, 22.11 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 115 + QG2 VAL 115 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 15 - QG2 VAL 115 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 5116 from cnoeabs.peaks (0.83, 0.92, 22.11 ppm; 2.46 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 115 + QG2 VAL 115 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 114 - QG2 VAL 115 far 0 78 0 - 5.0-5.1 HB2 ASN 118 - QG2 VAL 115 far 0 99 0 - 5.3-6.2 QD1 LEU 93 - QG2 VAL 115 far 0 100 0 - 5.8-6.4 QD2 LEU 91 - QG2 VAL 115 far 0 93 0 - 9.1-9.8 QD2 LEU 55 - QG2 VAL 115 far 0 87 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 5117 from cnoeabs.peaks (0.92, 0.92, 22.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 115 + QG2 VAL 115 OK 100 100 - 100 Peak 5118 from cnoeabs.peaks (8.02, 3.83, 66.80 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H THR 116 + HA THR 116 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 19 + HA THR 19 OK 94 94 100 100 2.7-2.8 3.0=100 H THR 17 - HA THR 19 far 0 64 0 - 7.2-7.5 H SER 112 - HA THR 116 far 0 92 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 5119 from cnoeabs.peaks (3.83, 3.83, 66.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 116 + HA THR 116 OK 100 100 - 100 HA THR 19 + HA THR 19 OK 85 85 - 100 Peak 5120 from cnoeabs.peaks (4.37, 3.83, 66.80 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 116 + HA THR 116 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 93 - HA THR 116 far 0 97 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 5121 from cnoeabs.peaks (1.27, 3.83, 66.80 ppm; 3.06 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 116 + HA THR 116 OK 100 100 100 100 2.2-2.4 5127=100, 8048/8061=42...(17) QG2 THR 19 + HA THR 19 OK 85 86 100 99 2.3-3.2 2015=90, 830/3.0=37...(11) HG LEU 54 - HA THR 116 far 0 95 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 5122 from cnoeabs.peaks (8.02, 4.37, 67.81 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H THR 116 + HB THR 116 OK 100 100 100 100 2.5-2.8 1366=100, 5126/2.1=62...(8) H SER 112 - HB THR 116 far 0 92 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 5123 from cnoeabs.peaks (3.83, 4.37, 67.81 ppm; 6.20 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 116 + HB THR 116 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 119 - HB THR 116 far 0 100 0 - 7.6-7.8 HA2 GLY 88 - HB THR 116 far 0 83 0 - 8.2-9.4 HA3 GLY 88 - HB THR 116 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 5124 from cnoeabs.peaks (4.37, 4.37, 67.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 116 + HB THR 116 OK 100 100 - 100 Peak 5125 from cnoeabs.peaks (1.27, 4.37, 67.81 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 116 + HB THR 116 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 54 - HB THR 116 far 0 95 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 5126 from cnoeabs.peaks (8.02, 1.27, 22.69 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * H THR 116 + QG2 THR 116 OK 100 100 100 100 3.7-3.8 1367=93, 1366/2.1=79...(7) H SER 112 - QG2 THR 116 far 0 92 0 - 7.3-8.2 Violated in 1 structures by 0.00 A. Peak 5127 from cnoeabs.peaks (3.83, 1.27, 22.69 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.99: * HA THR 116 + QG2 THR 116 OK 99 100 100 99 2.2-2.4 3.2=84, 8061/8048=38...(18) HA LYS 119 - QG2 THR 116 far 0 100 0 - 5.5-5.9 HA2 GLY 88 - QG2 THR 116 far 0 83 0 - 6.6-7.5 HA3 GLY 88 - QG2 THR 116 far 0 90 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 5128 from cnoeabs.peaks (4.37, 1.27, 22.69 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 116 + QG2 THR 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 93 - QG2 THR 116 far 10 97 10 - 3.5-4.8 Violated in 0 structures by 0.00 A. Peak 5129 from cnoeabs.peaks (1.27, 1.27, 22.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 116 + QG2 THR 116 OK 100 100 - 100 Peak 5130 from cnoeabs.peaks (8.66, 3.99, 57.98 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 117 + HA LEU 117 OK 100 100 100 100 2.7-2.8 3.0=100 H VAL 120 + HA LEU 117 OK 97 97 100 99 4.0-4.4 1395/8060=61, 1795=59...(11) H LEU 59 - HA LEU 117 far 0 99 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 5131 from cnoeabs.peaks (3.99, 3.99, 57.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HA LEU 117 OK 100 100 - 100 Peak 5132 from cnoeabs.peaks (1.77, 3.99, 57.98 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + HA LEU 117 OK 100 100 100 100 2.3-2.4 3.0=100 HG LEU 117 + HA LEU 117 OK 97 97 100 100 3.3-3.5 3.6=92, 2.1/5159=76...(22) Violated in 0 structures by 0.00 A. Peak 5133 from cnoeabs.peaks (2.23, 3.99, 57.98 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + HA LEU 117 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 94 - HA LEU 117 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 5134 from cnoeabs.peaks (1.76, 3.99, 57.98 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + HA LEU 117 OK 100 100 100 100 3.3-3.5 3.6=92, 2.1/5159=76...(23) HB2 LEU 117 + HA LEU 117 OK 97 97 100 100 2.3-2.4 3.0=100 HB2 LEU 91 - HA LEU 117 far 0 63 0 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 5135 from cnoeabs.peaks (0.91, 3.99, 57.98 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 117 + HA LEU 117 OK 100 100 100 100 2.1-2.5 5159=100, 1373/3.0=37...(19) QD1 LEU 55 - HA LEU 117 far 0 68 0 - 4.7-6.0 QD2 LEU 59 - HA LEU 117 far 0 65 0 - 5.2-7.4 QD1 ILE 124 - HA LEU 117 far 0 78 0 - 5.9-7.3 QD1 LEU 126 - HA LEU 117 far 0 100 0 - 6.5-8.7 QG2 VAL 115 - HA LEU 117 far 0 92 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 5136 from cnoeabs.peaks (1.13, 3.99, 57.98 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 117 + HA LEU 117 OK 100 100 100 100 3.8-4.0 2.1/5159=72, 3.8=68...(18) QG2 VAL 120 + HA LEU 117 OK 96 96 100 100 1.9-2.6 8060=93, 2.1/6259=46...(20) QG2 THR 62 - HA LEU 117 far 0 68 0 - 8.8-10.0 HB3 LEU 54 - HA LEU 117 far 0 81 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 5137 from cnoeabs.peaks (8.66, 1.77, 41.55 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.5-2.8 4.0=100 H VAL 120 - HB2 LEU 117 far 0 97 0 - 6.2-6.4 H LEU 59 - HB2 LEU 117 far 0 99 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 5138 from cnoeabs.peaks (3.99, 1.77, 41.55 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 5139 from cnoeabs.peaks (1.77, 1.77, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 117 + HB2 LEU 117 OK 100 100 - 100 Peak 5140 from cnoeabs.peaks (2.23, 1.77, 41.55 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + HB2 LEU 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 94 - HB2 LEU 117 far 0 99 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 5141 from cnoeabs.peaks (1.76, 1.77, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HB2 LEU 117 + HB2 LEU 117 OK 97 97 - 100 Reference assignment not found: HG LEU 117 - HB2 LEU 117 Peak 5142 from cnoeabs.peaks (0.91, 1.77, 41.55 ppm; 3.85 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.2-2.5 3.1=100 QD1 LEU 55 - HB2 LEU 117 far 7 68 10 - 4.5-5.5 QD2 LEU 59 - HB2 LEU 117 far 0 65 0 - 6.2-8.4 QG2 VAL 115 - HB2 LEU 117 far 0 92 0 - 6.5-7.2 QD1 ILE 124 - HB2 LEU 117 far 0 78 0 - 7.5-9.0 QD1 LEU 126 - HB2 LEU 117 far 0 100 0 - 7.7-9.8 QD1 LEU 41 - HB2 LEU 117 far 0 76 0 - 9.0-10.5 QD2 LEU 41 - HB2 LEU 117 far 0 83 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 5143 from cnoeabs.peaks (1.13, 1.77, 41.55 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 117 + HB2 LEU 117 OK 100 100 100 100 2.2-2.4 3.1=100 QG2 VAL 120 + HB2 LEU 117 OK 95 96 100 99 3.8-4.5 8060/3.0=65, 2.1/8068=53...(15) HB3 LEU 54 - HB2 LEU 117 far 0 81 0 - 7.7-8.1 QG2 THR 62 - HB2 LEU 117 far 0 68 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 5144 from cnoeabs.peaks (8.66, 2.23, 41.55 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.3-2.5 4.0=100 H VAL 120 - HB3 LEU 117 far 0 97 0 - 6.0-6.3 H LEU 59 - HB3 LEU 117 far 0 99 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 5145 from cnoeabs.peaks (3.99, 2.23, 41.55 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HB3 LEU 117 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5146 from cnoeabs.peaks (1.77, 2.23, 41.55 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 117 + HB3 LEU 117 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 117 + HB3 LEU 117 OK 97 97 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 5147 from cnoeabs.peaks (2.23, 2.23, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 117 + HB3 LEU 117 OK 100 100 - 100 Peak 5148 from cnoeabs.peaks (1.76, 2.23, 41.55 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 117 + HB3 LEU 117 OK 97 97 100 100 1.8-1.8 1.8=100 HB2 LEU 91 - HB3 LEU 117 far 0 63 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 5149 from cnoeabs.peaks (0.91, 2.23, 41.55 ppm; 4.19 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 117 + HB3 LEU 117 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 55 - HB3 LEU 117 far 0 68 0 - 5.5-6.4 QG2 VAL 115 - HB3 LEU 117 far 0 92 0 - 5.6-6.3 QD2 LEU 59 - HB3 LEU 117 far 0 65 0 - 6.8-9.0 QD1 LEU 126 - HB3 LEU 117 far 0 100 0 - 7.0-9.2 QD1 LEU 41 - HB3 LEU 117 far 0 76 0 - 8.0-9.5 QD1 ILE 124 - HB3 LEU 117 far 0 78 0 - 8.0-9.3 QD2 LEU 41 - HB3 LEU 117 far 0 83 0 - 8.3-10.7 QD2 LEU 27 - HB3 LEU 117 far 0 93 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5150 from cnoeabs.peaks (1.13, 2.23, 41.55 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 117 + HB3 LEU 117 OK 100 100 100 100 2.2-2.5 3.1=100 QG2 VAL 120 + HB3 LEU 117 OK 95 96 100 99 4.4-4.8 8060/3.0=69, ~8068=41...(14) HB3 LEU 54 - HB3 LEU 117 far 0 81 0 - 6.9-7.6 QG2 THR 62 - HB3 LEU 117 far 0 68 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 5151 from cnoeabs.peaks (8.66, 1.76, 27.10 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + HG LEU 117 OK 100 100 100 100 4.3-4.5 1373/2.1=83, 1370/3.0=83...(15) H VAL 120 - HG LEU 117 far 0 97 0 - 6.2-6.7 H LEU 59 - HG LEU 117 far 0 99 0 - 6.3-7.5 Violated in 2 structures by 0.00 A. Peak 5152 from cnoeabs.peaks (3.99, 1.76, 27.10 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 117 + HG LEU 117 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5153 from cnoeabs.peaks (1.77, 1.76, 27.10 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG LEU 117 + HG LEU 117 OK 97 97 - 100 HG3 PRO 30 + HG3 PRO 30 OK 64 64 - 100 Reference assignment not found: HB2 LEU 117 - HG LEU 117 Peak 5154 from cnoeabs.peaks (2.23, 1.76, 27.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 117 + HG LEU 117 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 PRO 37 - HG3 PRO 30 far 0 54 0 - 5.6-9.7 HG3 GLU 28 - HG3 PRO 30 far 0 69 0 - 6.1-10.3 HG2 GLU 28 - HG3 PRO 30 far 0 69 0 - 6.6-9.1 HG3 GLU 15 - HG3 PRO 30 far 0 54 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 5155 from cnoeabs.peaks (1.76, 1.76, 27.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 117 + HG LEU 117 OK 100 100 - 100 HG3 PRO 30 + HG3 PRO 30 OK 69 69 - 100 Peak 5156 from cnoeabs.peaks (0.91, 1.76, 27.10 ppm; 3.51 A): 1 out of 13 assignments used, quality = 1.00: * QD1 LEU 117 + HG LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 - HG LEU 117 far 7 68 10 - 4.2-5.2 QD2 LEU 27 - HG3 PRO 30 far 0 60 0 - 4.8-7.5 QD2 LEU 59 - HG LEU 117 far 0 65 0 - 5.1-7.5 QD2 LEU 41 - HG3 PRO 30 far 0 51 0 - 5.4-8.3 QD1 LEU 126 - HG LEU 117 far 0 100 0 - 5.6-7.7 QG2 ILE 22 - HG3 PRO 30 far 0 58 0 - 5.9-6.4 QD1 LEU 27 - HG3 PRO 30 far 0 55 0 - 6.1-8.0 QD1 ILE 124 - HG LEU 117 far 0 78 0 - 6.7-8.0 QD1 LEU 41 - HG3 PRO 30 far 0 45 0 - 7.3-10.5 QG2 VAL 115 - HG LEU 117 far 0 92 0 - 7.3-8.0 QD1 LEU 41 - HG LEU 117 far 0 76 0 - 9.0-10.7 QD2 LEU 41 - HG LEU 117 far 0 83 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 5157 from cnoeabs.peaks (1.13, 1.76, 27.10 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 117 + HG LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 120 + HG LEU 117 OK 93 96 100 97 4.2-4.5 8060/3.6=56...(13) HB3 LEU 54 - HG LEU 117 far 0 81 0 - 6.2-6.9 QG2 THR 62 - HG LEU 117 far 0 68 0 - 8.9-9.9 QG2 VAL 50 - HG3 PRO 30 far 0 69 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 5158 from cnoeabs.peaks (8.66, 0.91, 23.92 ppm; 3.84 A): 3 out of 9 assignments used, quality = 1.00: * H LEU 117 + QD1 LEU 117 OK 100 100 100 100 4.0-4.2 1373=87, 3.0/5159=71...(13) H LEU 59 + QD2 LEU 59 OK 63 64 100 100 2.6-3.7 1056/2.1=75, 1057/2.1=70...(10) H LEU 59 + QD1 LEU 55 OK 48 59 100 81 2.9-3.6 7071/4.0=40, 7081/4.8=33...(9) H LEU 59 - QD1 LEU 117 poor 12 99 45 26 4.2-5.2 7071/3224=11, 271/5909=9...(5) H VAL 120 - QD1 LEU 117 far 0 97 0 - 5.1-5.5 H VAL 120 - QD2 LEU 59 far 0 60 0 - 6.4-8.8 H LEU 117 - QD1 LEU 55 far 0 61 0 - 6.6-7.6 H LEU 117 - QD2 LEU 59 far 0 65 0 - 7.5-9.7 H VAL 120 - QD1 LEU 55 far 0 56 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 5159 from cnoeabs.peaks (3.99, 0.91, 23.92 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 117 + QD1 LEU 117 OK 100 100 100 100 2.1-2.5 5135=96, 3.0/1373=36...(19) HA LEU 117 - QD1 LEU 55 far 0 61 0 - 4.7-6.0 HA LEU 117 - QD2 LEU 59 far 0 65 0 - 5.2-7.4 HA THR 62 - QD1 LEU 55 far 0 59 0 - 5.6-6.5 HA THR 62 - QD2 LEU 59 far 0 63 0 - 6.0-7.9 HA THR 62 - QD1 LEU 117 far 0 99 0 - 9.1-10.0 HA ARG 81 - QD1 LEU 55 far 0 60 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 5160 from cnoeabs.peaks (1.77, 0.91, 23.92 ppm; 2.86 A): 2 out of 22 assignments used, quality = 1.00: HG LEU 117 + QD1 LEU 117 OK 97 97 100 100 2.1-2.1 2.1=100 * HB2 LEU 117 + QD1 LEU 117 OK 96 100 100 96 2.2-2.5 3.1=75, 3.0/5159=41...(12) HB VAL 66 - QG2 VAL 49 far 0 47 0 - 4.0-7.4 HG LEU 117 - QD1 LEU 55 far 0 55 0 - 4.2-5.2 HB2 LEU 117 - QD1 LEU 55 far 0 61 0 - 4.5-5.5 HG LEU 117 - QD2 LEU 59 far 0 59 0 - 5.1-7.5 HB3 GLU 56 - QD1 LEU 55 far 0 45 0 - 5.2-6.3 HB2 GLU 75 - QG2 VAL 49 far 0 79 0 - 6.0-7.2 HG3 PRO 30 - QD1 LEU 27 far 0 57 0 - 6.1-8.0 HB2 LEU 117 - QD2 LEU 59 far 0 65 0 - 6.2-8.4 HB2 LEU 45 - QD1 LEU 27 far 0 45 0 - 6.4-7.3 HB3 LYS 46 - QG2 VAL 49 far 0 55 0 - 6.6-8.6 HB3 GLU 56 - QD1 LEU 117 far 0 85 0 - 6.9-8.3 HB3 GLU 56 - QD2 LEU 59 far 0 49 0 - 7.4-8.2 HG3 ARG 71 - QG2 VAL 49 far 0 65 0 - 7.6-10.1 HB3 LYS 46 - QD1 LEU 27 far 0 41 0 - 7.6-8.8 HB2 PRO 37 - QD1 LEU 27 far 0 54 0 - 7.7-9.2 HB2 LEU 45 - QG2 VAL 49 far 0 59 0 - 8.2-9.3 HG2 GLN 42 - QD1 LEU 27 far 0 53 0 - 8.3-10.3 HB3 GLU 56 - QG2 VAL 49 far 0 61 0 - 8.8-10.0 HB VAL 66 - QD1 LEU 55 far 0 34 0 - 9.0-9.9 HB VAL 66 - QD1 LEU 27 far 0 35 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 5161 from cnoeabs.peaks (2.23, 0.91, 23.92 ppm; 3.27 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 117 + QD1 LEU 117 OK 100 100 100 100 3.2-3.2 3.1=100 HB2 PRO 68 + QG2 VAL 49 OK 54 80 75 90 3.5-5.4 ~6905=31, 3.9/7240=29...(11) HG3 GLU 28 - QD1 LEU 27 far 6 62 10 - 3.7-5.3 HG2 GLU 28 - QD1 LEU 27 far 6 61 10 - 2.1-5.8 HG2 GLU 56 - QD1 LEU 55 far 3 53 5 - 4.1-5.6 HB2 PRO 70 - QG2 VAL 49 far 0 73 0 - 4.4-5.8 HB3 LEU 117 - QD1 LEU 55 far 0 61 0 - 5.5-6.4 HB3 LEU 117 - QD2 LEU 59 far 0 65 0 - 6.8-9.0 HG2 GLU 56 - QD2 LEU 59 far 0 57 0 - 6.8-7.3 HG2 GLU 56 - QD1 LEU 117 far 0 95 0 - 7.1-8.6 HB3 PRO 37 - QD1 LEU 27 far 0 47 0 - 8.0-9.2 HG3 GLU 64 - QD1 LEU 55 far 0 60 0 - 8.1-11.8 HG2 GLU 94 - QD1 LEU 117 far 0 99 0 - 9.1-11.6 HG3 GLU 28 - QG2 VAL 49 far 0 80 0 - 9.4-11.6 HB2 PRO 68 - QD1 LEU 27 far 0 62 0 - 9.8-11.5 HG2 GLU 56 - QG2 VAL 49 far 0 71 0 - 9.9-11.1 HG2 GLU 28 - QG2 VAL 49 far 0 79 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 5162 from cnoeabs.peaks (1.76, 0.91, 23.92 ppm; 2.86 A): 2 out of 26 assignments used, quality = 1.00: * HG LEU 117 + QD1 LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 117 + QD1 LEU 117 OK 93 97 100 96 2.2-2.5 3.1=75, 3.0/5159=41...(12) HB VAL 66 - QG2 VAL 49 far 0 68 0 - 4.0-7.4 HG LEU 117 - QD1 LEU 55 far 0 61 0 - 4.2-5.2 HB2 LEU 91 - QD1 LEU 117 far 0 63 0 - 4.5-4.8 HB2 LEU 117 - QD1 LEU 55 far 0 55 0 - 4.5-5.5 HB2 LEU 91 - QD1 LEU 55 far 0 31 0 - 4.8-6.1 HG LEU 117 - QD2 LEU 59 far 0 65 0 - 5.1-7.5 HB2 LEU 91 - QD2 LEU 59 far 0 34 0 - 5.6-6.9 HB2 ARG 53 - QG2 VAL 49 far 0 57 0 - 6.0-7.7 HB2 GLU 75 - QG2 VAL 49 far 0 71 0 - 6.0-7.2 HG3 PRO 30 - QD1 LEU 27 far 0 62 0 - 6.1-8.0 HB2 LEU 117 - QD2 LEU 59 far 0 59 0 - 6.2-8.4 HB2 LEU 45 - QD1 LEU 27 far 0 58 0 - 6.4-7.3 HG2 ARG 71 - QG2 VAL 49 far 0 61 0 - 6.4-10.2 HB3 LYS 46 - QG2 VAL 49 far 0 73 0 - 6.6-8.6 HB2 ARG 53 - QD1 LEU 27 far 0 43 0 - 6.9-8.4 HG3 ARG 71 - QG2 VAL 49 far 0 78 0 - 7.6-10.1 HB3 LYS 46 - QD1 LEU 27 far 0 56 0 - 7.6-8.8 HB2 PRO 37 - QD1 LEU 27 far 0 38 0 - 7.7-9.2 HB2 LEU 45 - QG2 VAL 49 far 0 75 0 - 8.2-9.3 HB2 ARG 53 - QD1 LEU 55 far 0 42 0 - 8.3-8.7 HG2 GLN 42 - QD1 LEU 27 far 0 61 0 - 8.3-10.3 HB2 ARG 53 - QD1 LEU 117 far 0 81 0 - 8.8-9.6 HB VAL 66 - QD1 LEU 55 far 0 51 0 - 9.0-9.9 HB VAL 66 - QD1 LEU 27 far 0 52 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 5163 from cnoeabs.peaks (0.91, 0.91, 23.92 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * QD1 LEU 117 + QD1 LEU 117 OK 100 100 - 100 QG2 VAL 49 + QG2 VAL 49 OK 73 73 - 100 QD1 LEU 27 + QD1 LEU 27 OK 49 49 - 100 QD2 LEU 59 + QD2 LEU 59 OK 35 35 - 100 QD1 LEU 55 + QD1 LEU 55 OK 34 34 - 100 Peak 5164 from cnoeabs.peaks (1.13, 0.91, 23.92 ppm; 2.53 A): 3 out of 20 assignments used, quality = 1.00: * QD2 LEU 117 + QD1 LEU 117 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 120 + QD1 LEU 117 OK 65 96 100 68 2.5-3.2 8060/5135=26...(9) QG2 VAL 50 + QD1 LEU 27 OK 53 62 100 86 2.0-3.1 6922=30, 6526/2.1=29...(13) QD2 LEU 117 - QD1 LEU 55 poor 19 61 65 48 3.0-3.7 5170=19, 7009/4.0=14...(8) QG2 THR 62 - QD1 LEU 55 poor 14 34 40 - 3.2-4.0 QG2 VAL 120 - QD2 LEU 59 far 3 58 5 - 3.4-5.3 QG2 VAL 50 - QG2 VAL 49 far 0 80 0 - 4.0-4.5 QG2 THR 62 - QD2 LEU 59 far 0 37 0 - 4.4-5.9 QG2 VAL 120 - QD1 LEU 55 far 0 54 0 - 4.4-5.7 QD2 LEU 117 - QD2 LEU 59 far 0 65 0 - 5.0-6.8 QG2 THR 62 - QD1 LEU 117 far 0 68 0 - 5.9-6.7 HB3 LEU 54 - QD1 LEU 117 far 0 81 0 - 6.2-6.8 HB3 LEU 54 - QD1 LEU 27 far 0 43 0 - 6.5-7.3 HB3 LEU 54 - QD1 LEU 55 far 0 42 0 - 7.0-7.1 QD2 LEU 117 - QD1 LEU 27 far 0 62 0 - 8.4-9.4 HB3 LEU 54 - QG2 VAL 49 far 0 57 0 - 8.8-10.1 HB3 LEU 54 - QD2 LEU 59 far 0 46 0 - 8.9-10.6 QG2 VAL 50 - QD1 LEU 117 far 0 100 0 - 9.5-10.3 QG2 VAL 50 - QD1 LEU 55 far 0 61 0 - 9.7-10.0 QD2 LEU 117 - QG2 VAL 49 far 0 80 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 5165 from cnoeabs.peaks (8.66, 1.13, 26.08 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 117 + QD2 LEU 117 OK 100 100 100 100 4.2-4.2 4.6=84, 1373/2.1=80...(15) H LEU 59 - QD2 LEU 117 far 0 99 0 - 5.3-6.2 H VAL 120 - QD2 LEU 117 far 0 97 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 5166 from cnoeabs.peaks (3.99, 1.13, 26.08 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 117 + QD2 LEU 117 OK 100 100 100 100 3.8-4.0 3.8=100 HA THR 62 - QD2 LEU 117 far 0 99 0 - 9.8-11.1 HA ARG 81 - QD2 LEU 117 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 5167 from cnoeabs.peaks (1.77, 1.13, 26.08 ppm; 3.13 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.2-2.4 3.1=98, 5160/2.1=35...(19) HG LEU 117 + QD2 LEU 117 OK 97 97 100 100 2.1-2.1 2.1=100 HB3 GLU 56 - QD2 LEU 117 far 0 85 0 - 6.5-7.8 HB2 LEU 45 - QD2 LEU 117 far 0 83 0 - 8.7-9.9 HB VAL 66 - QD2 LEU 117 far 0 68 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5168 from cnoeabs.peaks (2.23, 1.13, 26.08 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.2-2.5 3.1=100 HG2 GLU 56 - QD2 LEU 117 far 0 95 0 - 7.2-8.2 HG2 GLU 94 - QD2 LEU 117 far 0 99 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 5169 from cnoeabs.peaks (1.76, 1.13, 26.08 ppm; 3.13 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 117 + QD2 LEU 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 117 + QD2 LEU 117 OK 97 97 100 100 2.2-2.4 3.1=98, 5162/2.1=34...(19) HB2 LEU 91 - QD2 LEU 117 far 0 63 0 - 6.4-6.9 HB2 ARG 53 - QD2 LEU 117 far 0 81 0 - 7.4-8.3 HB2 LEU 45 - QD2 LEU 117 far 0 98 0 - 8.7-9.9 HB VAL 66 - QD2 LEU 117 far 0 92 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5170 from cnoeabs.peaks (0.91, 1.13, 26.08 ppm; 2.86 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 117 + QD2 LEU 117 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 55 + QD2 LEU 117 OK 37 68 100 54 3.0-3.7 4.0/7009=20, 2.1/8554=11...(10) QD2 LEU 59 - QD2 LEU 117 far 0 65 0 - 5.0-6.8 QG2 VAL 115 - QD2 LEU 117 far 0 92 0 - 6.1-6.9 QD1 LEU 126 - QD2 LEU 117 far 0 100 0 - 6.2-8.0 QD1 ILE 124 - QD2 LEU 117 far 0 78 0 - 6.6-8.1 QD1 LEU 41 - QD2 LEU 117 far 0 76 0 - 6.9-8.3 QD2 LEU 41 - QD2 LEU 117 far 0 83 0 - 7.0-9.1 QD2 LEU 27 - QD2 LEU 117 far 0 93 0 - 7.6-8.4 QD1 LEU 27 - QD2 LEU 117 far 0 89 0 - 8.4-9.4 QG1 VAL 49 - QD2 LEU 117 far 0 65 0 - 8.7-9.3 QG2 VAL 49 - QD2 LEU 117 far 0 97 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 5171 from cnoeabs.peaks (1.13, 1.13, 26.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 117 + QD2 LEU 117 OK 100 100 - 100 Peak 5172 from cnoeabs.peaks (7.74, 3.55, 56.04 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 118 + HA ASN 118 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 58 - HA ASN 118 far 0 93 0 - 6.6-8.7 H LEU 126 - HA ASN 118 far 0 96 0 - 8.4-9.6 H LEU 91 - HA ASN 118 far 0 97 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 5173 from cnoeabs.peaks (3.55, 3.55, 56.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HA ASN 118 OK 100 100 - 100 Peak 5174 from cnoeabs.peaks (0.82, 3.55, 56.04 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASN 118 + HA ASN 118 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 91 - HA ASN 118 far 0 99 0 - 5.2-6.7 QG1 VAL 115 - HA ASN 118 far 0 99 0 - 6.4-7.0 QD1 LEU 59 - HA ASN 118 far 0 83 0 - 6.4-8.4 QD1 LEU 93 - HA ASN 118 far 0 99 0 - 6.7-8.0 QD2 LEU 55 - HA ASN 118 far 0 68 0 - 8.2-10.1 QD1 LEU 111 - HA ASN 118 far 0 71 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 5175 from cnoeabs.peaks (2.35, 3.55, 56.04 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 118 + HA ASN 118 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 54 - HA ASN 118 far 0 78 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 5176 from cnoeabs.peaks (5.53, 3.55, 56.04 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HA ASN 118 OK 100 100 100 100 1.9-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 5177 from cnoeabs.peaks (6.12, 3.55, 56.04 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HA ASN 118 OK 100 100 100 100 3.3-4.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 5178 from cnoeabs.peaks (7.74, 0.82, 37.24 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 118 + HB2 ASN 118 OK 100 100 100 100 2.3-2.9 1377=100, 1378/1.8=88...(8) H LEU 58 - HB2 ASN 118 far 0 93 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 5179 from cnoeabs.peaks (3.55, 0.82, 37.24 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HB2 ASN 118 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5180 from cnoeabs.peaks (0.82, 0.82, 37.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 118 + HB2 ASN 118 OK 100 100 - 100 Peak 5181 from cnoeabs.peaks (2.35, 0.82, 37.24 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 118 + HB2 ASN 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 54 - HB2 ASN 118 far 0 78 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 5182 from cnoeabs.peaks (5.53, 0.82, 37.24 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HB2 ASN 118 OK 100 100 100 100 2.4-2.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 5183 from cnoeabs.peaks (6.12, 0.82, 37.24 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HB2 ASN 118 OK 100 100 100 100 3.5-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 5184 from cnoeabs.peaks (7.74, 2.35, 37.24 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 118 + HB3 ASN 118 OK 100 100 100 100 2.3-2.9 1378=100, 1377/1.8=87...(6) H LEU 58 - HB3 ASN 118 far 0 93 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 5185 from cnoeabs.peaks (3.55, 2.35, 37.24 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 118 + HB3 ASN 118 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5186 from cnoeabs.peaks (0.82, 2.35, 37.24 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASN 118 + HB3 ASN 118 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 115 - HB3 ASN 118 poor 20 99 20 - 3.9-5.4 QD2 LEU 91 - HB3 ASN 118 far 0 99 0 - 7.1-8.3 QD1 LEU 111 - HB3 ASN 118 far 0 71 0 - 7.3-9.9 QD1 LEU 93 - HB3 ASN 118 far 0 99 0 - 7.4-8.3 QD1 LEU 59 - HB3 ASN 118 far 0 83 0 - 8.8-10.8 QD2 LEU 55 - HB3 ASN 118 far 0 68 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5187 from cnoeabs.peaks (2.35, 2.35, 37.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 118 + HB3 ASN 118 OK 100 100 - 100 Peak 5188 from cnoeabs.peaks (5.53, 2.35, 37.24 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 118 + HB3 ASN 118 OK 100 100 100 100 2.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5189 from cnoeabs.peaks (6.12, 2.35, 37.24 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 118 + HB3 ASN 118 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 5190 from cnoeabs.peaks (7.60, 3.83, 59.51 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + HA LYS 119 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5191 from cnoeabs.peaks (3.83, 3.83, 59.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 119 + HA LYS 119 OK 100 100 - 100 Peak 5192 from cnoeabs.peaks (1.88, 3.83, 59.51 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + HA LYS 119 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 58 - HA LYS 119 far 0 95 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 5193 from cnoeabs.peaks (1.94, 3.83, 59.51 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + HA LYS 119 OK 100 100 100 100 2.5-2.6 3.0=100 HG LEU 58 - HA LYS 119 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 5194 from cnoeabs.peaks (1.46, 3.83, 59.51 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 119 + HA LYS 119 OK 100 100 100 100 2.4-2.8 4.0=71, 1.8/5195=71...(22) HB3 LEU 58 - HA LYS 119 far 0 65 0 - 8.3-10.2 HB2 LEU 93 - HA LYS 119 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 5195 from cnoeabs.peaks (1.32, 3.83, 59.51 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 119 + HA LYS 119 OK 100 100 100 100 2.5-3.0 4.0=77, 1.8/5194=76...(22) QG2 THR 17 - HA LYS 119 far 0 98 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 5196 from cnoeabs.peaks (1.60, 3.83, 59.51 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 119 + HA LYS 119 OK 100 100 100 100 4.2-4.8 3.0/5194=68, 3.0/5195=66...(29) HD3 LYS 119 + HA LYS 119 OK 100 100 100 100 4.3-4.7 3.0/5194=68, 3.0/5195=66...(29) HG LEU 126 - HA LYS 119 far 0 100 0 - 7.2-8.6 HB2 LEU 126 - HA LYS 119 far 0 99 0 - 7.3-9.6 HB3 LEU 126 - HA LYS 119 far 0 99 0 - 8.7-10.9 Violated in 10 structures by 0.02 A. Peak 5197 from cnoeabs.peaks (1.60, 3.83, 59.51 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 119 + HA LYS 119 OK 100 100 100 100 4.3-4.7 3.0/5194=68, 3.0/5195=66...(29) HD2 LYS 119 + HA LYS 119 OK 100 100 100 100 4.2-4.8 3.0/5194=68, 3.0/5195=66...(29) HG LEU 126 - HA LYS 119 far 0 100 0 - 7.2-8.6 HB2 LEU 126 - HA LYS 119 far 0 100 0 - 7.3-9.6 HB3 LEU 126 - HA LYS 119 far 0 99 0 - 8.7-10.9 Violated in 10 structures by 0.02 A. Peak 5200 from cnoeabs.peaks (7.60, 1.88, 32.09 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.3-2.4 1383=100, 1384/1.8=76...(18) H SER 113 - HB2 LYS 119 far 0 87 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 5201 from cnoeabs.peaks (3.83, 1.88, 32.09 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 119 + HB2 LYS 119 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 116 + HB2 LYS 119 OK 98 100 100 98 1.9-2.7 6253/1.8=52, 6251=39...(15) Violated in 0 structures by 0.00 A. Peak 5202 from cnoeabs.peaks (1.88, 1.88, 32.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 119 + HB2 LYS 119 OK 100 100 - 100 Peak 5203 from cnoeabs.peaks (1.94, 1.88, 32.09 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 94 - HB2 LYS 119 far 0 97 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 5204 from cnoeabs.peaks (1.46, 1.88, 32.09 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 93 - HB2 LYS 119 far 0 100 0 - 6.6-8.0 HG LEU 91 - HB2 LYS 119 far 0 60 0 - 9.3-9.8 HB3 LEU 58 - HB2 LYS 119 far 0 65 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 5205 from cnoeabs.peaks (1.32, 1.88, 32.09 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.4-3.0 2.9=100 QG2 THR 17 - HB2 LYS 119 far 0 98 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 5206 from cnoeabs.peaks (1.60, 1.88, 32.09 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.6-3.6 3.7=83, 5244/2.9=34...(37) HD3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.3-3.8 3.7=83, 5254/2.9=34...(37) HG LEU 126 - HB2 LYS 119 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 5207 from cnoeabs.peaks (1.60, 1.88, 32.09 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.3-3.8 3.7=83, 5254/2.9=34...(37) HD2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.6-3.6 3.7=83, 5244/2.9=34...(37) HG LEU 126 - HB2 LYS 119 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 5208 from cnoeabs.peaks (2.86, 1.88, 32.09 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-3.9 4.9=88, 5263/1.8=45...(34) HE3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.3-3.8 4.9=88, 8039/8031=54...(35) Violated in 0 structures by 0.00 A. Peak 5209 from cnoeabs.peaks (2.86, 1.88, 32.09 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.3-3.8 4.9=88, 8039/8031=54...(35) HE2 LYS 119 + HB2 LYS 119 OK 100 100 100 100 2.5-3.9 4.9=88, 5263/1.8=45...(34) Violated in 0 structures by 0.00 A. Peak 5210 from cnoeabs.peaks (7.60, 1.94, 32.09 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 119 + HB3 LYS 119 OK 100 100 100 100 3.5-3.6 1384=100, 1383/1.8=81...(17) Violated in 20 structures by 0.10 A. Peak 5211 from cnoeabs.peaks (3.83, 1.94, 32.09 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: * HA LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.5-2.6 3.0=100 HA THR 116 + HB3 LYS 119 OK 84 100 85 98 3.5-4.4 6253=61, 5201/1.8=35...(15) HA THR 33 - HB3 PRO 30 far 0 49 0 - 5.1-7.1 HB2 SER 29 - HB3 PRO 30 far 0 65 0 - 5.7-6.4 HB3 SER 29 - HB3 PRO 30 far 0 67 0 - 6.9-7.5 HB THR 33 - HB3 PRO 30 far 0 47 0 - 7.0-9.0 HA THR 19 - HB3 PRO 30 far 0 83 0 - 7.5-9.5 HA GLU 15 - HB3 PRO 30 far 0 73 0 - 8.9-10.7 HB2 SER 35 - HB3 PRO 30 far 0 59 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 5212 from cnoeabs.peaks (1.88, 1.94, 32.09 ppm; 2.53 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 31 - HB3 PRO 30 far 0 88 0 - 5.1-7.0 HB2 GLU 28 - HB3 PRO 30 far 0 69 0 - 6.0-8.4 HB3 GLU 28 - HB3 PRO 30 far 0 76 0 - 7.5-9.5 HB ILE 22 - HB3 PRO 30 far 0 59 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 5213 from cnoeabs.peaks (1.94, 1.94, 32.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + HB3 LYS 119 OK 100 100 - 100 HB3 PRO 30 + HB3 PRO 30 OK 87 87 - 100 Peak 5214 from cnoeabs.peaks (1.46, 1.94, 32.09 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 31 - HB3 PRO 30 far 0 88 0 - 5.3-7.8 HB2 LEU 93 - HB3 LYS 119 far 0 100 0 - 7.4-9.0 QB ALA 14 - HB3 PRO 30 far 0 87 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 5215 from cnoeabs.peaks (1.32, 1.94, 32.09 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 43 - HB3 PRO 30 far 0 78 0 - 7.5-11.0 QG2 THR 17 - HB3 LYS 119 far 0 98 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5216 from cnoeabs.peaks (1.60, 1.94, 32.09 ppm; 3.32 A): 3 out of 9 assignments used, quality = 1.00: * HD2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.3-3.9 3.7=73, 5206/1.8=33...(37) HD3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 3.2-3.7 3.7=73, 5206/1.8=33...(37) HG2 PRO 30 + HB3 PRO 30 OK 73 73 100 100 2.3-3.0 2.3=100 HD3 LYS 32 - HB3 PRO 30 far 0 78 0 - 4.9-8.9 HD2 LYS 32 - HB3 PRO 30 far 0 78 0 - 5.6-8.9 HD3 LYS 31 - HB3 PRO 30 far 0 56 0 - 7.2-9.3 HD2 LYS 31 - HB3 PRO 30 far 0 56 0 - 7.3-9.4 HG LEU 126 - HB3 LYS 119 far 0 100 0 - 9.4-10.5 HB2 LEU 126 - HB3 LYS 119 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 5217 from cnoeabs.peaks (1.60, 1.94, 32.09 ppm; 3.32 A): 3 out of 9 assignments used, quality = 1.00: HD2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.3-3.9 3.7=73, 5207/1.8=33...(37) * HD3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 3.2-3.7 3.7=73, 5207/1.8=33...(37) HG2 PRO 30 + HB3 PRO 30 OK 75 75 100 100 2.3-3.0 2.3=100 HD3 LYS 32 - HB3 PRO 30 far 0 79 0 - 4.9-8.9 HD2 LYS 32 - HB3 PRO 30 far 0 79 0 - 5.6-8.9 HD3 LYS 31 - HB3 PRO 30 far 0 59 0 - 7.2-9.3 HD2 LYS 31 - HB3 PRO 30 far 0 59 0 - 7.3-9.4 HG LEU 126 - HB3 LYS 119 far 0 100 0 - 9.4-10.5 HB2 LEU 126 - HB3 LYS 119 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 5218 from cnoeabs.peaks (2.86, 1.94, 32.09 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.3-4.2 4.9=100 HE3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.1-3.6 4.9=100 HB2 ASP 36 - HB3 PRO 30 far 0 63 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 5219 from cnoeabs.peaks (2.86, 1.94, 32.09 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.1-3.6 4.9=100 HE2 LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.3-4.2 4.9=100 HB2 ASP 36 - HB3 PRO 30 far 0 65 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 5220 from cnoeabs.peaks (7.60, 1.46, 24.55 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.5-3.7 1385=100, 1386/1.8=80...(19) H SER 113 - HG2 LYS 119 far 0 87 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 5221 from cnoeabs.peaks (3.83, 1.46, 24.55 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.4-2.8 5194=100, 5195/1.8=76...(22) HA THR 116 + HG2 LYS 119 OK 89 100 90 99 3.7-4.8 6253/2.9=57, 7982=49...(16) HB2 SER 29 - HG3 LYS 31 far 3 68 5 - 3.6-9.7 HB3 SER 29 - HG3 LYS 31 far 0 71 0 - 5.0-10.7 HA THR 33 - HG3 LYS 31 far 0 52 0 - 8.5-10.0 HB THR 33 - HG3 LYS 31 far 0 50 0 - 8.9-11.2 HA THR 19 - HG3 LYS 31 far 0 87 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 5222 from cnoeabs.peaks (1.88, 1.46, 24.55 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 31 + HG3 LYS 31 OK 92 92 100 100 2.7-3.0 2.9=100 HB2 GLU 28 - HG3 LYS 31 far 0 73 0 - 6.4-11.4 HB3 GLU 28 - HG3 LYS 31 far 0 80 0 - 8.1-13.0 HB ILE 22 - HG3 LYS 31 far 0 62 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 5223 from cnoeabs.peaks (1.94, 1.46, 24.55 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 PRO 30 - HG3 LYS 31 far 0 91 0 - 5.3-7.8 Violated in 0 structures by 0.00 A. Peak 5224 from cnoeabs.peaks (1.46, 1.46, 24.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 119 + HG2 LYS 119 OK 100 100 - 100 HG3 LYS 31 + HG3 LYS 31 OK 91 91 - 100 Peak 5225 from cnoeabs.peaks (1.32, 1.46, 24.55 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 17 - HG2 LYS 119 far 0 98 0 - 7.7-9.7 QB ALA 43 - HG3 LYS 31 far 0 81 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 5226 from cnoeabs.peaks (1.60, 1.46, 24.55 ppm; 2.91 A): 4 out of 9 assignments used, quality = 1.00: * HD2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=94, 1.8/5254=35...(30) HD3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=94, 1.8/5244=35...(30) HD2 LYS 31 + HG3 LYS 31 OK 59 59 100 99 2.2-3.0 3.0=96, 1.8/2450=33...(18) HD3 LYS 31 + HG3 LYS 31 OK 59 59 100 99 2.5-3.0 3.0=96, 1.8/2450=33...(18) HD3 LYS 32 - HG3 LYS 31 far 0 81 0 - 4.1-8.8 HD2 LYS 32 - HG3 LYS 31 far 0 81 0 - 5.3-8.9 HG2 PRO 30 - HG3 LYS 31 far 0 76 0 - 5.7-8.2 HB2 LEU 126 - HG2 LYS 119 far 0 99 0 - 9.7-11.7 HG LEU 126 - HG2 LYS 119 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 5227 from cnoeabs.peaks (1.60, 1.46, 24.55 ppm; 2.91 A): 4 out of 9 assignments used, quality = 1.00: * HD3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=94, 1.8/5244=35...(30) HD2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=94, 1.8/5254=35...(30) HD2 LYS 31 + HG3 LYS 31 OK 61 62 100 99 2.2-3.0 3.0=96, 1.8/2450=33...(18) HD3 LYS 31 + HG3 LYS 31 OK 61 62 100 99 2.5-3.0 3.0=96, 1.8/2450=33...(18) HD3 LYS 32 - HG3 LYS 31 far 0 83 0 - 4.1-8.8 HD2 LYS 32 - HG3 LYS 31 far 0 83 0 - 5.3-8.9 HG2 PRO 30 - HG3 LYS 31 far 0 78 0 - 5.7-8.2 HB2 LEU 126 - HG2 LYS 119 far 0 100 0 - 9.7-11.7 HG LEU 126 - HG2 LYS 119 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 5228 from cnoeabs.peaks (2.86, 1.46, 24.55 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.1-4.2 3.9=100 HE3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 3.1-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5229 from cnoeabs.peaks (2.86, 1.46, 24.55 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 119 + HG2 LYS 119 OK 100 100 100 100 2.1-4.2 3.9=100 * HE3 LYS 119 + HG2 LYS 119 OK 100 100 100 100 3.1-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5230 from cnoeabs.peaks (7.60, 1.32, 24.55 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-4.0 1386=100, 1385/1.8=92...(20) H SER 113 - HG3 LYS 119 far 0 87 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 5231 from cnoeabs.peaks (3.83, 1.32, 24.55 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HA LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.5-3.0 5195=96, 5194/1.8=74...(22) HA THR 116 + HG3 LYS 119 OK 54 100 55 98 3.1-5.2 6253/2.9=54, 7982/1.8=44...(16) HA3 GLY 104 - HG3 LYS 46 far 0 63 0 - 5.6-7.4 HA LEU 77 - HG2 LYS 46 far 0 89 0 - 6.3-8.1 HA LEU 77 - HG3 LYS 46 far 0 89 0 - 7.0-9.7 HA3 GLY 104 - HG2 LYS 46 far 0 63 0 - 7.2-8.8 HA3 GLY 39 - HG3 LYS 46 far 0 56 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 5232 from cnoeabs.peaks (1.88, 1.32, 24.55 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLU 73 - HG2 LYS 46 far 0 56 0 - 6.8-9.8 HB3 GLU 73 - HG3 LYS 46 far 0 56 0 - 7.1-11.0 HB VAL 50 - HG2 LYS 46 far 0 90 0 - 9.3-10.3 HB VAL 50 - HG3 LYS 46 far 0 90 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 5233 from cnoeabs.peaks (1.94, 1.32, 24.55 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.2-3.0 2.9=100 HB ILE 80 - HG2 LYS 46 far 0 67 0 - 7.9-9.1 HG LEU 45 - HG3 LYS 46 far 0 51 0 - 8.0-9.0 HB ILE 80 - HG3 LYS 46 far 0 67 0 - 8.0-10.6 HG LEU 45 - HG2 LYS 46 far 0 51 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 5234 from cnoeabs.peaks (1.46, 1.32, 24.55 ppm; 2.60 A): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 46 + HG3 LYS 46 OK 85 90 100 94 2.2-3.0 2.9=69, 3.0/3004=15...(21) HD2 LYS 46 + HG2 LYS 46 OK 85 90 100 94 2.3-3.0 2.9=69, 3.0/3003=15...(20) HB3 LEU 101 - HG3 LYS 46 far 0 67 0 - 5.2-7.6 HB3 LEU 45 - HG3 LYS 46 far 0 85 0 - 5.8-7.9 HB3 LEU 101 - HG2 LYS 46 far 0 67 0 - 6.2-7.9 HB3 LEU 45 - HG2 LYS 46 far 0 85 0 - 6.7-7.8 HB2 LEU 93 - HG3 LYS 119 far 0 100 0 - 9.0-10.9 HB3 GLU 75 - HG2 LYS 46 far 0 85 0 - 9.6-11.7 HB3 LEU 58 - HG3 LYS 119 far 0 65 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 5235 from cnoeabs.peaks (1.32, 1.32, 24.55 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 119 + HG3 LYS 119 OK 100 100 - 100 HG3 LYS 46 + HG3 LYS 46 OK 86 86 - 100 HG2 LYS 46 + HG2 LYS 46 OK 86 86 - 100 Peak 5236 from cnoeabs.peaks (1.60, 1.32, 24.55 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 101 - HG3 LYS 46 poor 15 63 35 66 3.2-5.6 6860/3.9=34, ~6868=18...(7) HG LEU 101 - HG2 LYS 46 far 3 63 5 - 4.2-6.0 HB2 LEU 126 - HG3 LYS 119 far 0 99 0 - 9.3-12.2 HG LEU 126 - HG3 LYS 119 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 5237 from cnoeabs.peaks (1.60, 1.32, 24.55 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 101 - HG3 LYS 46 poor 15 65 35 66 3.2-5.6 6860/3.9=34, ~6868=18...(7) HG LEU 101 - HG2 LYS 46 far 3 65 5 - 4.2-6.0 HB2 LEU 126 - HG3 LYS 119 far 0 100 0 - 9.3-12.2 HG LEU 126 - HG3 LYS 119 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 5238 from cnoeabs.peaks (2.86, 1.32, 24.55 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.2-4.2 3.9=100 HE3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-4.0 3.9=100 HB2 ASN 79 - HG2 LYS 46 far 0 69 0 - 9.3-10.9 HB2 ASN 99 - HG3 LYS 46 far 0 65 0 - 9.4-11.8 HB2 ASN 99 - HG2 LYS 46 far 0 65 0 - 9.9-11.8 HB3 PHE 107 - HG3 LYS 46 far 0 71 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 5239 from cnoeabs.peaks (2.86, 1.32, 24.55 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: HE2 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.2-4.2 3.9=100 * HE3 LYS 119 + HG3 LYS 119 OK 100 100 100 100 2.4-4.0 3.9=100 HB2 ASN 79 - HG2 LYS 46 far 0 71 0 - 9.3-10.9 HB2 ASN 99 - HG3 LYS 46 far 0 67 0 - 9.4-11.8 HB2 ASN 99 - HG2 LYS 46 far 0 67 0 - 9.9-11.8 HB3 PHE 107 - HG3 LYS 46 far 0 73 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 5240 from cnoeabs.peaks (7.60, 1.60, 28.93 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: H LYS 119 + HD3 LYS 119 OK 100 100 100 100 3.1-5.1 1385/3.0=82, 1383/3.7=77...(25) * H LYS 119 + HD2 LYS 119 OK 100 100 100 100 4.3-4.8 1385/3.0=82, 1383/3.7=77...(24) H SER 113 - HD3 LYS 119 far 0 87 0 - 8.2-11.3 H SER 113 - HD2 LYS 119 far 0 87 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 5241 from cnoeabs.peaks (3.83, 1.60, 28.93 ppm; 3.72 A): 4 out of 11 assignments used, quality = 1.00: HA THR 116 + HD2 LYS 119 OK 98 100 100 98 3.7-4.4 6253/3.7=46, 7982/3.0=39...(16) HA THR 116 + HD3 LYS 119 OK 83 100 85 98 2.0-5.0 6253/3.7=46, 7982/3.0=39...(17) HA LYS 119 + HD3 LYS 119 OK 55 100 55 100 4.3-4.7 5194/3.0=59, 5195/3.0=57...(29) * HA LYS 119 + HD2 LYS 119 OK 50 100 50 100 4.2-4.8 5194/3.0=59, 5195/3.0=57...(29) HB THR 33 - HD3 LYS 32 far 5 51 10 - 4.4-7.6 HB THR 33 - HD2 LYS 32 far 0 51 0 - 4.8-7.9 HA THR 33 - HD3 LYS 32 far 0 54 0 - 5.9-7.8 HA THR 33 - HD2 LYS 32 far 0 54 0 - 6.2-8.1 HB2 SER 35 - HD2 LYS 32 far 0 63 0 - 7.2-12.9 HB2 SER 35 - HD3 LYS 32 far 0 63 0 - 7.5-12.2 HB2 SER 29 - HD2 LYS 32 far 0 70 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 5242 from cnoeabs.peaks (1.88, 1.60, 28.93 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.8 3.7=100 * HB2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.6-3.6 3.7=100 HB3 LYS 31 - HD2 LYS 32 far 5 93 5 - 4.6-7.9 HB3 LYS 31 - HD3 LYS 32 far 0 93 0 - 5.0-8.0 Violated in 0 structures by 0.00 A. Peak 5243 from cnoeabs.peaks (1.94, 1.60, 28.93 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.9 3.7=100 HB3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 3.2-3.7 3.7=100 HB3 PRO 30 - HD3 LYS 32 far 0 93 0 - 4.9-8.9 HB3 PRO 30 - HD2 LYS 32 far 0 93 0 - 5.6-8.9 HB3 GLU 94 - HD3 LYS 119 far 0 97 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 5244 from cnoeabs.peaks (1.46, 1.60, 28.93 ppm; 2.75 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 119 + HD2 LYS 119 OK 98 100 100 98 2.4-3.0 3.0=80, 5226/1.8=19...(32) HG2 LYS 119 + HD3 LYS 119 OK 98 100 100 98 2.3-3.0 3.0=80, 5226/1.8=19...(32) HG3 LYS 31 - HD3 LYS 32 far 0 93 0 - 4.1-8.8 HG3 LYS 31 - HD2 LYS 32 far 0 93 0 - 5.3-8.9 HB2 LEU 93 - HD3 LYS 119 far 0 100 0 - 7.6-10.6 HB2 LEU 93 - HD2 LYS 119 far 0 100 0 - 8.5-10.2 QB ALA 14 - HD2 LYS 119 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 5245 from cnoeabs.peaks (1.32, 1.60, 28.93 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 17 - HD3 LYS 119 far 0 98 0 - 7.7-9.8 QG2 THR 17 - HD2 LYS 119 far 0 98 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 5246 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 83 83 - 100 HD3 LYS 32 + HD3 LYS 32 OK 83 83 - 100 Peak 5247 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 85 85 - 100 HD3 LYS 32 + HD3 LYS 32 OK 85 85 - 100 Reference assignment not found: HD3 LYS 119 - HD2 LYS 119 Peak 5248 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-2.7 3.0=100 HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5249 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 5251 from cnoeabs.peaks (3.83, 1.60, 28.93 ppm; 3.72 A): 4 out of 11 assignments used, quality = 1.00: HA THR 116 + HD2 LYS 119 OK 98 100 100 98 3.7-4.4 6253/3.7=46, 7982/3.0=39...(16) HA THR 116 + HD3 LYS 119 OK 83 100 85 98 2.0-5.0 6253/3.7=46, 7982/3.0=39...(17) * HA LYS 119 + HD3 LYS 119 OK 55 100 55 100 4.3-4.7 5194/3.0=59, 5195/3.0=57...(29) HA LYS 119 + HD2 LYS 119 OK 50 100 50 100 4.2-4.8 5194/3.0=59, 5195/3.0=57...(29) HB THR 33 - HD3 LYS 32 far 5 52 10 - 4.4-7.6 HB THR 33 - HD2 LYS 32 far 0 52 0 - 4.8-7.9 HA THR 33 - HD3 LYS 32 far 0 55 0 - 5.9-7.8 HA THR 33 - HD2 LYS 32 far 0 55 0 - 6.2-8.1 HB2 SER 35 - HD2 LYS 32 far 0 65 0 - 7.2-12.9 HB2 SER 35 - HD3 LYS 32 far 0 65 0 - 7.5-12.2 HB2 SER 29 - HD2 LYS 32 far 0 72 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 5252 from cnoeabs.peaks (1.88, 1.60, 28.93 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.8 3.7=100 HB2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.6-3.6 3.7=100 HB3 LYS 31 - HD2 LYS 32 far 5 95 5 - 4.6-7.9 HB3 LYS 31 - HD3 LYS 32 far 0 95 0 - 5.0-8.0 Violated in 0 structures by 0.00 A. Peak 5253 from cnoeabs.peaks (1.94, 1.60, 28.93 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: HB3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.9 3.7=100 * HB3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 3.2-3.7 3.7=100 HB3 PRO 30 - HD3 LYS 32 far 0 94 0 - 4.9-8.9 HB3 PRO 30 - HD2 LYS 32 far 0 94 0 - 5.6-8.9 HB3 GLU 94 - HD3 LYS 119 far 0 97 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 5254 from cnoeabs.peaks (1.46, 1.60, 28.93 ppm; 2.75 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 119 + HD3 LYS 119 OK 98 100 100 98 2.3-3.0 3.0=80, 5226/1.8=19...(32) HG2 LYS 119 + HD2 LYS 119 OK 98 100 100 98 2.4-3.0 3.0=80, 5226/1.8=19...(32) HG3 LYS 31 - HD3 LYS 32 far 0 94 0 - 4.1-8.8 HG3 LYS 31 - HD2 LYS 32 far 0 94 0 - 5.3-8.9 HB2 LEU 93 - HD3 LYS 119 far 0 100 0 - 7.6-10.6 HB2 LEU 93 - HD2 LYS 119 far 0 100 0 - 8.5-10.2 QB ALA 14 - HD2 LYS 119 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 5255 from cnoeabs.peaks (1.32, 1.60, 28.93 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 17 - HD3 LYS 119 far 0 98 0 - 7.7-9.8 QG2 THR 17 - HD2 LYS 119 far 0 98 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 5256 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 85 85 - 100 HD3 LYS 32 + HD3 LYS 32 OK 85 85 - 100 Reference assignment not found: HD2 LYS 119 - HD3 LYS 119 Peak 5257 from cnoeabs.peaks (1.60, 1.60, 28.93 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 119 + HD3 LYS 119 OK 100 100 - 100 HD2 LYS 119 + HD2 LYS 119 OK 100 100 - 100 HD2 LYS 32 + HD2 LYS 32 OK 86 86 - 100 HD3 LYS 32 + HD3 LYS 32 OK 86 86 - 100 Peak 5258 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-2.7 3.0=100 HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5259 from cnoeabs.peaks (2.86, 1.60, 28.93 ppm; 3.19 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 119 + HD3 LYS 119 OK 100 100 100 100 2.2-2.7 3.0=100 HE3 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 119 + HD2 LYS 119 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5261 from cnoeabs.peaks (3.83, 2.86, 41.91 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: HA THR 116 + HE3 LYS 119 OK 98 100 100 98 2.0-4.3 8061/8039=50...(15) HA THR 116 + HE2 LYS 119 OK 97 100 100 97 2.3-4.1 7982/3.9=40, 6253/4.9=40...(14) HA LYS 119 + HE3 LYS 119 OK 50 100 50 100 4.4-5.2 5194/3.9=54, 5195/3.9=53...(24) * HA LYS 119 + HE2 LYS 119 OK 35 100 35 100 4.6-5.9 5194/3.9=54, 5195/3.9=53...(24) Violated in 0 structures by 0.00 A. Peak 5262 from cnoeabs.peaks (1.88, 2.86, 41.91 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.3-3.8 4.9=74, 8031/8039=48...(35) * HB2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.5-3.9 4.9=74, 1.8/5263=42...(34) Violated in 0 structures by 0.00 A. Peak 5263 from cnoeabs.peaks (1.94, 2.86, 41.91 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.1-3.6 4.9=59, 8046/8039=37...(34) * HB3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.3-4.2 4.9=59, 2.9/5264=37...(33) HB3 GLU 94 - HE3 LYS 119 far 0 97 0 - 8.9-11.1 HB3 GLU 94 - HE2 LYS 119 far 0 97 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 5264 from cnoeabs.peaks (1.46, 2.86, 41.91 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.1-4.2 3.9=65, 1.8/5265=35...(28) HG2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 3.1-4.0 3.9=65, 1.8/5265=35...(28) HB2 LEU 93 - HE3 LYS 119 far 0 100 0 - 6.7-9.2 HB2 LEU 93 - HE2 LYS 119 far 0 100 0 - 7.4-9.3 QB ALA 14 - HE2 LYS 119 far 0 100 0 - 9.3-12.3 Violated in 6 structures by 0.02 A. Peak 5265 from cnoeabs.peaks (1.32, 2.86, 41.91 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.2-4.2 3.9=67, 1.8/5264=36...(34) HG3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.4-4.0 3.9=67, 1.8/5264=36...(34) QG2 THR 17 - HE2 LYS 119 far 0 98 0 - 7.1-10.2 QG2 THR 17 - HE3 LYS 119 far 0 98 0 - 8.2-10.6 Violated in 1 structures by 0.00 A. Peak 5266 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5264=18...(22) HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5264=18...(22) * HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5264=18...(20) HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.2-2.7 3.0=86, 3.0/5264=18...(20) Violated in 0 structures by 0.00 A. Peak 5267 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5264=18...(22) HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5264=18...(22) HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5264=18...(20) * HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.2-2.7 3.0=86, 3.0/5264=18...(20) Violated in 0 structures by 0.00 A. Peak 5268 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 Peak 5269 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 Reference assignment not found: HE3 LYS 119 - HE2 LYS 119 Peak 5270 from cnoeabs.peaks (7.60, 2.86, 41.91 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 119 + HE3 LYS 119 OK 100 100 100 100 3.8-5.5 1385/3.9=76, 1386/3.9=71...(20) H LYS 119 + HE2 LYS 119 OK 95 100 95 100 3.5-5.8 1385/3.9=76, 1386/3.9=71...(19) H SER 113 - HE2 LYS 119 far 0 87 0 - 7.8-10.1 H SER 113 - HE3 LYS 119 far 0 87 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 5271 from cnoeabs.peaks (3.83, 2.86, 41.91 ppm; 4.06 A): 4 out of 4 assignments used, quality = 1.00: HA THR 116 + HE3 LYS 119 OK 98 100 100 98 2.0-4.3 8061/8039=50...(15) HA THR 116 + HE2 LYS 119 OK 97 100 100 97 2.3-4.1 7982/3.9=40, 6253/4.9=40...(14) * HA LYS 119 + HE3 LYS 119 OK 50 100 50 100 4.4-5.2 5194/3.9=54, 5195/3.9=53...(24) HA LYS 119 + HE2 LYS 119 OK 35 100 35 100 4.6-5.9 5194/3.9=54, 5195/3.9=53...(24) Violated in 0 structures by 0.00 A. Peak 5272 from cnoeabs.peaks (1.88, 2.86, 41.91 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.3-3.8 4.9=74, 8031/8039=48...(35) HB2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.5-3.9 4.9=74, 1.8/5273=42...(34) Violated in 0 structures by 0.00 A. Peak 5273 from cnoeabs.peaks (1.94, 2.86, 41.91 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.1-3.6 4.9=59, 8046/8039=37...(34) HB3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.3-4.2 4.9=59, 2.9/5274=37...(33) HB3 GLU 94 - HE3 LYS 119 far 0 97 0 - 8.9-11.1 HB3 GLU 94 - HE2 LYS 119 far 0 97 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 5274 from cnoeabs.peaks (1.46, 2.86, 41.91 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.1-4.2 3.9=65, 1.8/5275=35...(28) * HG2 LYS 119 + HE3 LYS 119 OK 100 100 100 100 3.1-4.0 3.9=65, 1.8/5275=35...(28) HB2 LEU 93 - HE3 LYS 119 far 0 100 0 - 6.7-9.2 HB2 LEU 93 - HE2 LYS 119 far 0 100 0 - 7.4-9.3 QB ALA 14 - HE2 LYS 119 far 0 100 0 - 9.3-12.3 Violated in 6 structures by 0.02 A. Peak 5275 from cnoeabs.peaks (1.32, 2.86, 41.91 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 119 + HE2 LYS 119 OK 100 100 100 100 2.2-4.2 3.9=67, 1.8/5274=36...(34) * HG3 LYS 119 + HE3 LYS 119 OK 100 100 100 100 2.4-4.0 3.9=67, 1.8/5274=36...(34) QG2 THR 17 - HE2 LYS 119 far 0 98 0 - 7.1-10.2 QG2 THR 17 - HE3 LYS 119 far 0 98 0 - 8.2-10.6 Violated in 1 structures by 0.00 A. Peak 5276 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5274=18...(22) HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5274=18...(22) HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5274=18...(20) HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.2-2.7 3.0=86, 3.0/5274=18...(20) Violated in 0 structures by 0.00 A. Peak 5277 from cnoeabs.peaks (1.60, 2.86, 41.91 ppm; 2.81 A): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.3-3.0 3.0=86, 3.0/5274=18...(22) * HD3 LYS 119 + HE3 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5274=18...(22) HD2 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.4-3.0 3.0=86, 3.0/5274=18...(20) HD3 LYS 119 + HE2 LYS 119 OK 97 100 100 97 2.2-2.7 3.0=86, 3.0/5274=18...(20) Violated in 0 structures by 0.00 A. Peak 5278 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 Reference assignment not found: HE2 LYS 119 - HE3 LYS 119 Peak 5279 from cnoeabs.peaks (2.86, 2.86, 41.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 119 + HE3 LYS 119 OK 100 100 - 100 HE2 LYS 119 + HE2 LYS 119 OK 100 100 - 100 Peak 5280 from cnoeabs.peaks (8.65, 4.08, 64.53 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HA VAL 120 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 117 - HA VAL 120 far 0 97 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 5281 from cnoeabs.peaks (4.08, 4.08, 64.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 120 + HA VAL 120 OK 100 100 - 100 Peak 5282 from cnoeabs.peaks (2.30, 4.08, 64.53 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 120 + HA VAL 120 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 CYS 87 - HA VAL 120 far 0 60 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 5283 from cnoeabs.peaks (1.03, 4.08, 64.53 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + HA VAL 120 OK 100 100 100 100 2.3-2.4 5291=100, 2.1/5296=63...(12) QD1 LEU 58 - HA VAL 120 far 0 60 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 5284 from cnoeabs.peaks (1.12, 4.08, 64.53 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 120 + HA VAL 120 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 117 - HA VAL 120 far 0 96 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 5285 from cnoeabs.peaks (8.65, 2.30, 31.75 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 120 + HB VAL 120 OK 100 100 100 100 3.6-3.6 1393=100, 1395/2.1=75...(11) H LEU 59 - HB3 PRO 60 far 0 50 0 - 5.1-6.5 H LEU 117 - HB VAL 120 far 0 97 0 - 6.7-7.3 H LEU 59 - HB VAL 120 far 0 90 0 - 9.3-11.1 Violated in 20 structures by 0.17 A. Peak 5286 from cnoeabs.peaks (4.08, 2.30, 31.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 120 + HB VAL 120 OK 100 100 100 100 2.5-2.5 3.0=100 HA LEU 55 - HB3 PRO 60 far 0 35 0 - 8.1-10.1 HA LEU 55 - HB VAL 120 far 0 68 0 - 9.3-10.6 HA LEU 24 - HB3 PRO 60 far 0 52 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 5287 from cnoeabs.peaks (2.30, 2.30, 31.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 120 + HB VAL 120 OK 100 100 - 100 HB3 PRO 60 + HB3 PRO 60 OK 41 41 - 100 Peak 5288 from cnoeabs.peaks (1.03, 2.30, 31.75 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 120 + HB VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 58 - HB VAL 120 far 0 60 0 - 6.0-6.6 QD1 LEU 58 - HB3 PRO 60 far 0 30 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 5289 from cnoeabs.peaks (1.12, 2.30, 31.75 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 120 + HB VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 117 - HB VAL 120 far 0 96 0 - 7.2-8.1 QG2 THR 62 - HB3 PRO 60 far 0 52 0 - 8.0-8.2 QD2 LEU 117 - HB3 PRO 60 far 0 55 0 - 9.1-11.3 QG2 THR 62 - HB VAL 120 far 0 93 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 5290 from cnoeabs.peaks (8.65, 1.03, 21.06 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 120 + QG1 VAL 120 OK 100 100 100 100 2.0-2.2 1394=97, 1395/2.1=67...(19) H LEU 117 - QG1 VAL 120 far 0 97 0 - 4.5-4.9 H LEU 59 - QG1 VAL 120 far 0 90 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 5291 from cnoeabs.peaks (4.08, 1.03, 21.06 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 120 + QG1 VAL 120 OK 100 100 100 100 2.3-2.4 5283=93, 5296/2.1=60...(12) HA SER 112 - QG1 VAL 120 far 0 73 0 - 7.6-8.7 HA LEU 55 - QG1 VAL 120 far 0 68 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 5292 from cnoeabs.peaks (2.30, 1.03, 21.06 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 120 + QG1 VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 CYS 87 - QG1 VAL 120 far 0 60 0 - 5.5-6.3 HG3 GLU 94 - QG1 VAL 120 far 0 60 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 5293 from cnoeabs.peaks (1.03, 1.03, 21.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 120 + QG1 VAL 120 OK 100 100 - 100 Peak 5294 from cnoeabs.peaks (1.12, 1.03, 21.06 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 120 + QG1 VAL 120 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 117 - QG1 VAL 120 far 0 96 0 - 6.1-6.5 QG2 THR 62 - QG1 VAL 120 far 0 93 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 5295 from cnoeabs.peaks (8.65, 1.12, 21.17 ppm; 2.91 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + QG2 VAL 120 OK 100 100 100 100 1.9-2.2 1395=86, 5290/2.1=54...(20) H LEU 117 + QG2 VAL 120 OK 23 97 25 96 3.7-4.3 3.0/8060=42...(18) H LEU 59 - QG2 VAL 120 far 0 90 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 5296 from cnoeabs.peaks (4.08, 1.12, 21.17 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 120 + QG2 VAL 120 OK 100 100 100 100 3.2-3.2 3.2=88, 5291/2.1=64...(16) HA LEU 55 - QG2 VAL 120 far 0 68 0 - 6.1-7.1 HA SER 112 - QG2 VAL 120 far 0 73 0 - 7.9-9.1 Violated in 20 structures by 0.11 A. Peak 5297 from cnoeabs.peaks (2.30, 1.12, 21.17 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 120 + QG2 VAL 120 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 CYS 87 - QG2 VAL 120 far 0 60 0 - 4.6-5.7 HG3 GLU 94 - QG2 VAL 120 far 0 60 0 - 7.7-10.2 HG2 GLN 16 - QG2 VAL 120 far 0 99 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 5298 from cnoeabs.peaks (1.03, 1.12, 21.17 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 120 + QG2 VAL 120 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 58 - QG2 VAL 120 far 0 60 0 - 3.6-4.2 Violated in 0 structures by 0.00 A. Peak 5299 from cnoeabs.peaks (1.12, 1.12, 21.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 120 + QG2 VAL 120 OK 100 100 - 100 Peak 5300 from cnoeabs.peaks (7.69, 4.41, 62.70 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H THR 121 + HA THR 121 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 111 - HA SER 113 far 0 42 0 - 6.4-6.8 H THR 121 - HA SER 113 far 0 45 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5301 from cnoeabs.peaks (4.41, 4.41, 62.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 121 + HA THR 121 OK 100 100 - 100 HA SER 113 + HA SER 113 OK 21 21 - 100 Peak 5302 from cnoeabs.peaks (4.56, 4.41, 62.70 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 121 + HA THR 121 OK 100 100 100 100 2.3-2.4 3.0=100 HA THR 95 - HA SER 113 far 0 40 0 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 5303 from cnoeabs.peaks (1.38, 4.41, 62.70 ppm; 3.01 A): 1 out of 8 assignments used, quality = 1.00: * QG2 THR 121 + HA THR 121 OK 100 100 100 100 2.5-2.7 5309=100, 5308/3.0=43...(13) HG LEU 59 - HA THR 121 far 0 71 0 - 6.1-8.1 HB3 LEU 93 - HA SER 113 far 0 44 0 - 6.3-7.0 HB2 LEU 111 - HA SER 113 far 0 39 0 - 7.1-8.2 HB VAL 110 - HA SER 113 far 0 35 0 - 7.4-8.1 HB3 LEU 59 - HA THR 121 far 0 60 0 - 8.0-10.5 QG2 THR 121 - HA SER 113 far 0 45 0 - 8.2-9.0 HB3 LEU 93 - HA THR 121 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 5304 from cnoeabs.peaks (7.69, 4.56, 69.65 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HB THR 121 OK 100 100 100 100 3.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 5305 from cnoeabs.peaks (4.41, 4.56, 69.65 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 121 + HB THR 121 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 5306 from cnoeabs.peaks (4.56, 4.56, 69.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + HB THR 121 OK 100 100 - 100 Peak 5307 from cnoeabs.peaks (1.38, 4.56, 69.65 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 121 + HB THR 121 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 59 - HB THR 121 far 0 71 0 - 5.3-7.3 HB3 LEU 59 - HB THR 121 far 0 60 0 - 7.2-9.8 HB3 LEU 93 - HB THR 121 far 0 99 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 5308 from cnoeabs.peaks (7.69, 1.38, 22.16 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + QG2 THR 121 OK 100 100 100 100 1.9-2.1 1399=96, 624/627=63...(15) Violated in 0 structures by 0.00 A. Peak 5309 from cnoeabs.peaks (4.41, 1.38, 22.16 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 121 + QG2 THR 121 OK 100 100 100 100 2.5-2.7 5303=97, 3.0/5308=42...(13) HA LEU 93 - QG2 THR 121 far 0 60 0 - 8.2-9.4 HA SER 113 - QG2 THR 121 far 0 60 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 5310 from cnoeabs.peaks (4.56, 1.38, 22.16 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + QG2 THR 121 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 5311 from cnoeabs.peaks (1.38, 1.38, 22.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 121 + QG2 THR 121 OK 100 100 - 100 Peak 5312 from cnoeabs.peaks (7.65, 4.27, 53.98 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + HA ALA 122 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5313 from cnoeabs.peaks (4.27, 4.27, 53.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 122 + HA ALA 122 OK 100 100 - 100 Peak 5314 from cnoeabs.peaks (1.41, 4.27, 53.98 ppm; 2.70 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 122 + HA ALA 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 91 - HA ALA 89 far 0 27 0 - 8.1-8.3 HG LEU 59 - HA ALA 89 far 0 30 0 - 8.3-10.5 HG LEU 59 - HA ALA 122 far 0 97 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 5317 from cnoeabs.peaks (7.65, 1.41, 18.59 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + QB ALA 122 OK 100 100 100 100 2.0-2.2 1402=100, 1525/630=33...(7) H GLU 56 - QB ALA 89 far 0 29 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5318 from cnoeabs.peaks (4.27, 1.41, 18.59 ppm; 2.70 A): 2 out of 11 assignments used, quality = 1.00: * HA ALA 122 + QB ALA 122 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 89 + QB ALA 89 OK 31 31 100 100 2.1-2.1 2.1=100 HA3 GLY 48 - QB ALA 98 far 0 36 0 - 6.1-6.9 HB2 SER 78 - QB ALA 98 far 0 28 0 - 6.7-7.6 HA LEU 58 - QB ALA 122 far 0 87 0 - 7.6-10.0 HA GLN 103 - QB ALA 98 far 0 57 0 - 7.7-8.4 HA GLU 64 - QB ALA 89 far 0 56 0 - 8.3-10.6 HB3 SER 113 - QB ALA 98 far 0 30 0 - 8.7-9.7 HA LEU 114 - QB ALA 122 far 0 73 0 - 9.1-10.0 HA GLU 94 - QB ALA 89 far 0 63 0 - 9.2-9.9 HB THR 19 - QB ALA 122 far 0 76 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 5319 from cnoeabs.peaks (1.41, 1.41, 18.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB ALA 122 + QB ALA 122 OK 100 100 - 100 QB ALA 98 + QB ALA 98 OK 54 54 - 100 QB ALA 89 + QB ALA 89 OK 34 34 - 100 Peak 5322 from cnoeabs.peaks (8.16, 4.63, 54.44 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA ASP 123 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5323 from cnoeabs.peaks (4.63, 4.63, 54.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + HA ASP 123 OK 100 100 - 100 Peak 5324 from cnoeabs.peaks (2.75, 4.63, 54.44 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HA ASP 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5325 from cnoeabs.peaks (2.66, 4.63, 54.44 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HA ASP 123 OK 100 100 100 100 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5326 from cnoeabs.peaks (8.16, 2.75, 40.70 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HB2 ASP 123 OK 100 100 100 100 2.2-3.5 1407=100, 1408/1.8=80...(5) Violated in 2 structures by 0.01 A. Peak 5327 from cnoeabs.peaks (4.63, 2.75, 40.70 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + HB2 ASP 123 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5328 from cnoeabs.peaks (2.75, 2.75, 40.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HB2 ASP 123 OK 100 100 - 100 Peak 5329 from cnoeabs.peaks (2.66, 2.75, 40.70 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HB2 ASP 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 5330 from cnoeabs.peaks (8.16, 2.66, 40.70 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HB3 ASP 123 OK 100 100 100 100 2.2-3.3 1408=100, 1407/1.8=73...(6) Violated in 0 structures by 0.00 A. Peak 5331 from cnoeabs.peaks (4.63, 2.66, 40.70 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 123 + HB3 ASP 123 OK 100 100 100 100 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 5332 from cnoeabs.peaks (2.75, 2.66, 40.70 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HB3 ASP 123 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 5333 from cnoeabs.peaks (2.66, 2.66, 40.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HB3 ASP 123 OK 100 100 - 100 Peak 5334 from cnoeabs.peaks (7.78, 4.14, 62.07 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 124 + HA ILE 124 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 48 - HA SER 78 far 0 55 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5335 from cnoeabs.peaks (4.14, 4.14, 62.07 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 124 + HA ILE 124 OK 100 100 - 100 HA SER 78 + HA SER 78 OK 34 34 - 100 Peak 5336 from cnoeabs.peaks (1.98, 4.14, 62.07 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 124 + HA ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5337 from cnoeabs.peaks (0.96, 4.14, 62.07 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 124 + HA ILE 124 OK 100 100 100 100 2.3-2.4 5349=92, 1412/3.0=41...(16) HG3 LYS 65 - HA SER 78 far 0 40 0 - 6.3-10.8 HG2 LYS 65 - HA SER 78 far 0 40 0 - 6.9-11.4 QD1 ILE 63 - HA SER 78 far 0 49 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 5338 from cnoeabs.peaks (1.55, 4.14, 62.07 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 124 + HA ILE 124 OK 100 100 100 100 3.1-3.2 1.8/5339=81, 5356=77...(15) HG2 ARG 81 - HA SER 78 poor 10 32 30 - 2.8-6.1 HG3 ARG 81 - HA SER 78 far 5 32 15 - 2.7-6.0 HB3 LYS 65 - HA SER 78 far 0 59 0 - 7.1-11.7 HB2 LYS 65 - HA SER 78 far 0 59 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 5339 from cnoeabs.peaks (1.24, 4.14, 62.07 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 124 + HA ILE 124 OK 100 100 100 100 2.5-2.5 5363=80, 1.8/5338=62...(15) QD1 ILE 80 - HA SER 78 far 0 30 0 - 5.6-6.2 QG2 ILE 80 - HA SER 78 far 0 32 0 - 6.1-6.5 HG LEU 77 - HA SER 78 far 0 61 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 5340 from cnoeabs.peaks (0.89, 4.14, 62.07 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 124 + HA ILE 124 OK 100 100 100 100 3.8-3.8 5370=91, 2.1/5339=81...(15) QD2 LEU 126 - HA ILE 124 far 0 92 0 - 5.1-7.1 HG13 ILE 80 - HA SER 78 far 0 48 0 - 5.5-7.9 QD1 LEU 126 - HA ILE 124 far 0 81 0 - 6.0-7.3 QD2 LEU 59 - HA ILE 124 far 0 100 0 - 6.3-9.1 QD1 LEU 117 - HA ILE 124 far 0 78 0 - 8.7-10.5 QG1 VAL 49 - HA SER 78 far 0 61 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 5341 from cnoeabs.peaks (7.78, 1.98, 38.44 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HB ILE 124 OK 100 100 100 100 2.5-2.7 1411=100, 1412/2.1=58...(17) Violated in 0 structures by 0.00 A. Peak 5342 from cnoeabs.peaks (4.14, 1.98, 38.44 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 124 + HB ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5343 from cnoeabs.peaks (1.98, 1.98, 38.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 124 + HB ILE 124 OK 100 100 - 100 Peak 5344 from cnoeabs.peaks (0.96, 1.98, 38.44 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 124 + HB ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 - HB ILE 124 far 0 76 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 5345 from cnoeabs.peaks (1.55, 1.98, 38.44 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 124 + HB ILE 124 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 5346 from cnoeabs.peaks (1.24, 1.98, 38.44 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + HB ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5347 from cnoeabs.peaks (0.89, 1.98, 38.44 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + HB ILE 124 OK 100 100 100 100 2.4-2.4 3.2=100 QD2 LEU 126 + HB ILE 124 OK 30 92 80 40 2.9-4.8 1425/8128=23, 643/639=8...(6) QD1 LEU 126 - HB ILE 124 poor 18 81 45 50 3.6-5.6 4.7/8128=22...(8) QD2 LEU 59 - HB ILE 124 far 0 100 0 - 4.4-7.7 QD1 LEU 117 - HB ILE 124 far 0 78 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 5348 from cnoeabs.peaks (7.78, 0.96, 17.23 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + QG2 ILE 124 OK 100 100 100 100 3.8-3.8 1412=100, 1411/2.1=81...(17) Violated in 20 structures by 0.23 A. Peak 5349 from cnoeabs.peaks (4.14, 0.96, 17.23 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.3-2.4 5337=100, 3.0/1412=44...(16) HA GLU 56 - QG2 ILE 124 far 0 63 0 - 9.5-12.7 HA ARG 57 - QG2 ILE 124 far 0 65 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 5350 from cnoeabs.peaks (1.98, 0.96, 17.23 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 60 - QG2 ILE 124 far 0 97 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 5351 from cnoeabs.peaks (0.96, 0.96, 17.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 124 + QG2 ILE 124 OK 100 100 - 100 Peak 5352 from cnoeabs.peaks (1.55, 0.96, 17.23 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + QG2 ILE 124 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 ARG 57 - QG2 ILE 124 far 0 63 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 5353 from cnoeabs.peaks (1.24, 0.96, 17.23 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 5354 from cnoeabs.peaks (0.89, 0.96, 17.23 ppm; 5.09 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + QG2 ILE 124 OK 100 100 100 100 2.0-2.0 3.2=100 QD1 LEU 126 + QG2 ILE 124 OK 51 81 95 66 4.3-6.2 8079/8125=24...(7) QD2 LEU 126 + QG2 ILE 124 OK 45 92 100 49 2.8-5.2 5347/2.1=20, 643/640=19...(5) QD2 LEU 59 - QG2 ILE 124 lone 1 100 90 1 3.3-6.2 QD1 LEU 117 - QG2 ILE 124 far 0 78 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 5355 from cnoeabs.peaks (7.78, 1.55, 27.37 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HG12 ILE 124 OK 100 100 100 100 1.9-2.2 1413=100, 1414/1.8=74...(17) Violated in 0 structures by 0.00 A. Peak 5356 from cnoeabs.peaks (4.14, 1.55, 27.37 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HA ILE 124 + HG12 ILE 124 OK 100 100 100 100 3.1-3.2 5338=99, 5339/1.8=80...(15) HA ARG 57 + HG2 ARG 57 OK 29 29 100 100 2.6-3.2 3.6=99, 3296/1.8=42...(20) HA GLU 56 - HG2 ARG 57 far 0 28 0 - 5.4-7.3 HA3 GLY 25 - HG2 ARG 57 far 0 29 0 - 5.7-7.7 HA PHE 83 - HG2 ARG 57 far 0 53 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 5357 from cnoeabs.peaks (1.98, 1.55, 27.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 124 + HG12 ILE 124 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 LEU 55 - HG2 ARG 57 far 0 42 0 - 6.1-9.7 HG2 PRO 60 - HG2 ARG 57 far 0 51 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 5358 from cnoeabs.peaks (0.96, 1.55, 27.37 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 124 + HG12 ILE 124 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 55 - HG2 ARG 57 far 0 35 0 - 6.3-8.4 QD1 ILE 63 - HG2 ARG 57 far 0 43 0 - 7.5-10.4 QD1 LEU 55 - HG12 ILE 124 far 0 76 0 - 8.2-9.8 QG2 ILE 124 - HG2 ARG 57 far 0 55 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 5359 from cnoeabs.peaks (1.55, 1.55, 27.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + HG12 ILE 124 OK 100 100 - 100 HG2 ARG 57 + HG2 ARG 57 OK 28 28 - 100 Peak 5360 from cnoeabs.peaks (1.24, 1.55, 27.37 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 124 + HG12 ILE 124 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 24 - HG2 ARG 57 far 0 38 0 - 3.5-4.0 Violated in 0 structures by 0.00 A. Peak 5361 from cnoeabs.peaks (0.89, 1.55, 27.37 ppm; 3.03 A): 1 out of 11 assignments used, quality = 1.00: * QD1 ILE 124 + HG12 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 126 - HG12 ILE 124 far 0 81 0 - 4.5-6.4 QD2 LEU 126 - HG12 ILE 124 far 0 92 0 - 4.7-6.2 QD2 LEU 59 - HG12 ILE 124 far 0 100 0 - 4.8-7.1 QD2 LEU 126 - HG2 ARG 57 far 0 46 0 - 5.7-11.3 QD1 LEU 117 - HG2 ARG 57 far 0 37 0 - 6.3-8.5 QD1 LEU 117 - HG12 ILE 124 far 0 78 0 - 6.3-7.8 QD1 LEU 126 - HG2 ARG 57 far 0 38 0 - 6.5-10.6 QD2 LEU 59 - HG2 ARG 57 far 0 54 0 - 7.4-8.7 QG1 VAL 49 - HG2 ARG 57 far 0 54 0 - 7.5-11.2 QD1 ILE 124 - HG2 ARG 57 far 0 55 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 5362 from cnoeabs.peaks (7.78, 1.24, 27.37 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HG13 ILE 124 OK 100 100 100 100 3.0-3.3 1414=100, 1413/1.8=79...(14) Violated in 0 structures by 0.00 A. Peak 5363 from cnoeabs.peaks (4.14, 1.24, 27.37 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 124 + HG13 ILE 124 OK 100 100 100 100 2.5-2.5 5339=100, 5338/1.8=72...(15) Violated in 0 structures by 0.00 A. Peak 5364 from cnoeabs.peaks (1.98, 1.24, 27.37 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 124 + HG13 ILE 124 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5365 from cnoeabs.peaks (0.96, 1.24, 27.37 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 124 + HG13 ILE 124 OK 100 100 100 100 2.4-2.5 3.2=100 QD1 LEU 55 - HG13 ILE 124 far 0 76 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 5366 from cnoeabs.peaks (1.55, 1.24, 27.37 ppm; 2.47 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 124 + HG13 ILE 124 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 5367 from cnoeabs.peaks (1.24, 1.24, 27.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + HG13 ILE 124 OK 100 100 - 100 Peak 5368 from cnoeabs.peaks (0.89, 1.24, 27.37 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 124 + HG13 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 59 - HG13 ILE 124 far 0 100 0 - 5.1-7.2 QD2 LEU 126 - HG13 ILE 124 far 0 92 0 - 5.1-7.2 QD1 LEU 126 - HG13 ILE 124 far 0 81 0 - 5.7-7.7 QD1 LEU 117 - HG13 ILE 124 far 0 78 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 5369 from cnoeabs.peaks (7.78, 0.89, 13.31 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + QD1 ILE 124 OK 100 100 100 100 3.6-3.7 1413/2.1=89, 1414/2.1=88...(15) Violated in 0 structures by 0.00 A. Peak 5370 from cnoeabs.peaks (4.14, 0.89, 13.31 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 124 + QD1 ILE 124 OK 100 100 100 100 3.8-3.8 5340=100, 5339/2.1=84...(15) HA GLU 56 - QD1 ILE 124 far 0 63 0 - 8.9-10.5 HA ARG 57 - QD1 ILE 124 far 0 65 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 5371 from cnoeabs.peaks (1.98, 0.89, 13.31 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.4-2.4 3.2=93, 3.0/5340=38...(12) HG2 PRO 60 - QD1 ILE 124 far 0 97 0 - 7.9-9.8 HB2 LEU 55 - QD1 ILE 124 far 0 87 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5372 from cnoeabs.peaks (0.96, 0.89, 13.31 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.0-2.0 3.2=100 QD1 LEU 55 - QD1 ILE 124 far 0 76 0 - 5.5-7.1 QD1 ILE 63 - QD1 ILE 124 far 0 89 0 - 9.0-11.1 QG2 THR 95 - QD1 ILE 124 far 0 89 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 5373 from cnoeabs.peaks (1.55, 0.89, 13.31 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 57 - QD1 ILE 124 far 0 63 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 5374 from cnoeabs.peaks (1.24, 0.89, 13.31 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 124 + QD1 ILE 124 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 5375 from cnoeabs.peaks (0.89, 0.89, 13.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 124 + QD1 ILE 124 OK 100 100 - 100 Peak 5376 from cnoeabs.peaks (8.32, 3.95, 45.33 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-2.5 3.0=100 H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.9-3.0 3.0=100 H ILE 22 - HA2 GLY 25 far 0 33 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 5377 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 * HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Peak 5378 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Reference assignment not found: HA3 GLY 125 - HA2 GLY 125 Peak 5379 from cnoeabs.peaks (8.32, 3.95, 45.33 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: H GLY 125 + HA2 GLY 125 OK 100 100 100 100 2.3-2.5 3.0=100 * H GLY 125 + HA3 GLY 125 OK 100 100 100 100 2.9-3.0 3.0=100 H ILE 22 - HA2 GLY 25 far 0 33 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 5380 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Reference assignment not found: HA2 GLY 125 - HA3 GLY 125 Peak 5381 from cnoeabs.peaks (3.95, 3.95, 45.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA3 GLY 125 + HA3 GLY 125 OK 100 100 - 100 HA2 GLY 125 + HA2 GLY 125 OK 100 100 - 100 HA2 GLY 25 + HA2 GLY 25 OK 38 38 - 100 Peak 5382 from cnoeabs.peaks (7.72, 4.21, 56.20 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 126 + HA LEU 126 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 91 - HA ARG 92 far 0 51 0 - 4.6-4.7 H SER 90 - HA ARG 92 far 0 75 0 - 5.1-5.3 H LEU 58 - HA LEU 126 far 0 100 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 5383 from cnoeabs.peaks (4.21, 4.21, 56.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 126 + HA LEU 126 OK 100 100 - 100 HA ARG 92 + HA ARG 92 OK 49 49 - 100 Peak 5384 from cnoeabs.peaks (1.60, 4.21, 56.20 ppm; 2.92 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.4-2.7 3.0=95, 3.1/5388=42...(25) * HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 3.0-3.0 3.0=95, 3.1/5388=42...(25) HG LEU 126 + HA LEU 126 OK 97 99 100 98 2.6-3.2 2.1/5388=57, 5404=47...(22) HG2 ARG 57 - HA LEU 126 far 0 78 0 - 8.7-16.4 Violated in 0 structures by 0.00 A. Peak 5385 from cnoeabs.peaks (1.60, 4.21, 56.20 ppm; 2.92 A): 3 out of 4 assignments used, quality = 1.00: * HB3 LEU 126 + HA LEU 126 OK 100 100 100 100 2.4-2.7 3.0=95, 3.1/5388=42...(25) HB2 LEU 126 + HA LEU 126 OK 100 100 100 100 3.0-3.0 3.0=95, 3.1/5388=42...(25) HG LEU 126 + HA LEU 126 OK 96 99 100 98 2.6-3.2 2.1/5388=57, 5404=46...(22) HG2 ARG 57 - HA LEU 126 far 0 76 0 - 8.7-16.4 Violated in 0 structures by 0.00 A. Peak 5386 from cnoeabs.peaks (1.59, 4.21, 56.20 ppm; 2.92 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 126 + HA LEU 126 OK 99 99 100 100 3.0-3.0 3.0=95, 3.1/5388=42...(25) HB3 LEU 126 + HA LEU 126 OK 98 99 100 100 2.4-2.7 3.0=95, 3.1/5388=42...(25) * HG LEU 126 + HA LEU 126 OK 98 100 100 98 2.6-3.2 2.1/5388=57, 5404=47...(22) HG2 ARG 57 - HA LEU 126 far 0 92 0 - 8.7-16.4 Violated in 0 structures by 0.00 A. Peak 5387 from cnoeabs.peaks (0.91, 4.21, 56.20 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.99: * QD1 LEU 126 + HA LEU 126 OK 99 100 100 99 3.8-3.9 4.0=99 QD1 ILE 124 - HA LEU 126 far 0 81 0 - 5.5-7.0 QD2 LEU 59 - HA LEU 126 far 0 68 0 - 6.9-10.3 QD1 LEU 55 - HA ARG 92 far 0 42 0 - 7.6-8.7 QD1 LEU 117 - HA ARG 92 far 0 75 0 - 8.1-8.6 QD1 ILE 124 - HA ARG 92 far 0 53 0 - 8.3-10.2 QD2 LEU 59 - HA ARG 92 far 0 44 0 - 8.5-9.6 QD1 LEU 117 - HA LEU 126 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 5388 from cnoeabs.peaks (0.87, 4.21, 56.20 ppm; 3.05 A): 1 out of 6 assignments used, quality = 0.99: * QD2 LEU 126 + HA LEU 126 OK 99 100 100 99 2.1-2.6 5418=91, 2.1/5404=45...(19) QD1 ILE 124 - HA LEU 126 far 0 92 0 - 5.5-7.0 QD2 LEU 59 - HA LEU 126 far 0 97 0 - 6.9-10.3 QD2 LEU 55 - HA ARG 92 far 0 48 0 - 7.9-9.0 QD1 ILE 124 - HA ARG 92 far 0 63 0 - 8.3-10.2 QD2 LEU 59 - HA ARG 92 far 0 70 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 5389 from cnoeabs.peaks (7.72, 1.60, 43.04 ppm; 3.04 A): 2 out of 10 assignments used, quality = 1.00: H LEU 126 + HB3 LEU 126 OK 97 100 100 97 3.5-3.8 4.0=44, 5403/3.0=42...(13) * H LEU 126 + HB2 LEU 126 OK 95 100 100 95 2.2-2.7 1422=50, 5403/3.0=42...(13) H LEU 58 - HB2 LEU 59 far 0 70 0 - 4.6-5.1 H LEU 91 - HB2 LEU 59 far 0 48 0 - 5.8-7.8 H SER 90 - HB2 LEU 59 far 0 70 0 - 6.0-7.1 H LEU 58 - HB3 LEU 126 far 0 100 0 - 8.0-12.5 H LEU 58 - HB2 LEU 126 far 0 100 0 - 9.4-13.0 H ASN 118 - HB2 LEU 59 far 0 63 0 - 9.6-11.9 H ASN 118 - HB2 LEU 126 far 0 96 0 - 9.8-11.6 H ASN 118 - HB3 LEU 126 far 0 96 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 5390 from cnoeabs.peaks (4.21, 1.60, 43.04 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.4-2.7 3.0=100 * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 61 - HB2 LEU 59 far 0 59 0 - 6.3-7.4 HA CYS 52 - HB2 LEU 59 far 0 62 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 5391 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 48 48 - 100 Peak 5392 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 50 50 - 100 Reference assignment not found: HB3 LEU 126 - HB2 LEU 126 Peak 5393 from cnoeabs.peaks (1.59, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 126 + HB2 LEU 126 OK 99 99 - 100 HB3 LEU 126 + HB3 LEU 126 OK 99 99 - 100 HB2 LEU 59 + HB2 LEU 59 OK 35 35 - 100 Reference assignment not found: HG LEU 126 - HB2 LEU 126 Peak 5394 from cnoeabs.peaks (0.91, 1.60, 43.04 ppm; 2.85 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 97 100 100 97 2.0-2.4 3.1=75, 5387/3.0=30...(17) QD1 LEU 126 + HB3 LEU 126 OK 97 100 100 97 2.3-2.7 3.1=75, 5387/3.0=30...(17) QD2 LEU 59 + HB2 LEU 59 OK 38 41 100 94 2.3-3.2 3.2=74, 3427/1.8=37...(8) QD1 LEU 55 + HB2 LEU 59 OK 24 39 100 61 1.9-2.8 ~8298=16, 2.1/7077=12...(11) QD1 LEU 117 - HB2 LEU 59 far 0 70 0 - 4.0-5.7 QD1 ILE 124 - HB2 LEU 126 far 0 81 0 - 5.8-7.6 QD1 ILE 124 - HB2 LEU 59 far 0 50 0 - 5.9-8.3 QD1 ILE 124 - HB3 LEU 126 far 0 81 0 - 6.0-7.7 QD2 LEU 59 - HB3 LEU 126 far 0 68 0 - 7.2-10.4 QD2 LEU 59 - HB2 LEU 126 far 0 68 0 - 7.7-10.4 QD1 LEU 126 - HB2 LEU 59 far 0 70 0 - 7.8-10.9 QD1 LEU 117 - HB3 LEU 126 far 0 100 0 - 8.1-10.8 QD1 LEU 117 - HB2 LEU 126 far 0 100 0 - 8.5-10.4 QD1 LEU 55 - HB3 LEU 126 far 0 65 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 5395 from cnoeabs.peaks (0.87, 1.60, 43.04 ppm; 2.96 A): 3 out of 11 assignments used, quality = 1.00: QD2 LEU 126 + HB3 LEU 126 OK 99 100 100 99 2.0-2.3 3.1=84, 5388/3.0=45...(16) * QD2 LEU 126 + HB2 LEU 126 OK 99 100 100 99 3.1-3.2 3.1=84, 5388/3.0=45...(16) QD2 LEU 59 + HB2 LEU 59 OK 64 65 100 98 2.3-3.2 3.2=82, 3427/1.8=56...(8) QD2 LEU 55 - HB2 LEU 59 far 2 44 5 - 3.7-5.1 QD1 ILE 124 - HB2 LEU 126 far 0 92 0 - 5.8-7.6 QD1 ILE 124 - HB2 LEU 59 far 0 59 0 - 5.9-8.3 QD1 ILE 124 - HB3 LEU 126 far 0 92 0 - 6.0-7.7 QD2 LEU 126 - HB2 LEU 59 far 0 70 0 - 7.1-10.6 QD2 LEU 59 - HB3 LEU 126 far 0 97 0 - 7.2-10.4 QD2 LEU 59 - HB2 LEU 126 far 0 97 0 - 7.7-10.4 QD2 LEU 114 - HB2 LEU 59 far 0 51 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5396 from cnoeabs.peaks (7.72, 1.60, 43.04 ppm; 3.04 A): 2 out of 10 assignments used, quality = 1.00: * H LEU 126 + HB3 LEU 126 OK 97 100 100 97 3.5-3.8 4.0=44, 5403/3.0=42...(13) H LEU 126 + HB2 LEU 126 OK 95 100 100 95 2.2-2.7 1422=50, 5403/3.0=42...(13) H LEU 58 - HB2 LEU 59 far 0 72 0 - 4.6-5.1 H LEU 91 - HB2 LEU 59 far 0 50 0 - 5.8-7.8 H SER 90 - HB2 LEU 59 far 0 72 0 - 6.0-7.1 H LEU 58 - HB3 LEU 126 far 0 100 0 - 8.0-12.5 H LEU 58 - HB2 LEU 126 far 0 100 0 - 9.4-13.0 H ASN 118 - HB2 LEU 59 far 0 65 0 - 9.6-11.9 H ASN 118 - HB2 LEU 126 far 0 96 0 - 9.8-11.6 H ASN 118 - HB3 LEU 126 far 0 96 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 5397 from cnoeabs.peaks (4.21, 1.60, 43.04 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.4-2.7 3.0=100 HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA3 GLY 61 - HB2 LEU 59 far 0 61 0 - 6.3-7.4 HA CYS 52 - HB2 LEU 59 far 0 64 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 5398 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 50 50 - 100 Reference assignment not found: HB2 LEU 126 - HB3 LEU 126 Peak 5399 from cnoeabs.peaks (1.60, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LEU 126 + HB3 LEU 126 OK 100 100 - 100 HB2 LEU 126 + HB2 LEU 126 OK 100 100 - 100 HB2 LEU 59 + HB2 LEU 59 OK 51 51 - 100 Peak 5400 from cnoeabs.peaks (1.59, 1.60, 43.04 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 LEU 126 + HB2 LEU 126 OK 99 99 - 100 HB3 LEU 126 + HB3 LEU 126 OK 99 99 - 100 HB2 LEU 59 + HB2 LEU 59 OK 36 36 - 100 Reference assignment not found: HG LEU 126 - HB3 LEU 126 Peak 5401 from cnoeabs.peaks (0.91, 1.60, 43.04 ppm; 2.85 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 97 100 100 97 2.3-2.7 3.1=75, 5387/3.0=30...(17) QD1 LEU 126 + HB2 LEU 126 OK 97 100 100 97 2.0-2.4 3.1=75, 5387/3.0=30...(17) QD2 LEU 59 + HB2 LEU 59 OK 40 42 100 94 2.3-3.2 3.2=74, 3427/1.8=37...(8) QD1 LEU 55 + HB2 LEU 59 OK 25 40 100 62 1.9-2.8 ~8298=16, 2.1/7077=13...(11) QD1 LEU 117 - HB2 LEU 59 far 0 73 0 - 4.0-5.7 QD1 ILE 124 - HB2 LEU 126 far 0 81 0 - 5.8-7.6 QD1 ILE 124 - HB2 LEU 59 far 0 51 0 - 5.9-8.3 QD1 ILE 124 - HB3 LEU 126 far 0 81 0 - 6.0-7.7 QD2 LEU 59 - HB3 LEU 126 far 0 68 0 - 7.2-10.4 QD2 LEU 59 - HB2 LEU 126 far 0 68 0 - 7.7-10.4 QD1 LEU 126 - HB2 LEU 59 far 0 73 0 - 7.8-10.9 QD1 LEU 117 - HB3 LEU 126 far 0 100 0 - 8.1-10.8 QD1 LEU 117 - HB2 LEU 126 far 0 100 0 - 8.5-10.4 QD1 LEU 55 - HB3 LEU 126 far 0 65 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 5402 from cnoeabs.peaks (0.87, 1.60, 43.04 ppm; 2.96 A): 3 out of 11 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 99 100 100 99 2.0-2.3 3.1=84, 5388/3.0=45...(16) QD2 LEU 126 + HB2 LEU 126 OK 99 100 100 99 3.1-3.2 3.1=84, 5388/3.0=45...(16) QD2 LEU 59 + HB2 LEU 59 OK 66 67 100 98 2.3-3.2 3.2=82, 3427/1.8=56...(8) QD2 LEU 55 - HB2 LEU 59 far 2 46 5 - 3.7-5.1 QD1 ILE 124 - HB2 LEU 126 far 0 92 0 - 5.8-7.6 QD1 ILE 124 - HB2 LEU 59 far 0 61 0 - 5.9-8.3 QD1 ILE 124 - HB3 LEU 126 far 0 92 0 - 6.0-7.7 QD2 LEU 126 - HB2 LEU 59 far 0 73 0 - 7.1-10.6 QD2 LEU 59 - HB3 LEU 126 far 0 97 0 - 7.2-10.4 QD2 LEU 59 - HB2 LEU 126 far 0 97 0 - 7.7-10.4 QD2 LEU 114 - HB2 LEU 59 far 0 53 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5403 from cnoeabs.peaks (7.72, 1.59, 26.99 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 126 + HG LEU 126 OK 99 100 100 99 2.0-2.9 1424/2.1=53, 1423=51...(14) H LEU 58 - HG2 ARG 57 far 8 78 10 - 4.1-4.5 H LEU 58 - HG LEU 126 far 0 100 0 - 8.2-11.4 H ASN 118 - HG LEU 126 far 0 96 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 5404 from cnoeabs.peaks (4.21, 1.59, 26.99 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.6-3.2 5388/2.1=85, 4.3=68...(24) HA VAL 26 - HG2 ARG 57 far 0 70 0 - 4.8-8.1 HA CYS 52 - HG2 ARG 57 far 0 69 0 - 7.4-11.3 HA ILE 22 - HG2 PRO 30 far 0 69 0 - 8.2-9.1 HA LEU 126 - HG2 ARG 57 far 0 78 0 - 8.7-16.4 HA ILE 22 - HG2 ARG 57 far 0 75 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 5405 from cnoeabs.peaks (1.60, 1.59, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG LEU 126 + HG LEU 126 OK 99 99 - 100 HG2 PRO 30 + HG2 PRO 30 OK 65 65 - 100 HG2 ARG 57 + HG2 ARG 57 OK 54 54 - 100 Reference assignment not found: HB2 LEU 126 - HG LEU 126 Peak 5406 from cnoeabs.peaks (1.60, 1.59, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG LEU 126 + HG LEU 126 OK 99 99 - 100 HG2 PRO 30 + HG2 PRO 30 OK 66 66 - 100 HG2 ARG 57 + HG2 ARG 57 OK 52 52 - 100 Reference assignment not found: HB3 LEU 126 - HG LEU 126 Peak 5407 from cnoeabs.peaks (1.59, 1.59, 26.99 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 126 + HG LEU 126 OK 100 100 - 100 HG2 ARG 57 + HG2 ARG 57 OK 66 66 - 100 HG2 PRO 30 + HG2 PRO 30 OK 56 56 - 100 Peak 5408 from cnoeabs.peaks (0.91, 1.59, 26.99 ppm; 3.19 A): 1 out of 20 assignments used, quality = 1.00: * QD1 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 124 - HG LEU 126 poor 9 81 35 30 3.6-5.6 8119/8081=23, ~5347=4...(4) QG2 ILE 22 - HG2 PRO 30 far 0 59 0 - 5.5-6.7 QD2 LEU 59 - HG LEU 126 far 0 68 0 - 5.9-8.5 QD2 LEU 27 - HG2 PRO 30 far 0 60 0 - 6.0-6.8 QD1 LEU 55 - HG2 ARG 57 far 0 44 0 - 6.3-8.4 QD1 LEU 117 - HG2 ARG 57 far 0 78 0 - 6.3-8.5 QD2 LEU 41 - HG2 PRO 30 far 0 54 0 - 6.3-8.1 QD1 LEU 126 - HG2 ARG 57 far 0 78 0 - 6.5-10.6 QD1 LEU 117 - HG LEU 126 far 0 100 0 - 7.1-9.0 QD1 LEU 27 - HG2 PRO 30 far 0 56 0 - 7.1-8.2 QD2 LEU 59 - HG2 ARG 57 far 0 46 0 - 7.4-8.7 QG1 VAL 49 - HG2 ARG 57 far 0 46 0 - 7.5-11.2 QD1 LEU 41 - HG2 PRO 30 far 0 45 0 - 8.5-10.0 QD2 LEU 27 - HG2 ARG 57 far 0 66 0 - 9.1-11.0 QD1 LEU 55 - HG LEU 126 far 0 65 0 - 9.1-11.3 QD1 LEU 27 - HG2 ARG 57 far 0 61 0 - 9.2-11.6 QD1 ILE 124 - HG2 ARG 57 far 0 56 0 - 9.3-11.7 QG2 ILE 22 - HG2 ARG 57 far 0 65 0 - 9.6-9.9 QG2 VAL 49 - HG2 ARG 57 far 0 70 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 5409 from cnoeabs.peaks (0.87, 1.59, 26.99 ppm; 3.29 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 124 - HG LEU 126 poor 12 92 40 34 3.6-5.6 8119/8081=28, ~5347=4, ~5354=4 QD2 LEU 126 - HG2 ARG 57 far 0 78 0 - 5.7-11.3 QD2 LEU 59 - HG LEU 126 far 0 97 0 - 5.9-8.5 QD2 LEU 41 - HG2 PRO 30 far 0 57 0 - 6.3-8.1 QD2 LEU 55 - HG2 ARG 57 far 0 50 0 - 7.2-9.9 QD2 LEU 59 - HG2 ARG 57 far 0 73 0 - 7.4-8.7 QG1 VAL 49 - HG2 ARG 57 far 0 73 0 - 7.5-11.2 QD2 LEU 114 - HG2 ARG 57 far 0 58 0 - 8.1-11.4 QD1 ILE 124 - HG2 ARG 57 far 0 66 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 5410 from cnoeabs.peaks (7.72, 0.91, 25.16 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 126 + QD1 LEU 126 OK 100 100 100 100 3.0-3.8 4.7=100 H ASN 118 - QD1 LEU 126 far 0 96 0 - 5.9-7.6 H LEU 58 - QD1 LEU 126 far 0 100 0 - 6.0-8.4 H LEU 91 - QD1 LEU 126 far 0 78 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 5411 from cnoeabs.peaks (4.21, 0.91, 25.16 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 3.8-3.9 4.0=100 HA THR 17 - QD1 LEU 126 far 0 68 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 5412 from cnoeabs.peaks (1.60, 0.91, 25.16 ppm; 2.98 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.0-2.4 3.1=86, 3.0/5387=33...(19) HB3 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.3-2.7 3.1=86, 3.0/5387=33...(19) HG LEU 126 + QD1 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 ARG 57 - QD1 LEU 126 far 0 78 0 - 6.5-10.6 HB2 LEU 59 - QD1 LEU 126 far 0 78 0 - 7.8-10.9 HD3 LYS 119 - QD1 LEU 126 far 0 100 0 - 8.3-10.5 HD2 LYS 119 - QD1 LEU 126 far 0 99 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 5413 from cnoeabs.peaks (1.60, 0.91, 25.16 ppm; 2.98 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.0-2.4 3.1=86, 3.0/5387=33...(19) * HB3 LEU 126 + QD1 LEU 126 OK 99 100 100 99 2.3-2.7 3.1=86, 3.0/5387=33...(19) HG LEU 126 + QD1 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 ARG 57 - QD1 LEU 126 far 0 76 0 - 6.5-10.6 HB2 LEU 59 - QD1 LEU 126 far 0 81 0 - 7.8-10.9 HD3 LYS 119 - QD1 LEU 126 far 0 99 0 - 8.3-10.5 HD2 LYS 119 - QD1 LEU 126 far 0 99 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 5414 from cnoeabs.peaks (1.59, 0.91, 25.16 ppm; 2.98 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 126 + QD1 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 126 + QD1 LEU 126 OK 98 99 100 99 2.0-2.4 3.1=86, 3.0/5387=33...(19) HB3 LEU 126 + QD1 LEU 126 OK 98 99 100 99 2.3-2.7 3.1=86, 3.0/5387=33...(19) HG2 ARG 57 - QD1 LEU 126 far 0 92 0 - 6.5-10.6 HB2 LEU 59 - QD1 LEU 126 far 0 60 0 - 7.8-10.9 HD3 LYS 119 - QD1 LEU 126 far 0 100 0 - 8.3-10.5 HD2 LYS 119 - QD1 LEU 126 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 5415 from cnoeabs.peaks (0.91, 0.91, 25.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 126 + QD1 LEU 126 OK 100 100 - 100 Peak 5416 from cnoeabs.peaks (0.87, 0.91, 25.16 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 124 - QD1 LEU 126 far 0 92 0 - 3.5-6.0 QD2 LEU 59 - QD1 LEU 126 far 0 97 0 - 4.8-7.4 QD2 LEU 114 - QD1 LEU 126 far 0 83 0 - 9.1-10.7 QD2 LEU 55 - QD1 LEU 126 far 0 73 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 5417 from cnoeabs.peaks (7.72, 0.87, 22.91 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 126 + QD2 LEU 126 OK 100 100 100 100 3.3-4.1 4.7=100 H LEU 58 - QD2 LEU 126 far 10 100 10 - 5.1-8.8 H ASN 118 - QD2 LEU 126 far 0 96 0 - 7.2-9.8 H LEU 91 - QD2 LEU 126 far 0 78 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 5418 from cnoeabs.peaks (4.21, 0.87, 22.91 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.6 5388=100, 5404/2.1=49...(20) HA THR 17 - QD2 LEU 126 far 0 68 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 5419 from cnoeabs.peaks (1.60, 0.87, 22.91 ppm; 3.01 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.0-2.3 3.1=88, 3.0/5388=47...(18) * HB2 LEU 126 + QD2 LEU 126 OK 99 100 100 99 3.1-3.2 3.1=88, 3.0/5388=47...(18) HG LEU 126 + QD2 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 ARG 57 - QD2 LEU 126 far 0 78 0 - 5.7-11.3 HB2 LEU 59 - QD2 LEU 126 far 0 78 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 5420 from cnoeabs.peaks (1.60, 0.87, 22.91 ppm; 3.01 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.0-2.3 3.1=88, 3.0/5388=47...(18) HB2 LEU 126 + QD2 LEU 126 OK 99 100 100 99 3.1-3.2 3.1=88, 3.0/5388=47...(18) HG LEU 126 + QD2 LEU 126 OK 99 99 100 100 2.1-2.1 2.1=100 HG2 ARG 57 - QD2 LEU 126 far 0 76 0 - 5.7-11.3 HB2 LEU 59 - QD2 LEU 126 far 0 81 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 5421 from cnoeabs.peaks (1.59, 0.87, 22.91 ppm; 3.01 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 126 + QD2 LEU 126 OK 98 99 100 99 3.1-3.2 3.1=88, 3.0/5388=47...(18) HB3 LEU 126 + QD2 LEU 126 OK 98 99 100 99 2.0-2.3 3.1=88, 3.0/5388=47...(18) HG2 ARG 57 - QD2 LEU 126 far 0 92 0 - 5.7-11.3 HB2 LEU 59 - QD2 LEU 126 far 0 60 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 5422 from cnoeabs.peaks (0.91, 0.87, 22.91 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 124 - QD2 LEU 126 far 8 81 10 - 3.1-5.1 QD2 LEU 59 - QD2 LEU 126 far 0 68 0 - 4.1-6.8 QD1 LEU 117 - QD2 LEU 126 far 0 100 0 - 5.0-8.0 QD1 LEU 55 - QD2 LEU 126 far 0 65 0 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 5423 from cnoeabs.peaks (0.87, 0.87, 22.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 126 + QD2 LEU 126 OK 100 100 - 100 Peak 5427 from cnoeabs.peaks (8.21, 4.63, 55.91 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H MET 11 + HA HIS 10 OK 100 100 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5431 from cnoeabs.peaks (8.67, 4.37, 55.90 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 12 + HA MET 11 OK 100 100 100 100 2.1-3.5 10=100, 5.0/1842=29, 5.0/1843=28 Violated in 0 structures by 0.00 A. Peak 5437 from cnoeabs.peaks (8.50, 2.98, 38.58 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * H SER 13 + HB2 ASN 12 OK 100 100 100 100 2.6-4.3 4.6=100 H GLU 38 - HB2 ASN 12 lone 0 83 35 1 4.7-8.0 H PHE 40 - HB2 ASN 12 far 0 96 0 - 8.5-12.0 H GLY 2 - HB2 ASN 12 far 0 95 0 - 8.5-27.4 Violated in 0 structures by 0.00 A. Peak 5438 from cnoeabs.peaks (8.50, 2.88, 38.58 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * H SER 13 + HB3 ASN 12 OK 100 100 100 100 2.5-4.5 4.6=100 H GLU 38 - HB3 ASN 12 far 8 83 10 - 4.8-8.2 H PHE 40 - HB3 ASN 12 far 0 96 0 - 8.6-12.0 H GLY 2 - HB3 ASN 12 far 0 95 0 - 9.7-27.8 Violated in 0 structures by 0.00 A. Peak 5439 from cnoeabs.peaks (8.84, 4.21, 60.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HA SER 13 OK 100 100 100 100 3.4-3.6 3.6=100 H VAL 50 - HA VAL 26 far 0 99 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 5440 from cnoeabs.peaks (8.84, 3.87, 63.11 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HB2 SER 13 OK 100 100 100 100 2.9-4.2 4.5=100 H ASN 108 - HB2 SER 13 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 5441 from cnoeabs.peaks (8.84, 3.76, 63.11 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 14 + HB3 SER 13 OK 100 100 100 100 2.4-4.4 4.5=100 H ASN 108 - HB3 SER 13 far 0 100 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 5442 from cnoeabs.peaks (8.77, 4.02, 55.48 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + HA ALA 14 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5443 from cnoeabs.peaks (8.77, 1.47, 17.70 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 15 + QB ALA 14 OK 100 100 100 100 2.4-2.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 5444 from cnoeabs.peaks (8.45, 3.85, 60.09 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HA GLU 15 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5445 from cnoeabs.peaks (8.45, 2.09, 29.56 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HB2 GLU 15 OK 100 100 100 100 2.3-2.7 31/1.8=81, 4.6=71...(7) Violated in 0 structures by 0.00 A. Peak 5446 from cnoeabs.peaks (8.45, 2.14, 29.56 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 16 + HB3 GLU 15 OK 100 100 100 100 2.8-3.7 31=100, 5445/1.8=80...(5) H GLU 82 - HG12 ILE 80 far 0 66 0 - 5.6-6.4 H LEU 51 - HG12 ILE 80 far 0 36 0 - 5.6-7.0 H TYR 102 - HG12 ILE 80 far 0 32 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 5447 from cnoeabs.peaks (8.45, 2.37, 36.48 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG2 GLU 15 OK 100 100 100 100 4.4-4.9 33/1.8=91, 31/3.0=83...(6) Violated in 4 structures by 0.01 A. Peak 5448 from cnoeabs.peaks (8.45, 2.25, 36.48 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 16 + HG3 GLU 15 OK 100 100 100 100 4.3-4.5 33=100, 31/3.0=74...(7) Violated in 0 structures by 0.00 A. Peak 5449 from cnoeabs.peaks (7.99, 4.03, 58.89 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * H THR 17 + HA GLN 16 OK 100 100 100 100 3.5-3.5 3.6=100 H THR 19 + HA GLN 16 OK 70 73 100 95 3.5-4.1 1550=61, 4.0/5962=49...(6) H LEU 114 - HA LYS 109 far 0 33 0 - 6.8-7.3 H THR 116 - HA LYS 109 far 0 30 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 5450 from cnoeabs.peaks (7.99, 2.08, 28.51 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: H THR 17 + HB3 GLN 16 OK 100 100 100 100 3.0-4.1 4.1=94, 39/3.0=53...(13) * H THR 17 + HB2 GLN 16 OK 100 100 100 100 2.9-4.3 4.1=94, 39/3.0=53...(14) H THR 19 - HB2 GLN 16 far 0 73 0 - 5.5-6.4 H THR 19 - HB3 GLN 16 far 0 73 0 - 5.9-6.5 H THR 116 - HB2 GLN 16 far 0 73 0 - 9.0-11.3 H LEU 114 - HB2 GLN 16 far 0 78 0 - 9.5-11.8 H THR 116 - HB3 GLN 16 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 5451 from cnoeabs.peaks (7.99, 2.08, 28.51 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: * H THR 17 + HB3 GLN 16 OK 100 100 100 100 3.0-4.1 4.1=94, 39/3.0=53...(13) H THR 17 + HB2 GLN 16 OK 100 100 100 100 2.9-4.3 4.1=94, 39/3.0=53...(14) H THR 19 - HB2 GLN 16 far 0 73 0 - 5.5-6.4 H THR 19 - HB3 GLN 16 far 0 73 0 - 5.9-6.5 H THR 116 - HB2 GLN 16 far 0 73 0 - 9.0-11.3 H LEU 114 - HB2 GLN 16 far 0 78 0 - 9.5-11.8 H THR 116 - HB3 GLN 16 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 5452 from cnoeabs.peaks (7.99, 2.30, 33.89 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * H THR 17 + HG2 GLN 16 OK 100 100 100 100 2.0-4.4 38=100, 39/1.8=88...(13) H THR 19 - HG2 GLN 16 far 11 73 15 - 5.4-6.4 H THR 116 - HG2 GLN 16 far 0 73 0 - 7.7-12.2 H LEU 114 - HG2 GLN 16 far 0 78 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 5453 from cnoeabs.peaks (7.99, 2.40, 33.89 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * H THR 17 + HG3 GLN 16 OK 100 100 100 100 2.4-4.4 39=100, 38/1.8=89...(14) H THR 19 - HG3 GLN 16 far 0 73 0 - 6.2-7.5 H THR 116 - HG3 GLN 16 far 0 73 0 - 8.0-10.9 H LEU 114 - HG3 GLN 16 far 0 78 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 5454 from cnoeabs.peaks (8.59, 4.23, 67.21 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + HA THR 17 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5455 from cnoeabs.peaks (8.59, 4.33, 67.65 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + HB THR 17 OK 100 100 100 100 2.7-3.1 44=100, 45/2.1=78...(12) Violated in 0 structures by 0.00 A. Peak 5456 from cnoeabs.peaks (8.59, 1.33, 22.28 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + QG2 THR 17 OK 100 100 100 100 3.4-4.1 45=100, 44/2.1=83...(9) Violated in 0 structures by 0.00 A. Peak 5457 from cnoeabs.peaks (8.02, 3.48, 68.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H THR 19 + HA VAL 18 OK 100 100 100 100 3.6-3.6 3.6=100 H THR 17 + HA VAL 18 OK 56 73 85 90 5.1-5.3 1432/3.0=58, 4.0/6357=50...(4) Violated in 0 structures by 0.00 A. Peak 5458 from cnoeabs.peaks (8.02, 2.36, 31.57 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * H THR 19 + HB VAL 18 OK 100 100 100 100 2.0-2.3 48=100, 50/2.1=67...(10) H THR 17 - HB VAL 18 far 0 73 0 - 4.8-5.0 H THR 17 - HG2 MET 11 far 0 36 0 - 7.3-13.4 H THR 19 - HG2 MET 11 far 0 58 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 5459 from cnoeabs.peaks (8.02, 1.21, 24.60 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * H THR 19 + QG2 VAL 18 OK 100 100 100 100 3.4-3.7 49=100, 48/2.1=85...(11) H THR 17 + QG2 VAL 18 OK 71 73 100 97 3.6-4.2 6328=60, 1432/825=47...(10) H SER 112 - QG2 VAL 18 far 0 92 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 5460 from cnoeabs.peaks (8.02, 0.98, 21.91 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * H THR 19 + QG1 VAL 18 OK 100 100 100 100 2.9-3.2 50=100, 48/2.1=84...(9) H THR 17 - QG1 VAL 18 far 0 73 0 - 5.8-6.0 H THR 116 - QD2 LEU 58 far 0 93 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 5461 from cnoeabs.peaks (8.28, 3.84, 66.74 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA THR 19 OK 100 100 100 100 3.4-3.5 3.6=100 H ILE 22 + HA THR 19 OK 73 73 100 99 3.3-3.6 1565=73, 3.9/5982=58...(10) Violated in 0 structures by 0.00 A. Peak 5462 from cnoeabs.peaks (8.28, 4.25, 68.61 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.98: * H TRP 20 + HB THR 19 OK 98 100 100 98 2.8-3.8 54/2.1=66, 4.4=60...(9) H ILE 22 - HB THR 19 far 0 73 0 - 5.4-5.9 Violated in 2 structures by 0.01 A. Peak 5463 from cnoeabs.peaks (8.28, 1.26, 21.73 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 20 + QG2 THR 19 OK 100 100 100 100 2.3-4.0 54=95, 5462/2.1=70...(6) H ILE 22 + QG2 THR 19 OK 41 73 65 86 4.4-4.9 4.0/6375=39...(6) Violated in 0 structures by 0.00 A. Peak 5464 from cnoeabs.peaks (8.21, 4.60, 59.75 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HA TRP 20 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5465 from cnoeabs.peaks (8.21, 3.70, 28.23 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HB2 TRP 20 OK 100 100 100 100 2.6-4.1 57=100, 58/1.8=84...(8) Violated in 0 structures by 0.00 A. Peak 5466 from cnoeabs.peaks (8.21, 3.22, 28.23 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HB3 TRP 20 OK 100 100 100 100 2.6-4.1 58=100, 57/1.8=86...(8) Violated in 0 structures by 0.00 A. Peak 5472 from cnoeabs.peaks (8.30, 3.38, 57.72 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA LEU 21 OK 100 100 100 100 3.5-3.6 3.6=100 H TRP 20 + HA LEU 21 OK 58 73 95 84 5.1-5.4 1435/3.0=60...(5) Violated in 0 structures by 0.00 A. Peak 5473 from cnoeabs.peaks (8.30, 1.93, 41.51 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 22 + HB2 LEU 21 OK 100 100 100 100 2.5-3.8 4.6=100 H CYS 87 + HB2 LEU 84 OK 21 63 35 94 5.2-6.2 1702/3.0=73, 7529/3.1=56 H TRP 20 - HB2 LEU 21 poor 15 73 20 - 4.5-6.3 Violated in 0 structures by 0.00 A. Peak 5474 from cnoeabs.peaks (8.30, 1.05, 41.51 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HB3 LEU 21 OK 100 100 100 100 2.4-3.5 4.6=100 H TRP 20 + HB3 LEU 21 OK 52 73 80 88 4.5-6.0 1435/3.8=56, 6380/3.0=39...(5) Violated in 0 structures by 0.00 A. Peak 5476 from cnoeabs.peaks (8.30, 0.65, 26.22 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + QD1 LEU 21 OK 100 100 100 100 4.1-4.8 5477/2.1=74, 5.0=71...(14) H TRP 20 + QD1 LEU 21 OK 61 73 90 92 4.7-5.5 4.7/2126=52, 6380/2.1=40...(8) Violated in 0 structures by 0.00 A. Peak 5477 from cnoeabs.peaks (8.30, 0.23, 23.90 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 22 + QD2 LEU 21 OK 100 100 100 100 4.6-4.8 3.6/2134=77, 71=74...(13) H TRP 20 - QD2 LEU 21 far 0 73 0 - 5.5-5.8 Violated in 20 structures by 0.30 A. Peak 5478 from cnoeabs.peaks (8.74, 4.21, 64.47 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HA ILE 22 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5479 from cnoeabs.peaks (8.74, 1.91, 38.29 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HB ILE 22 OK 100 100 100 100 2.0-2.1 74=100, 75/2.1=80...(12) Violated in 0 structures by 0.00 A. Peak 5480 from cnoeabs.peaks (8.74, 0.92, 16.87 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + QG2 ILE 22 OK 100 100 100 100 3.1-3.4 75=100, 74/2.1=83...(13) Violated in 0 structures by 0.00 A. Peak 5483 from cnoeabs.peaks (8.74, 0.80, 14.61 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * H THR 23 + QD1 ILE 22 OK 100 100 100 100 4.2-4.3 78=100, 75/2178=88...(11) H GLU 15 - QD1 ILE 22 far 0 71 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 5484 from cnoeabs.peaks (8.09, 3.94, 66.69 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA THR 23 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5485 from cnoeabs.peaks (8.09, 4.51, 68.54 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HB THR 23 OK 100 100 100 100 4.0-4.2 81=100, 5486/2.1=72...(7) Violated in 20 structures by 0.24 A. Peak 5486 from cnoeabs.peaks (8.09, 1.32, 21.20 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + QG2 THR 23 OK 100 100 100 100 1.9-2.3 82=97, 81/2.1=71...(14) Violated in 0 structures by 0.00 A. Peak 5487 from cnoeabs.peaks (7.82, 4.10, 55.54 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HA LEU 24 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5488 from cnoeabs.peaks (7.82, 1.51, 43.84 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + HB2 LEU 24 OK 100 100 100 100 3.0-3.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 5491 from cnoeabs.peaks (7.82, 0.66, 22.40 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 25 + QD2 LEU 24 OK 100 100 100 100 4.6-4.7 88=100, 3.6/2199=93...(10) Violated in 0 structures by 0.00 A. Peak 5493 from cnoeabs.peaks (7.25, 3.94, 44.97 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 26 + HA2 GLY 25 OK 100 100 100 100 2.8-3.5 3.6=100 HE ARG 57 - HA2 GLY 25 poor 12 93 60 21 2.8-7.0 5494/1.8=10, 2257/6486=7 Violated in 0 structures by 0.00 A. Peak 5494 from cnoeabs.peaks (7.25, 4.11, 44.97 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 26 + HA3 GLY 25 OK 100 100 100 100 2.8-3.5 3.6=100 HE ARG 57 - HA3 GLY 25 poor 15 93 45 35 4.2-7.4 5493/1.8=8, 2257/6504=7...(7) QE PHE 40 - HA3 GLY 25 far 0 60 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 5495 from cnoeabs.peaks (6.76, 4.22, 60.97 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + HA VAL 26 OK 100 100 100 100 3.4-3.5 3.6=100 HZ PHE 107 - HA SER 13 far 0 99 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 5496 from cnoeabs.peaks (6.76, 2.19, 31.17 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 27 + HB VAL 26 OK 100 100 100 100 3.8-4.2 4.4=100 HZ PHE 107 - HB3 PRO 37 poor 16 82 20 - 5.6-8.3 H LEU 27 - HB VAL 49 far 0 82 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 5497 from cnoeabs.peaks (6.76, 0.63, 20.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 27 + QG2 VAL 26 OK 100 100 100 100 2.0-2.6 4.1=78, 93/2252=68...(18) HZ PHE 107 - QG2 VAL 26 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 5498 from cnoeabs.peaks (6.76, 0.61, 21.38 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 27 + QG1 VAL 26 OK 100 100 100 100 3.9-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 5499 from cnoeabs.peaks (8.50, 4.54, 52.61 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HA LEU 27 OK 100 100 100 100 2.2-2.3 99=100, 5503/2291=43...(9) Violated in 0 structures by 0.00 A. Peak 5500 from cnoeabs.peaks (8.50, 1.40, 47.11 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 28 + HB2 LEU 27 OK 100 100 100 100 3.8-4.1 4.3=100 H LYS 31 - HB2 LEU 27 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 5501 from cnoeabs.peaks (8.50, 1.01, 47.11 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HB3 LEU 27 OK 100 100 100 100 3.8-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (8.50, 1.65, 26.55 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 28 + HG LEU 27 OK 100 100 100 100 2.3-3.1 102=100, 5503/2.1=91...(10) H LYS 31 - HG LEU 27 far 0 100 0 - 7.9-10.0 H PHE 40 - HG LEU 27 far 0 97 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (8.50, 0.93, 24.23 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * H GLU 28 + QD1 LEU 27 OK 100 100 100 100 1.9-2.4 103=63, 102/2.1=56...(12) H GLU 38 - QD1 LEU 41 far 5 48 10 - 3.5-6.8 H PHE 40 - QD1 LEU 41 far 0 65 0 - 4.7-6.0 H SER 13 - QD1 LEU 41 far 0 70 0 - 5.9-9.1 H PHE 40 - QD1 LEU 27 far 0 97 0 - 7.2-8.6 H LEU 84 - QD1 LEU 117 far 0 61 0 - 7.7-8.5 H GLU 28 - QD1 LEU 41 far 0 70 0 - 7.8-10.1 H LYS 31 - QD1 LEU 27 far 0 100 0 - 8.0-9.6 H GLY 2 - QD1 LEU 117 far 0 56 0 - 8.7-29.4 H GLU 38 - QD1 LEU 27 far 0 78 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (8.50, 0.92, 25.98 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 28 + QD2 LEU 27 OK 100 100 100 100 3.9-4.2 4.8=100 H PHE 40 - QD2 LEU 27 far 0 97 0 - 6.5-7.5 H LYS 31 - QD2 LEU 27 far 0 100 0 - 7.3-9.0 H GLU 38 - QD2 LEU 27 far 0 78 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 5505 from cnoeabs.peaks (8.61, 4.16, 55.73 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HA GLU 28 OK 100 100 100 100 2.8-2.8 106=100, 107/2306=39...(10) Violated in 0 structures by 0.00 A. Peak 5506 from cnoeabs.peaks (8.61, 1.90, 30.21 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HB2 GLU 28 OK 100 100 100 100 2.0-2.1 107=100, 108/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 5507 from cnoeabs.peaks (8.61, 1.87, 30.21 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H SER 29 + HB3 GLU 28 OK 100 100 100 100 3.5-3.6 108=100, 107/1.8=87...(7) Violated in 0 structures by 0.00 A. Peak 5508 from cnoeabs.peaks (8.61, 2.23, 36.06 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H SER 29 + HG2 GLU 28 OK 99 100 100 99 2.3-3.5 107/3.0=62, 108/3.0=60...(9) H SER 29 + HG3 GLU 28 OK 99 100 100 99 2.3-3.8 107/3.0=62, 108/3.0=60...(7) Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (8.61, 2.23, 36.06 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: H SER 29 + HG2 GLU 28 OK 99 100 100 99 2.3-3.5 107/3.0=62, 108/3.0=60...(9) * H SER 29 + HG3 GLU 28 OK 99 100 100 99 2.3-3.8 107/3.0=62, 108/3.0=60...(7) Violated in 0 structures by 0.00 A. Peak 5512 from cnoeabs.peaks (8.49, 4.50, 62.52 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HA PRO 30 OK 100 100 100 100 2.2-3.5 3.6=100 H GLU 28 - HA PRO 30 far 0 100 0 - 7.8-8.0 H PHE 40 - HA PRO 30 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 5513 from cnoeabs.peaks (8.49, 2.13, 31.87 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 31 + HB2 PRO 30 OK 100 100 100 100 2.2-4.3 3.9=100 H PHE 40 - HB2 PRO 30 far 0 99 0 - 7.9-10.2 H GLU 28 - HB2 PRO 30 far 0 100 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (8.49, 1.95, 31.87 ppm; 4.96 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 31 + HB3 PRO 30 OK 100 100 100 100 2.1-3.7 3.9=100 H GLU 28 - HB3 PRO 30 far 0 100 0 - 8.0-10.0 H PHE 40 - HB3 PRO 30 far 0 99 0 - 8.1-10.5 H GLY 2 - HB3 PRO 30 far 0 98 0 - 9.4-32.0 H LEU 77 - HB2 ARG 71 far 0 35 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (8.49, 1.61, 26.76 ppm; 5.34 A): 2 out of 8 assignments used, quality = 1.00: * H LYS 31 + HG2 PRO 30 OK 99 100 100 99 2.4-5.0 111/3.8=86, 5516/1.8=84...(5) H PHE 40 + HB3 GLN 42 OK 36 43 90 93 4.8-7.5 1582/4.0=73, 3.6/6733=52 H GLY 2 - HG LEU 126 far 3 67 5 - 5.7-33.4 H TYR 102 - HB3 GLN 42 far 2 34 5 - 6.1-9.7 H GLU 38 - HB3 GLN 42 far 0 27 0 - 7.1-9.0 H PHE 40 - HG2 PRO 30 far 0 99 0 - 8.3-10.9 H GLY 2 - HG2 PRO 30 far 0 98 0 - 8.7-30.2 H GLU 28 - HG2 PRO 30 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 5516 from cnoeabs.peaks (8.49, 1.76, 26.76 ppm; 5.22 A): 1 out of 5 assignments used, quality = 0.99: * H LYS 31 + HG3 PRO 30 OK 99 100 100 99 3.9-5.4 111/2364=85, 115=68...(5) H GLU 28 - HG3 PRO 30 far 0 100 0 - 8.1-9.7 H PHE 40 - HG3 PRO 30 far 0 99 0 - 8.5-10.3 H LEU 77 - HG2 ARG 71 far 0 49 0 - 9.0-12.9 H GLU 38 - HG3 PRO 30 far 0 73 0 - 9.7-11.9 Violated in 5 structures by 0.02 A. Peak 5517 from cnoeabs.peaks (7.41, 4.08, 56.62 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HA LYS 31 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (7.41, 1.73, 31.56 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 32 + HB2 LYS 31 OK 100 100 100 100 3.1-3.7 120=100, 121/1.8=75...(6) H SER 72 + HB3 ARG 71 OK 97 98 100 98 2.4-4.6 4.3=77, 1474/3854=58...(6) H GLU 75 - HB3 ARG 71 far 0 89 0 - 5.3-8.2 HD21 ASN 79 - HB3 ARG 71 far 0 99 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (7.41, 1.88, 31.56 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HB3 LYS 31 OK 100 100 100 100 4.0-4.4 121=100, 120/1.8=95...(6) Violated in 0 structures by 0.00 A. Peak 5520 from cnoeabs.peaks (7.41, 1.37, 24.75 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 32 + HG2 LYS 31 OK 100 100 100 100 4.5-5.0 122=100, 120/2.9=94...(6) Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (8.10, 4.42, 54.38 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA LYS 32 OK 100 100 100 100 2.6-2.8 129=100, 130/3.0=38...(14) Violated in 0 structures by 0.00 A. Peak 5527 from cnoeabs.peaks (8.10, 1.79, 34.15 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HB2 LYS 32 OK 100 100 100 100 2.6-3.4 130=100, 5528/1.8=74...(13) Violated in 0 structures by 0.00 A. Peak 5528 from cnoeabs.peaks (8.10, 1.64, 34.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HB3 LYS 32 OK 100 100 100 100 1.9-2.1 130/1.8=79, 129/3.0=72...(13) Violated in 0 structures by 0.00 A. Peak 5530 from cnoeabs.peaks (8.10, 1.26, 23.65 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HG3 LYS 32 OK 100 100 100 100 3.3-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (8.59, 3.86, 63.00 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.93: * H ILE 34 + HA THR 33 OK 93 100 100 93 2.6-3.5 139=56, 5536/3.0=41...(9) H ILE 34 - HB2 SER 35 far 5 95 5 - 3.6-6.6 H VAL 18 - HB2 SER 13 far 0 95 0 - 7.1-8.4 H VAL 18 - HA THR 33 far 0 100 0 - 9.0-11.9 Violated in 3 structures by 0.08 A. Peak 5536 from cnoeabs.peaks (8.59, 3.86, 69.24 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.93: * H ILE 34 + HB THR 33 OK 93 100 100 93 3.3-3.7 5537/2.1=59, 5535/3.0=54...(5) Violated in 20 structures by 0.37 A. Peak 5537 from cnoeabs.peaks (8.59, 1.05, 21.50 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: * H ILE 34 + QG2 THR 33 OK 97 100 100 97 2.4-3.0 5536/2.1=70, 5535/3.2=56...(6) H VAL 18 - QG2 THR 33 far 0 100 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 5538 from cnoeabs.peaks (7.88, 4.38, 58.91 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HA SER 35 OK 100 100 100 100 2.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5540 from cnoeabs.peaks (7.88, 3.76, 63.16 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 36 + HB3 SER 35 OK 100 100 100 100 3.8-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (8.52, 3.43, 50.16 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HD2 PRO 37 OK 100 100 100 100 3.8-4.0 150=94, 151/1.8=84...(14) H LEU 41 - HD2 PRO 37 far 0 81 0 - 6.7-7.6 H SER 13 - HD2 PRO 37 far 0 83 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 5542 from cnoeabs.peaks (8.52, 4.04, 50.16 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HD3 PRO 37 OK 100 100 100 100 2.6-2.9 151=100, 5541/1.8=72...(17) H SER 13 - HD3 PRO 37 far 0 83 0 - 6.4-7.9 H LEU 41 - HD3 PRO 37 far 0 81 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (8.52, 4.14, 65.35 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 38 + HA PRO 37 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 41 + HA PRO 37 OK 78 81 100 97 3.3-4.6 1587=52, 1449/1581=44...(10) H SER 13 - HA PRO 37 far 0 83 0 - 9.1-10.3 H LYS 31 - HA PRO 37 far 0 73 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (8.52, 1.79, 31.19 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 38 + HB2 PRO 37 OK 100 100 100 100 3.2-4.1 3.9=100 H LEU 41 + HB2 PRO 37 OK 45 81 70 79 3.8-5.3 1587/2.3=50, 4.5/4666=19...(6) H SER 13 - HB2 PRO 37 far 0 83 0 - 7.0-8.4 H ARG 53 - HB2 PRO 60 far 0 39 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (8.52, 2.21, 31.19 ppm; 4.30 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 38 + HB3 PRO 37 OK 100 100 100 100 3.1-4.4 3.9=100 H ARG 53 + HB VAL 26 OK 54 56 100 97 4.4-5.1 6963/2.1=55, 4.0/8432=47...(11) H LEU 41 + HB3 PRO 37 OK 48 81 75 79 4.2-5.7 1587/2.3=55, 5544/1.8=26...(6) H ARG 53 - HB VAL 49 far 0 31 0 - 5.5-6.0 H SER 13 - HB3 PRO 37 far 0 83 0 - 6.8-9.4 H GLU 28 - HB VAL 26 far 0 58 0 - 6.9-7.2 H GLU 28 - HB VAL 49 far 0 33 0 - 8.0-9.5 H LYS 31 - HB3 PRO 37 far 0 73 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (8.52, 2.20, 27.36 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HG2 PRO 37 OK 100 100 100 100 2.1-3.1 146/2.3=72, 151/2.3=69...(14) H SER 13 - HG2 PRO 37 far 0 83 0 - 5.4-6.5 H LEU 41 - HG2 PRO 37 far 0 81 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (8.52, 2.05, 27.36 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 38 + HG3 PRO 37 OK 100 100 100 100 3.7-4.4 5546/1.8=90, 146/2.3=86...(13) H SER 13 - HG3 PRO 37 far 0 83 0 - 5.8-7.7 H LEU 41 - HG3 PRO 37 far 0 81 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (8.09, 3.76, 61.13 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + HA GLU 38 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5549 from cnoeabs.peaks (8.09, 1.94, 29.14 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + HB2 GLU 38 OK 100 100 100 100 2.6-3.3 154=100, 155/1.8=89...(9) Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (8.09, 2.06, 29.14 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 39 + HB3 GLU 38 OK 100 100 100 100 3.0-3.9 155=100, 154/1.8=81...(8) H LEU 55 - HB2 GLU 56 far 2 24 10 - 4.1-6.2 H LEU 55 - HB2 ARG 57 far 0 63 0 - 5.2-6.1 H LEU 24 - HB2 ARG 57 far 0 93 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (8.09, 2.24, 37.59 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: H GLY 39 + HG3 GLU 38 OK 99 100 100 99 4.1-5.1 155/3.0=73, 154/3.0=69...(6) * H GLY 39 + HG2 GLU 38 OK 75 100 75 100 4.8-5.2 155/3.0=73, 154/3.0=69...(8) Violated in 11 structures by 0.04 A. Peak 5552 from cnoeabs.peaks (8.09, 2.24, 37.59 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 39 + HG3 GLU 38 OK 99 100 100 99 4.1-5.1 155/3.0=73, 154/3.0=69...(6) H GLY 39 + HG2 GLU 38 OK 75 100 75 100 4.8-5.2 155/3.0=73, 154/3.0=69...(8) Violated in 11 structures by 0.04 A. Peak 5553 from cnoeabs.peaks (8.49, 3.60, 47.07 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA2 GLY 39 OK 100 100 100 100 2.9-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (8.49, 3.81, 47.07 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HA3 GLY 39 OK 100 100 100 100 2.7-3.5 3.6=100 H LEU 84 - HA3 GLY 88 far 0 55 0 - 7.3-7.9 H LEU 84 - HA2 GLY 88 far 0 57 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (8.54, 4.34, 60.39 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA PHE 40 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 38 - HA PHE 40 far 0 81 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (8.54, 2.90, 39.72 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HB2 PHE 40 OK 100 100 100 100 2.4-4.0 163=100, 164/1.8=80...(7) H GLU 38 - HB2 PHE 40 far 8 81 10 - 4.9-6.5 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (8.54, 3.35, 39.72 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 41 + HB3 PHE 40 OK 100 100 100 100 2.3-4.1 164=100, 163/1.8=79...(6) H GLU 38 - HB3 PHE 40 far 0 81 0 - 5.0-6.6 Violated in 1 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (8.05, 3.64, 57.53 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HA LEU 41 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (8.05, 1.98, 41.64 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HB2 LEU 41 OK 100 100 100 100 2.2-4.1 4.2=100 H SER 112 - HB2 LEU 41 far 0 85 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (8.05, 1.66, 41.64 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HB3 LEU 41 OK 100 100 100 100 2.0-3.9 4.2=100 H SER 112 - HB3 LEU 41 far 0 85 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (8.05, 0.89, 24.43 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + QD2 LEU 41 OK 100 100 100 100 4.2-4.5 3.6/2806=67, 172/2.1=64...(16) H SER 112 - QD2 LEU 41 far 0 85 0 - 7.9-9.9 Violated in 19 structures by 0.21 A. Peak 5566 from cnoeabs.peaks (8.05, 0.93, 24.55 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 42 + QD1 LEU 41 OK 100 100 100 100 3.8-4.7 5565/2.1=83, 4.9=82...(14) H SER 112 - QD1 LEU 41 far 0 85 0 - 6.4-8.2 H GLN 42 - QD1 LEU 27 far 0 70 0 - 6.9-7.8 Violated in 8 structures by 0.02 A. Peak 5567 from cnoeabs.peaks (7.50, 3.21, 60.03 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 43 + HA GLN 42 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 104 - HA GLN 42 far 0 81 0 - 6.4-7.8 H LYS 109 - HA GLN 42 far 0 85 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 5568 from cnoeabs.peaks (7.50, 0.92, 27.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 43 + HB2 GLN 42 OK 100 100 100 100 3.5-4.1 177=100, 178/1.8=92...(13) H GLY 104 - HB2 GLN 42 far 12 81 15 - 4.7-7.7 H LYS 109 - HB2 GLN 42 far 0 85 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (7.50, 1.64, 27.10 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 43 + HB3 GLN 42 OK 100 100 100 100 2.1-4.1 178=100, 177/1.8=79...(16) H GLY 104 - HB3 GLN 42 far 4 81 5 - 4.7-8.3 H GLY 104 - HG LEU 101 far 0 31 0 - 5.0-5.5 H ALA 43 - HG LEU 101 far 0 46 0 - 7.1-8.4 H LYS 109 - HB3 GLN 42 far 0 85 0 - 8.0-11.0 H LYS 109 - HG LEU 101 far 0 33 0 - 9.6-10.0 Violated in 4 structures by 0.02 A. Peak 5570 from cnoeabs.peaks (7.50, 1.76, 33.51 ppm; 4.53 A): 3 out of 5 assignments used, quality = 1.00: * H ALA 43 + HG2 GLN 42 OK 100 100 100 100 1.9-5.3 180/1.8=94, 178/2846=81...(12) H ALA 43 + HB3 LYS 46 OK 29 72 40 99 4.8-6.6 ~6805=49, ~6864=47...(13) H GLY 104 + HG2 GLN 42 OK 27 81 35 96 3.7-7.2 3.0/8156=50, 3.0/8157=46...(7) H GLY 104 - HB3 LYS 46 far 0 51 0 - 6.5-8.4 H LYS 109 - HG2 GLN 42 far 0 85 0 - 7.7-10.8 Violated in 1 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (7.50, 1.69, 33.51 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 43 + HG3 GLN 42 OK 100 100 100 100 1.9-4.7 180=100, 178/2840=82...(14) H GLY 104 + HG3 GLN 42 OK 34 81 45 95 4.1-7.4 3.0/6799=52, 7778/3.5=40...(7) H LYS 109 - HG3 GLN 42 far 0 85 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 5572 from cnoeabs.peaks (7.95, 3.92, 54.55 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * H SER 44 + HA ALA 43 OK 100 100 100 100 3.5-3.6 3.6=100 H ASP 47 + HA ALA 43 OK 28 73 40 95 4.6-5.9 4.4/6805=45, 3.6/6810=42...(9) Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (7.95, 1.34, 17.95 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * H SER 44 + QB ALA 43 OK 100 100 100 100 2.3-2.8 185=100, 183/959=54...(12) H ASP 47 - QB ALA 43 far 0 73 0 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (7.78, 4.07, 60.94 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA SER 44 OK 100 100 100 100 3.4-3.5 3.6=100 H GLY 48 - HA SER 44 far 0 89 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 5575 from cnoeabs.peaks (7.78, 3.46, 62.81 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB2 SER 44 OK 100 100 100 100 2.8-4.4 4.6=100 H GLY 48 - HB2 SER 44 far 4 89 5 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 5576 from cnoeabs.peaks (7.78, 3.50, 62.81 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HB3 SER 44 OK 100 100 100 100 2.6-4.1 4.6=100 H GLY 48 - HB3 SER 44 far 0 89 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (6.90, 4.59, 54.09 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + HA LEU 45 OK 100 100 100 100 3.4-3.5 3.6=100 QE TYR 102 - HA LEU 45 far 0 63 0 - 7.8-10.0 HZ3 TRP 20 - HA LEU 45 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5579 from cnoeabs.peaks (6.90, 1.45, 43.18 ppm; 5.24 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + HB3 LEU 45 OK 100 100 100 100 3.3-4.1 4.3=100 QE TYR 102 - HB3 LEU 45 far 0 63 0 - 8.1-9.8 HZ3 TRP 20 - HB3 LEU 45 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (6.90, 0.65, 25.76 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 46 + QD1 LEU 45 OK 100 100 100 100 4.1-4.7 190/970=74, 195/2.1=73...(8) HZ3 TRP 20 - QD1 LEU 45 far 0 100 0 - 6.3-6.7 QE TYR 102 - QD1 LEU 45 far 0 63 0 - 8.6-10.1 Violated in 17 structures by 0.06 A. Peak 5583 from cnoeabs.peaks (7.92, 3.64, 60.95 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 47 + HA LYS 46 OK 100 100 100 100 3.5-3.6 3.6=100 H SER 44 - HA LYS 46 far 0 73 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 5584 from cnoeabs.peaks (7.92, 2.00, 33.20 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 47 + HB2 LYS 46 OK 100 100 100 100 2.1-4.0 199=100, 200/1.8=93...(11) H SER 44 + HB2 LYS 46 OK 21 73 30 95 4.8-5.7 3.6/6805=58, 3.6/6808=47...(9) Violated in 0 structures by 0.00 A. Peak 5585 from cnoeabs.peaks (7.92, 1.75, 33.20 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 47 + HB3 LYS 46 OK 100 100 100 100 2.1-3.6 200=100, 199/1.8=77...(11) H SER 44 - HB3 LYS 46 far 7 73 10 - 4.7-6.1 H SER 44 - HG2 GLN 42 far 2 45 5 - 4.6-7.4 H ASP 47 - HG2 GLN 42 far 0 72 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 5586 from cnoeabs.peaks (7.92, 1.33, 24.73 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 47 + HG2 LYS 46 OK 100 100 100 100 3.3-4.6 4.9=96, 200/2.9=88...(9) H ASP 47 + HG3 LYS 46 OK 100 100 100 100 4.4-5.2 4.9=96, 200/2.9=88...(9) H SER 44 - HG3 LYS 46 far 0 73 0 - 7.0-7.9 H SER 44 - HG2 LYS 46 far 0 73 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 5587 from cnoeabs.peaks (7.92, 1.33, 24.73 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: H ASP 47 + HG2 LYS 46 OK 100 100 100 100 3.3-4.6 4.9=96, 200/2.9=88...(9) * H ASP 47 + HG3 LYS 46 OK 100 100 100 100 4.4-5.2 4.9=96, 200/2.9=88...(9) H SER 44 - HG3 LYS 46 far 0 73 0 - 7.0-7.9 H SER 44 - HG2 LYS 46 far 0 73 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 5592 from cnoeabs.peaks (7.77, 4.58, 53.17 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 48 + HA ASP 47 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 45 - HA ASP 47 far 0 89 0 - 6.7-7.6 H GLY 48 - HA GLU 69 far 0 97 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (8.85, 3.26, 68.05 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HA VAL 49 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5598 from cnoeabs.peaks (8.85, 2.19, 31.42 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + HB VAL 49 OK 100 100 100 100 2.0-2.2 216=100, 218/2.1=78...(8) H ALA 14 - HB3 PRO 37 poor 10 49 20 - 4.7-7.4 H VAL 50 - HB VAL 26 far 0 82 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (8.85, 0.88, 21.00 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + QG1 VAL 49 OK 100 100 100 100 2.9-3.4 217=100, 218/2.1=82...(9) Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (8.85, 0.92, 23.68 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + QG2 VAL 49 OK 100 100 100 100 3.4-3.7 4.3=100 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (8.42, 3.39, 66.83 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HA VAL 50 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5602 from cnoeabs.peaks (8.42, 1.88, 30.83 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HB VAL 50 OK 100 100 100 100 2.6-3.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 5603 from cnoeabs.peaks (8.42, 0.57, 21.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.99: * H LEU 51 + QG1 VAL 50 OK 99 100 100 99 3.4-3.9 4.3=86, 221/2.1=70...(5) H LEU 51 + QD2 LEU 45 OK 54 78 85 81 3.2-5.7 222=40, 1002/8630=30...(8) H GLU 82 - QD2 LEU 45 far 0 50 0 - 9.0-10.4 H GLN 16 - QD2 LEU 45 far 0 44 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (8.42, 1.13, 23.11 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + QG2 VAL 50 OK 100 100 100 100 3.7-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (7.57, 3.56, 57.49 ppm; 5.19 A): 1 out of 4 assignments used, quality = 1.00: * H CYS 52 + HA LEU 51 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 57 - HA LEU 51 far 0 78 0 - 7.8-8.5 HE3 TRP 20 - HA LEU 51 far 0 78 0 - 8.8-9.4 H SER 113 - HA LEU 51 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (7.57, 1.42, 39.13 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * H CYS 52 + HB2 LEU 51 OK 100 100 100 100 2.5-3.1 4.6=100 H ARG 57 - HB2 LEU 51 far 0 78 0 - 9.8-10.4 H CYS 76 - HB2 LEU 51 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 5607 from cnoeabs.peaks (7.57, 0.45, 39.13 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * H CYS 52 + HB3 LEU 51 OK 100 100 100 100 2.7-3.4 4.6=100 H ARG 57 - HB3 LEU 51 far 0 78 0 - 9.0-9.8 H SER 113 - HB3 LEU 51 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5609 from cnoeabs.peaks (7.57, 0.16, 21.80 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * H CYS 52 + QD2 LEU 51 OK 100 100 100 100 4.3-4.7 229=86, 3.6/3096=85...(7) H SER 113 - QD2 LEU 51 far 0 99 0 - 6.1-6.9 HE3 TRP 20 - QD2 LEU 51 far 0 78 0 - 7.3-8.0 H ARG 57 - QD2 LEU 51 far 0 78 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 5610 from cnoeabs.peaks (7.57, 0.62, 26.19 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * H CYS 52 + QD1 LEU 51 OK 100 100 100 100 4.2-4.8 230=100, 5609/2.1=78...(8) H SER 113 - QD1 LEU 51 far 0 99 0 - 7.3-8.3 H CYS 76 - QD1 LEU 51 far 0 99 0 - 8.1-9.1 HE3 TRP 20 - QD1 LEU 51 far 0 78 0 - 9.7-10.4 H ARG 57 - QD1 LEU 51 far 0 78 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5611 from cnoeabs.peaks (8.54, 4.22, 65.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HA CYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 86 - HA CYS 52 far 0 90 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 5612 from cnoeabs.peaks (8.54, 2.45, 27.40 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HB2 CYS 52 OK 100 100 100 100 2.7-4.2 4.4=100 H GLY 86 - HB2 CYS 52 far 0 90 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 5613 from cnoeabs.peaks (8.54, 3.12, 27.40 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HB3 CYS 52 OK 100 100 100 100 2.5-4.0 4.4=100 H GLY 86 - HB3 CYS 52 far 0 90 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (8.94, 3.89, 59.20 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA ARG 53 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5615 from cnoeabs.peaks (8.94, 1.74, 29.79 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HB2 ARG 53 OK 100 100 100 100 2.6-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 5616 from cnoeabs.peaks (8.94, 2.02, 29.79 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 54 + HB3 ARG 53 OK 100 100 100 100 2.2-3.3 4.4=92, 237/1.8=79...(11) H LEU 54 - HB2 GLU 56 far 6 65 10 - 4.7-6.6 Violated in 0 structures by 0.00 A. Peak 5617 from cnoeabs.peaks (8.94, 1.61, 27.58 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 54 + HG2 ARG 53 OK 100 100 100 100 3.8-5.1 5618/1.8=88, 237/3.0=85...(10) H PHE 107 - HG LEU 101 far 0 90 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (8.94, 1.83, 27.58 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HG3 ARG 53 OK 100 100 100 100 3.8-5.0 1462/1014=80, 237/3.0=78...(8) Violated in 5 structures by 0.02 A. Peak 5621 from cnoeabs.peaks (8.12, 3.75, 57.78 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA LEU 54 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5622 from cnoeabs.peaks (8.12, 2.33, 42.10 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB2 LEU 54 OK 100 100 100 100 2.4-2.9 245=100, 243/1019=72...(15) Violated in 0 structures by 0.00 A. Peak 5623 from cnoeabs.peaks (8.12, 1.15, 42.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB3 LEU 54 OK 100 100 100 100 3.8-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (8.12, 1.28, 26.77 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HG LEU 54 OK 100 100 100 100 2.5-3.3 247=100, 249/2.1=95...(10) Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (8.12, 0.21, 22.86 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + QD1 LEU 54 OK 100 100 100 100 3.8-4.3 248=100, 247/2.1=83...(15) Violated in 0 structures by 0.00 A. Peak 5626 from cnoeabs.peaks (8.12, 0.71, 26.03 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 54 OK 100 100 100 100 3.7-4.1 249=100, 247/2.1=83...(13) H LEU 55 - QD1 LEU 114 far 0 89 0 - 7.3-7.9 HD22 ASN 79 - QD1 LEU 77 far 0 48 0 - 7.6-9.0 H GLY 39 - QD1 LEU 114 far 0 57 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 5627 from cnoeabs.peaks (7.62, 4.06, 57.73 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 56 + HA LEU 55 OK 100 100 100 100 3.4-3.5 3.6=100 H ARG 57 + HA LEU 55 OK 60 63 100 96 4.0-4.5 1637=63, 4.6/8573=47...(9) H LYS 119 - HA LEU 55 far 0 71 0 - 9.2-10.4 H ALA 122 - HA LEU 55 far 0 57 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 5628 from cnoeabs.peaks (7.62, 2.00, 41.36 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB2 LEU 55 OK 100 100 100 100 2.8-3.2 4.2=100 H ARG 57 + HB2 LEU 55 OK 24 63 45 84 5.0-5.5 4.6/252=53, 1637/3.0=40...(5) HD21 ASN 12 - HB2 LEU 41 far 0 63 0 - 7.7-14.4 Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (7.62, 1.72, 41.36 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB3 LEU 55 OK 100 100 100 100 4.1-4.3 4.2=100 H ARG 57 - HB3 LEU 55 far 0 63 0 - 5.7-6.2 H LYS 119 - HB3 LEU 55 far 0 71 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (7.62, 0.85, 26.09 ppm; 4.97 A): 1 out of 7 assignments used, quality = 1.00: * H GLU 56 + QD2 LEU 55 OK 100 100 100 100 4.1-4.7 4.8=100 H ARG 57 - QD2 LEU 55 far 0 63 0 - 6.0-6.4 H GLU 56 - QD1 LEU 59 far 0 59 0 - 6.0-7.7 H ARG 57 - QD1 LEU 59 far 0 30 0 - 6.7-7.6 H ALA 122 - QD1 LEU 59 far 0 27 0 - 7.7-9.6 H LYS 119 - QD1 LEU 59 far 0 35 0 - 8.2-9.8 H LYS 119 - QD2 LEU 55 far 0 71 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (7.59, 4.17, 57.27 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HA GLU 56 OK 100 100 100 100 3.5-3.5 3.6=100 H GLU 56 + HA GLU 56 OK 63 63 100 100 2.8-2.9 2.9=100 H CYS 52 - HA GLU 56 far 0 78 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (7.59, 2.04, 29.53 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: * H ARG 57 + HB2 GLU 56 OK 100 100 100 100 2.9-3.5 259=100, 260/1.8=46...(12) H GLU 56 + HB2 GLU 56 OK 63 63 100 100 2.1-3.5 3.7=100 H ARG 57 - HB3 ARG 53 far 0 65 0 - 4.7-5.7 H CYS 52 - HB3 ARG 53 far 0 44 0 - 4.7-6.3 HD21 ASN 12 - HB3 GLU 38 far 0 27 0 - 4.8-10.9 H GLU 56 - HB3 ARG 53 far 0 33 0 - 4.9-5.6 H CYS 52 - HB2 GLU 56 far 0 78 0 - 6.3-8.8 H CYS 52 - HB3 ARG 81 far 0 68 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 5635 from cnoeabs.peaks (7.59, 1.79, 29.53 ppm; 3.45 A): 3 out of 6 assignments used, quality = 0.99: * H ARG 57 + HB3 GLU 56 OK 97 100 100 97 2.9-3.5 259/1.8=72, 260=53...(10) H GLU 56 + HB3 GLU 56 OK 61 63 100 97 2.1-3.4 3.7=82, 1033/1.8=47...(9) H ARG 57 + HB3 ARG 57 OK 45 45 100 100 2.1-3.6 3.7=78, 1039/1.8=78...(18) H GLU 56 - HB3 ARG 57 far 2 22 10 - 4.3-6.3 H CYS 52 - HB3 GLU 56 far 0 78 0 - 6.1-8.2 H CYS 52 - HB3 ARG 57 far 0 29 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 5636 from cnoeabs.peaks (7.59, 2.25, 35.00 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HG2 GLU 56 OK 100 100 100 100 4.8-5.0 259/3.0=83, 261=75...(8) H GLU 56 + HG2 GLU 56 OK 62 63 100 99 3.3-4.2 4.9=79, 1033/3.0=53...(13) H CYS 52 - HG2 GLU 56 far 0 78 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (7.59, 2.31, 35.00 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HG3 GLU 56 OK 100 100 100 100 4.9-5.3 259/3.0=85, 261/1.8=71...(9) H GLU 56 + HG3 GLU 56 OK 63 63 100 100 3.3-4.4 4.9=86, 1035/1.8=56...(12) H CYS 52 - HG3 GLU 56 far 0 78 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (7.72, 4.11, 56.72 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 58 + HA ARG 57 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 111 + HA ASN 108 OK 22 26 100 85 3.3-3.8 1743/3.6=36, 3.8/6200=30...(7) HE21 GLN 103 - HA ALA 98 far 0 56 0 - 8.4-10.3 H LEU 111 - HA ALA 98 far 0 41 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 5639 from cnoeabs.peaks (7.72, 2.07, 29.15 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 58 + HB2 ARG 57 OK 100 100 100 100 2.5-2.7 4.2=100 H LEU 111 - HB3 GLU 38 far 0 68 0 - 6.7-8.3 H ASN 118 - HB2 ARG 57 far 0 93 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (7.72, 1.81, 29.15 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 58 + HB3 ARG 57 OK 100 100 100 100 3.4-3.7 4.2=100 H LEU 58 - HB3 GLU 56 far 4 45 10 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (7.72, 1.58, 27.21 ppm; 3.50 A): 2 out of 9 assignments used, quality = 0.87: H LEU 126 + HG LEU 126 OK 77 78 100 99 2.0-2.9 1424/2.1=58, 1425/2.1=54...(14) * H LEU 58 + HG2 ARG 57 OK 43 100 45 94 4.1-4.5 266/3.0=53, 267=53...(6) H LEU 126 - HG12 ILE 124 far 0 55 0 - 5.1-7.2 H LEU 91 - HG12 ILE 124 far 0 34 0 - 8.0-9.7 H LEU 58 - HG LEU 126 far 0 78 0 - 8.2-11.4 H ASN 118 - HG LEU 126 far 0 68 0 - 9.0-10.6 H ASN 118 - HG12 ILE 124 far 0 47 0 - 9.2-9.4 H SER 90 - HG12 ILE 124 far 0 55 0 - 9.6-11.4 H LEU 58 - HG12 ILE 124 far 0 55 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 5645 from cnoeabs.peaks (8.67, 4.25, 56.62 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HA LEU 58 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 117 - HA GLU 94 far 0 67 0 - 8.9-10.4 H VAL 120 - HA LEU 58 far 0 90 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 5646 from cnoeabs.peaks (8.67, 1.87, 43.52 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HB2 LEU 58 OK 100 100 100 100 2.5-4.1 274/1.8=90, 4.6=77...(12) H VAL 120 - HB2 LEU 58 far 0 90 0 - 8.0-9.6 H LEU 117 - HB2 LEU 58 far 0 99 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 5647 from cnoeabs.peaks (8.67, 1.49, 43.52 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 59 + HB3 LEU 58 OK 100 100 100 100 2.9-4.0 274=100, 5646/1.8=80...(7) H LEU 117 - HB2 LEU 93 far 0 49 0 - 5.5-6.9 H VAL 120 - HB2 LEU 93 far 0 41 0 - 5.7-7.2 H VAL 120 - HB3 LEU 58 far 0 90 0 - 7.7-9.3 H LEU 117 - HB3 LEU 58 far 0 99 0 - 8.8-9.9 H LEU 59 - HB2 LEU 24 far 0 55 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5648 from cnoeabs.peaks (8.67, 1.93, 26.17 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 59 + HG LEU 58 OK 100 100 100 100 3.6-3.9 275=100, 271/1049=93...(7) H LEU 117 - HG LEU 58 far 0 99 0 - 8.3-9.3 H VAL 120 - HG LEU 58 far 0 90 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 5649 from cnoeabs.peaks (8.67, 0.99, 21.76 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 59 + QD2 LEU 58 OK 100 100 100 100 4.3-4.7 275/2.1=91, 4.9=86...(9) H VAL 120 - QD2 LEU 58 far 0 90 0 - 7.0-8.3 H LEU 117 - QD2 LEU 58 far 0 99 0 - 7.5-8.3 H ASN 12 - QG1 VAL 18 far 0 92 0 - 9.2-11.5 Violated in 6 structures by 0.01 A. Peak 5650 from cnoeabs.peaks (8.67, 1.00, 25.81 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 59 + QD1 LEU 58 OK 100 100 100 100 4.0-4.5 275/2.1=93, 4.9=92...(9) H LEU 117 + QD1 LEU 58 OK 39 99 45 87 5.3-6.0 3.0/8534=36...(8) H VAL 120 - QD1 LEU 58 poor 18 90 20 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (10.09, 4.47, 63.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA PRO 60 OK 100 100 100 100 2.2-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (10.09, 1.80, 31.50 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HB2 PRO 60 OK 100 100 100 100 3.7-4.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 5655 from cnoeabs.peaks (10.09, 2.32, 31.50 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HB3 PRO 60 OK 100 100 100 100 3.8-4.2 4.2=100 Violated in 7 structures by 0.01 A. Peak 5658 from cnoeabs.peaks (8.33, 3.79, 44.89 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + HA2 GLY 61 OK 100 100 100 100 3.0-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (8.33, 4.19, 44.89 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H THR 62 + HA3 GLY 61 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (8.44, 3.99, 64.81 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 63 + HA THR 62 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (8.44, 3.92, 69.57 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + HB THR 62 OK 100 100 100 100 2.3-3.0 290=100, 1469/1064=66...(9) H GLU 82 - HB THR 62 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 5662 from cnoeabs.peaks (8.44, 1.11, 22.11 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 63 + QG2 THR 62 OK 100 100 100 100 3.0-3.7 4.0=100 H GLU 82 - QG2 THR 62 far 0 98 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (9.24, 4.14, 58.43 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + HA ILE 63 OK 100 100 100 100 2.1-2.2 293=100, 295/3.2=41...(13) Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (9.24, 2.06, 36.26 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 64 + HB ILE 63 OK 100 100 100 100 3.9-4.3 4.4=95, 295/2.1=88...(8) H GLU 64 + HG2 GLU 64 OK 78 78 100 100 2.4-4.7 3564/1.8=87, 2.9/3544=72...(13) Violated in 0 structures by 0.00 A. Peak 5665 from cnoeabs.peaks (9.24, 0.76, 17.61 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + QG2 ILE 63 OK 100 100 100 100 2.0-2.7 295=100, 299/7165=64...(12) Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (9.24, 0.94, 10.87 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 64 + QD1 ILE 63 OK 100 100 100 100 3.2-3.6 298=100, 293/3504=68...(12) Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (7.21, 4.26, 56.88 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + HA GLU 64 OK 100 100 100 100 3.4-3.6 3.6=100 QD TYR 67 - HA GLU 64 far 0 93 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.21, 1.94, 30.87 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 65 + HB2 GLU 64 OK 100 100 100 100 1.9-4.3 300/3.0=63, 303/3.0=55...(14) H LYS 65 + HB3 GLU 64 OK 100 100 100 100 2.0-4.0 300/3.0=63, 303/3.0=55...(15) QD TYR 67 - HB2 GLU 64 far 0 93 0 - 6.9-10.8 QD TYR 67 - HB3 GLU 64 far 0 93 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 5671 from cnoeabs.peaks (7.21, 1.93, 30.87 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: H LYS 65 + HB2 GLU 64 OK 100 100 100 100 1.9-4.3 300/3.0=63, 303/3.0=55...(14) * H LYS 65 + HB3 GLU 64 OK 100 100 100 100 2.0-4.0 300/3.0=63, 303/3.0=55...(15) QD TYR 67 - HB2 GLU 64 far 0 93 0 - 6.9-10.8 QD TYR 67 - HB3 GLU 64 far 0 93 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 5672 from cnoeabs.peaks (7.21, 2.07, 35.98 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 65 + HG2 GLU 64 OK 100 100 100 100 3.8-5.1 303=100, 304/1.8=82...(7) H LYS 65 + HB ILE 63 OK 35 78 45 100 4.0-5.8 7165/2.1=97, 7172/3.0=76...(5) QD TYR 67 - HG3 GLU 69 far 0 74 0 - 6.5-8.8 QD TYR 67 - HG2 GLU 64 far 0 93 0 - 8.8-11.3 QD TYR 67 - HB ILE 63 far 0 68 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (7.21, 2.24, 35.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 65 + HG3 GLU 64 OK 100 100 100 100 2.5-4.6 304=100, 303/1.8=93...(8) QE PHE 40 - HG3 GLU 28 far 10 98 10 - 4.4-8.2 QE PHE 40 - HG2 GLU 28 far 10 97 10 - 3.6-8.1 QD TYR 67 - HG3 GLU 64 far 0 93 0 - 7.6-11.5 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (7.96, 4.29, 55.54 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 66 + HA LYS 65 OK 100 100 100 100 2.1-2.7 306=100, 1472/3.0=25...(13) Violated in 1 structures by 0.00 A. Peak 5675 from cnoeabs.peaks (7.96, 1.54, 33.77 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 66 + HB2 LYS 65 OK 100 100 100 100 2.3-4.5 306/3.0=84, 4.7=65...(12) H VAL 66 + HB3 LYS 65 OK 100 100 100 100 2.1-4.4 306/3.0=84, 4.7=65...(11) HE ARG 85 - HB3 LYS 65 far 0 83 0 - 8.1-15.0 HE ARG 85 - HB2 LYS 65 far 0 83 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 5676 from cnoeabs.peaks (7.96, 1.54, 33.77 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: H VAL 66 + HB2 LYS 65 OK 100 100 100 100 2.3-4.5 306/3.0=84, 4.7=65...(12) * H VAL 66 + HB3 LYS 65 OK 100 100 100 100 2.1-4.4 306/3.0=84, 4.7=65...(11) HE ARG 85 - HB3 LYS 65 far 0 83 0 - 8.1-15.0 HE ARG 85 - HB2 LYS 65 far 0 83 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (7.96, 0.98, 23.76 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: H VAL 66 + HG3 LYS 65 OK 95 100 95 99 3.2-5.0 309=76, 306/4.0=60...(12) * H VAL 66 + HG2 LYS 65 OK 94 100 95 99 2.5-4.8 310/1.8=63, 306/4.0=60...(12) HE ARG 85 - HG2 LYS 65 far 0 83 0 - 9.1-16.2 HE ARG 85 - HG3 LYS 65 far 0 83 0 - 9.2-16.5 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (7.96, 0.98, 23.76 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 66 + HG3 LYS 65 OK 95 100 95 99 3.2-5.0 309=76, 306/4.0=60...(12) H VAL 66 + HG2 LYS 65 OK 94 100 95 99 2.5-4.8 310/1.8=63, 306/4.0=60...(12) HE ARG 85 - HG2 LYS 65 far 0 83 0 - 9.1-16.2 HE ARG 85 - HG3 LYS 65 far 0 83 0 - 9.2-16.5 Violated in 0 structures by 0.00 A. Peak 5679 from cnoeabs.peaks (7.96, 1.44, 28.56 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: H VAL 66 + HD3 LYS 65 OK 98 100 100 98 2.1-4.0 311=51, 310/2.9=47...(11) * H VAL 66 + HD2 LYS 65 OK 88 100 90 98 1.9-4.9 310/2.9=47, 311=46...(11) Violated in 2 structures by 0.01 A. Peak 5680 from cnoeabs.peaks (7.96, 1.44, 28.56 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 66 + HD3 LYS 65 OK 98 100 100 98 2.1-4.0 311=51, 310/2.9=47...(11) H VAL 66 + HD2 LYS 65 OK 88 100 90 98 1.9-4.9 310/2.9=47, 311=46...(11) Violated in 2 structures by 0.01 A. Peak 5681 from cnoeabs.peaks (7.96, 2.56, 41.75 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 66 + HE2 LYS 65 OK 99 100 100 99 3.6-5.3 310/3.8=64, 306/5.9=60...(9) H SER 44 - HE3 LYS 46 far 0 60 0 - 8.5-9.6 Violated in 1 structures by 0.00 A. Peak 5683 from cnoeabs.peaks (9.60, 4.21, 59.63 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + HA VAL 66 OK 100 100 100 100 2.2-3.3 316=100, 5685/3.2=43...(12) Violated in 1 structures by 0.00 A. Peak 5684 from cnoeabs.peaks (9.60, 1.75, 35.64 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + HB VAL 66 OK 100 100 100 100 4.0-4.4 317=100, 5685/2.1=89...(6) Violated in 0 structures by 0.00 A. Peak 5685 from cnoeabs.peaks (9.60, 0.70, 19.30 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + QG1 VAL 66 OK 100 100 100 100 2.4-2.8 318=93, 5686/2.1=68...(15) Violated in 0 structures by 0.00 A. Peak 5686 from cnoeabs.peaks (9.60, 0.77, 21.33 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 67 + QG2 VAL 66 OK 100 100 100 100 2.2-3.8 319=98, 5685/2.1=69...(12) Violated in 1 structures by 0.01 A. Peak 5687 from cnoeabs.peaks (8.26, 3.91, 51.16 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 69 + HD2 PRO 68 OK 100 100 100 100 2.6-2.8 324/2.3=75, 5692/2.3=63...(10) H GLU 69 + HD3 PRO 68 OK 100 100 100 100 3.8-3.9 324/2.3=75, 5692/2.3=63...(10) H VAL 49 - HD3 PRO 68 far 0 96 0 - 7.6-9.1 H VAL 49 - HD2 PRO 68 far 0 97 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 5688 from cnoeabs.peaks (8.26, 3.92, 51.16 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 69 + HD3 PRO 68 OK 100 100 100 100 3.8-3.9 324/2.3=75, 5692/2.3=63...(10) H GLU 69 + HD2 PRO 68 OK 100 100 100 100 2.6-2.8 324/2.3=75, 5692/2.3=63...(10) H VAL 49 - HD3 PRO 68 far 0 97 0 - 7.6-9.1 H VAL 49 - HD2 PRO 68 far 0 96 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 5689 from cnoeabs.peaks (8.26, 4.18, 63.94 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HA PRO 68 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 49 - HA PRO 68 far 0 97 0 - 4.9-6.6 Violated in 0 structures by 0.00 A. Peak 5690 from cnoeabs.peaks (8.26, 2.23, 32.13 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB2 PRO 68 OK 100 100 100 100 3.9-4.1 3.9=100 H VAL 49 - HB2 PRO 68 far 0 97 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 5691 from cnoeabs.peaks (8.26, 1.98, 32.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HB3 PRO 68 OK 100 100 100 100 2.9-3.3 3.9=100 H VAL 49 - HB3 PRO 68 far 0 97 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 5692 from cnoeabs.peaks (8.26, 1.98, 27.06 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG2 PRO 68 OK 100 100 100 100 1.9-3.8 324/1.8=87, 320/3.8=50...(8) H VAL 49 - HG2 PRO 68 far 0 97 0 - 8.9-10.4 Violated in 1 structures by 0.00 A. Peak 5693 from cnoeabs.peaks (8.26, 1.87, 27.06 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 69 + HG3 PRO 68 OK 100 100 100 100 1.9-3.5 324=100, 5692/1.8=81...(9) H VAL 49 - HG3 PRO 68 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (9.10, 4.48, 62.99 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HA PRO 70 OK 100 100 100 100 2.3-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 5697 from cnoeabs.peaks (9.10, 2.24, 33.65 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB2 PRO 70 OK 100 100 100 100 2.0-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (9.10, 2.10, 33.65 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HB3 PRO 70 OK 100 100 100 100 2.8-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (9.10, 2.04, 28.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 71 + HG3 PRO 70 OK 100 100 100 100 3.3-4.6 331=100, 329/2.3=95...(7) Violated in 0 structures by 0.00 A. Peak 5701 from cnoeabs.peaks (7.42, 4.48, 55.01 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H SER 72 + HA ARG 71 OK 100 100 100 100 3.1-3.6 3.6=100 H GLU 75 - HA ARG 71 far 0 76 0 - 6.5-7.1 HD21 ASN 79 - HA ARG 71 far 0 95 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 5702 from cnoeabs.peaks (7.42, 1.97, 31.54 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * H SER 72 + HB2 ARG 71 OK 100 100 100 100 2.1-4.5 4.3=95, 1474/1108=67...(7) H LYS 32 + HB3 PRO 30 OK 39 39 100 100 2.2-4.0 6611/1.8=83, 6581/2.3=73...(7) H GLU 75 - HB2 ARG 71 far 0 76 0 - 6.1-8.1 HD21 ASN 79 - HB2 ARG 71 far 0 95 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (7.42, 1.73, 31.54 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * H SER 72 + HB3 ARG 71 OK 98 100 100 98 2.4-4.6 4.3=77, 1474/3854=59...(6) H LYS 32 + HB2 LYS 31 OK 98 98 100 100 3.1-3.7 120=99, 121/1.8=74...(6) H GLU 75 - HB3 ARG 71 far 0 76 0 - 5.3-8.2 HD21 ASN 79 - HB3 ARG 71 far 0 95 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (7.42, 1.74, 26.46 ppm; 4.31 A): 3 out of 7 assignments used, quality = 0.99: * H SER 72 + HG2 ARG 71 OK 88 100 90 98 1.9-5.3 4.7=76, 336/3.0=50...(6) H SER 72 + HG3 ARG 71 OK 84 95 90 99 3.5-5.7 4.7=76, 336/3.0=50...(6) H LYS 32 + HG3 PRO 30 OK 43 54 80 99 3.6-5.6 6610/2.3=85, 6611/2.3=77...(5) H GLU 75 - HG2 ARG 71 far 0 76 0 - 5.5-9.4 H GLU 75 - HG3 ARG 71 far 0 67 0 - 6.8-9.3 HD21 ASN 79 - HG2 ARG 71 far 0 95 0 - 8.4-12.9 HD21 ASN 79 - HG3 ARG 71 far 0 86 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (7.42, 1.76, 26.46 ppm; 4.20 A): 3 out of 7 assignments used, quality = 0.98: * H SER 72 + HG3 ARG 71 OK 83 100 85 98 3.5-5.7 4.7=70, 336/3.0=48...(6) H SER 72 + HG2 ARG 71 OK 69 95 75 97 1.9-5.3 4.7=70, 336/3.0=48...(6) H LYS 32 + HG3 PRO 30 OK 56 71 80 99 3.6-5.6 6610/2.3=83, 6611/2.3=74...(6) H GLU 75 - HG2 ARG 71 far 0 67 0 - 5.5-9.4 H GLU 75 - HG3 ARG 71 far 0 76 0 - 6.8-9.3 HD21 ASN 79 - HG2 ARG 71 far 0 86 0 - 8.4-12.9 HD21 ASN 79 - HG3 ARG 71 far 0 95 0 - 10.0-12.6 Violated in 3 structures by 0.01 A. Peak 5708 from cnoeabs.peaks (9.17, 4.72, 55.77 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HA SER 72 OK 100 100 100 100 2.2-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 5709 from cnoeabs.peaks (9.17, 3.77, 66.71 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB2 SER 72 OK 100 100 100 100 2.8-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 5710 from cnoeabs.peaks (9.17, 4.14, 66.71 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 73 + HB3 SER 72 OK 100 100 100 100 2.2-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 5711 from cnoeabs.peaks (8.35, 3.74, 59.68 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H SER 74 + HA GLU 73 OK 100 100 100 100 3.5-3.5 3.6=100 H ILE 80 - HA GLU 73 far 0 63 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (8.35, 2.19, 29.69 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * H SER 74 + HB2 GLU 73 OK 100 100 100 100 2.5-4.2 4.2=100 H ILE 80 + HG12 ILE 80 OK 34 34 100 100 1.9-3.2 5.1=59, 1160/1.8=55...(15) H ILE 80 - HB2 GLU 73 far 0 63 0 - 9.2-12.4 H SER 74 - HG12 ILE 80 far 0 65 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 5713 from cnoeabs.peaks (8.35, 1.91, 29.69 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * H SER 74 + HB3 GLU 73 OK 100 100 100 100 2.6-3.8 4.2=100 H ILE 80 + HB2 ARG 81 OK 53 61 95 91 4.3-6.5 4.7/4112=50, 4.0/7438=47...(6) H ILE 80 - HB3 GLU 73 far 0 63 0 - 8.7-11.7 H SER 74 - HB2 ARG 81 far 0 99 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (8.35, 1.84, 35.91 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: * H SER 74 + HG2 GLU 73 OK 100 100 100 100 1.9-5.2 4.9=100 H SER 74 + HG3 GLU 73 OK 100 100 100 100 2.8-5.3 4.9=100 H SER 74 + HG2 GLU 75 OK 62 69 100 89 3.9-5.0 1477/1132=59...(9) H ILE 80 - HG3 GLU 73 far 0 63 0 - 8.4-11.6 H ILE 80 - HG2 GLU 73 far 0 63 0 - 8.4-11.7 H ILE 80 - HG2 GLU 75 far 0 36 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (7.40, 3.95, 61.57 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HA SER 74 OK 100 100 100 100 3.4-3.5 3.6=100 H SER 72 - HA SER 74 far 0 76 0 - 6.4-7.5 HD21 ASN 79 - HA SER 74 far 0 97 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 5717 from cnoeabs.peaks (7.40, 3.78, 62.01 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 75 + HB2 SER 74 OK 97 100 100 97 2.7-4.4 4.6=64, 1477/4.0=48...(12) H GLU 75 + HB3 SER 74 OK 96 100 100 96 2.8-4.4 4.6=64, 1477/4.0=48...(9) H SER 72 - HB3 SER 74 far 4 76 5 - 4.8-7.9 H SER 72 - HB2 SER 74 far 0 76 0 - 4.9-7.5 HD21 ASN 79 - HB2 SER 74 far 0 97 0 - 9.1-11.1 HD21 ASN 79 - HB3 SER 74 far 0 97 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 5718 from cnoeabs.peaks (7.40, 3.78, 62.01 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: H GLU 75 + HB2 SER 74 OK 97 100 100 97 2.7-4.4 4.6=64, 1477/4.0=48...(12) * H GLU 75 + HB3 SER 74 OK 96 100 100 96 2.8-4.4 4.6=64, 1477/4.0=48...(9) H SER 72 - HB3 SER 74 far 4 76 5 - 4.8-7.9 H SER 72 - HB2 SER 74 far 0 76 0 - 4.9-7.5 HD21 ASN 79 - HB2 SER 74 far 0 97 0 - 9.1-11.1 HD21 ASN 79 - HB3 SER 74 far 0 97 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (7.56, 3.58, 59.35 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HA GLU 75 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (7.56, 1.78, 30.37 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HB2 GLU 75 OK 100 100 100 100 2.3-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 5721 from cnoeabs.peaks (7.56, 1.45, 30.37 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HB3 GLU 75 OK 100 100 100 100 2.8-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (8.51, 4.36, 62.51 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA CYS 76 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5725 from cnoeabs.peaks (8.51, 2.82, 27.90 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HB2 CYS 76 OK 100 100 100 100 2.2-3.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (8.51, 3.11, 27.90 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HB3 CYS 76 OK 100 100 100 100 3.1-3.9 365=100, 364/1.8=82...(6) Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (8.07, 3.84, 57.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA LEU 77 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (8.07, 1.19, 41.21 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * H SER 78 + HB2 LEU 77 OK 100 100 100 100 3.9-4.1 4.3=100 H GLN 42 - HB3 LEU 111 far 0 40 0 - 7.2-8.9 H GLY 39 - HB3 LEU 111 far 0 35 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 5729 from cnoeabs.peaks (8.07, 1.71, 41.21 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HB3 LEU 77 OK 100 100 100 100 2.7-3.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 5730 from cnoeabs.peaks (8.07, 1.23, 26.67 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HG LEU 77 OK 100 100 100 100 4.1-4.3 370=100, 372/2.1=92...(10) Violated in 0 structures by 0.00 A. Peak 5731 from cnoeabs.peaks (8.07, 0.57, 22.68 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H SER 78 + QD2 LEU 77 OK 100 100 100 100 4.7-4.9 371=100, 370/2.1=91...(9) H GLN 105 - QD2 LEU 77 far 0 92 0 - 7.3-8.0 Violated in 1 structures by 0.00 A. Peak 5732 from cnoeabs.peaks (8.07, 0.69, 25.71 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * H SER 78 + QD1 LEU 77 OK 100 100 100 100 4.2-4.5 372=100, 370/2.1=90...(11) H LEU 24 - QD2 LEU 54 far 0 47 0 - 7.0-7.6 H GLN 42 - QD2 LEU 54 far 0 42 0 - 8.5-9.7 H GLN 105 - QD1 LEU 77 far 0 92 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 5733 from cnoeabs.peaks (7.84, 4.17, 62.18 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HA SER 78 OK 100 100 100 100 3.5-3.6 3.6=100 H PHE 83 - HA SER 78 far 0 99 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 5734 from cnoeabs.peaks (7.84, 4.30, 62.60 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HB2 SER 78 OK 100 100 100 100 2.2-3.5 375=100, 376/1.8=92...(6) H PHE 83 - HB2 SER 78 far 0 99 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 5735 from cnoeabs.peaks (7.84, 4.13, 62.60 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HB3 SER 78 OK 100 100 100 100 3.2-3.8 376=100, 375/1.8=93...(8) H PHE 83 - HB3 SER 78 far 0 99 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 5736 from cnoeabs.peaks (8.37, 4.55, 55.18 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 80 + HA ASN 79 OK 100 100 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 5737 from cnoeabs.peaks (8.37, 2.84, 37.82 ppm; 5.32 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 80 + HB2 ASN 79 OK 100 100 100 100 3.6-4.2 4.5=100 H ILE 80 - HB2 TYR 67 far 0 100 0 - 6.5-8.0 H ILE 80 - HB3 TYR 67 far 0 100 0 - 8.1-9.6 H SER 74 - HB2 TYR 67 far 0 62 0 - 8.7-9.6 H SER 74 - HB3 TYR 67 far 0 62 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 5738 from cnoeabs.peaks (8.37, 3.88, 37.82 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HB3 ASN 79 OK 100 100 100 100 2.3-3.1 4.5=100 H SER 74 - HB3 ASN 79 far 0 63 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 5739 from cnoeabs.peaks (9.06, 3.64, 66.48 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HA ILE 80 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5740 from cnoeabs.peaks (9.06, 1.92, 39.17 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HB ILE 80 OK 100 100 100 100 2.3-3.0 4.4=80, 1483/1157=61...(13) Violated in 0 structures by 0.00 A. Peak 5741 from cnoeabs.peaks (9.06, 1.27, 19.03 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + QG2 ILE 80 OK 100 100 100 100 3.0-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 5744 from cnoeabs.peaks (9.06, 1.27, 14.08 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + QD1 ILE 80 OK 100 100 100 100 4.1-4.7 5740/3.2=71...(13) Violated in 2 structures by 0.00 A. Peak 5745 from cnoeabs.peaks (8.45, 3.99, 60.41 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 82 + HA ARG 81 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5746 from cnoeabs.peaks (8.45, 1.91, 29.62 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 82 + HB2 ARG 81 OK 100 100 100 100 2.8-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 5747 from cnoeabs.peaks (8.45, 2.05, 29.62 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 82 + HB3 ARG 81 OK 100 100 100 100 2.6-4.3 4.3=100 H ILE 63 - HB2 GLU 56 far 13 90 15 - 5.2-6.5 H LEU 51 - HB2 GLU 56 far 0 64 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 5752 from cnoeabs.peaks (7.84, 4.54, 58.64 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 83 + HA GLU 82 OK 100 100 100 100 3.5-3.6 3.6=100 H ASN 79 - HA GLU 82 far 0 99 0 - 7.2-7.8 H GLY 88 - HA GLU 82 far 0 93 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 5753 from cnoeabs.peaks (7.84, 2.34, 28.65 ppm; 4.53 A): 4 out of 7 assignments used, quality = 1.00: * H PHE 83 + HB2 GLU 82 OK 100 100 100 100 2.6-4.2 4.3=100 H PHE 83 + HB3 GLU 82 OK 100 100 100 100 2.7-3.9 4.3=100 H ASN 79 + HB2 GLU 82 OK 51 99 60 86 4.9-6.2 3.0/6120=37, ~6122=25...(10) H ASN 79 + HB3 GLU 82 OK 26 99 30 87 4.8-7.4 3.0/6120=37, ~6122=25...(10) H ASN 79 - HG2 PRO 70 far 0 96 0 - 5.5-7.8 H GLY 88 - HB3 GLU 82 far 0 93 0 - 8.5-9.8 H GLY 88 - HB2 GLU 82 far 0 93 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 5754 from cnoeabs.peaks (7.84, 2.34, 28.65 ppm; 4.53 A): 4 out of 7 assignments used, quality = 1.00: H PHE 83 + HB2 GLU 82 OK 100 100 100 100 2.6-4.2 4.3=100 * H PHE 83 + HB3 GLU 82 OK 100 100 100 100 2.7-3.9 4.3=100 H ASN 79 + HB2 GLU 82 OK 51 99 60 86 4.9-6.2 3.0/6120=37, ~6122=25...(10) H ASN 79 + HB3 GLU 82 OK 26 99 30 87 4.8-7.4 3.0/6120=37, ~6122=25...(10) H ASN 79 - HG2 PRO 70 far 0 96 0 - 5.5-7.8 H GLY 88 - HB3 GLU 82 far 0 93 0 - 8.5-9.8 H GLY 88 - HB2 GLU 82 far 0 93 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 5757 from cnoeabs.peaks (8.49, 4.15, 61.33 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + HA PHE 83 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5758 from cnoeabs.peaks (8.49, 3.52, 38.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + HB2 PHE 83 OK 100 100 100 100 2.8-3.2 4.5=100 H TYR 102 - HB2 PHE 83 far 0 89 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 5759 from cnoeabs.peaks (8.49, 3.21, 38.12 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + HB3 PHE 83 OK 100 100 100 100 4.0-4.3 407=100, 410/2.5=75...(8) Violated in 0 structures by 0.00 A. Peak 5763 from cnoeabs.peaks (8.75, 3.50, 57.68 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5764 from cnoeabs.peaks (8.75, 1.90, 41.31 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 85 + HB2 LEU 84 OK 100 100 100 100 2.2-3.7 4.3=100 H THR 23 - HB2 LEU 21 poor 13 64 20 - 5.4-6.1 H GLU 15 - HB2 LEU 21 far 0 41 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 5765 from cnoeabs.peaks (8.75, 1.31, 41.31 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HB3 LEU 84 OK 100 100 100 100 2.2-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 5766 from cnoeabs.peaks (8.75, 1.89, 26.06 ppm; 6.11 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HG LEU 84 OK 100 100 100 100 3.8-4.3 417/2.1=100, 416/2.1=99...(9) Violated in 0 structures by 0.00 A. Peak 5767 from cnoeabs.peaks (8.75, 0.14, 20.83 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + QD2 LEU 84 OK 100 100 100 100 4.6-4.7 416=100, 417/2.1=96...(10) Violated in 0 structures by 0.00 A. Peak 5768 from cnoeabs.peaks (8.75, 0.75, 25.87 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 85 + QD1 LEU 84 OK 100 100 100 100 3.7-4.4 417=100, 416/2.1=93...(8) H GLU 15 - QD1 LEU 114 far 0 42 0 - 7.2-7.7 H THR 23 - QD1 LEU 114 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 5769 from cnoeabs.peaks (8.56, 3.93, 58.86 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA ARG 85 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 94 - HA ARG 85 far 0 83 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 5770 from cnoeabs.peaks (8.56, 1.95, 29.17 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: H GLY 86 + HB3 ARG 85 OK 93 100 100 93 2.7-4.0 421=48, 418/4.0=36...(9) * H GLY 86 + HB2 ARG 85 OK 93 100 100 93 2.6-4.2 421=48, 418/4.0=36...(9) H GLU 94 + HB3 GLU 94 OK 41 41 100 99 2.1-2.5 1240=82, 1239/1.8=63...(14) H LEU 41 - HB2 GLU 38 far 0 85 0 - 5.7-6.2 H VAL 18 - HB2 GLU 38 far 0 63 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 5771 from cnoeabs.peaks (8.56, 1.95, 29.17 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * H GLY 86 + HB3 ARG 85 OK 93 100 100 93 2.7-4.0 421=48, 418/4.0=36...(9) H GLY 86 + HB2 ARG 85 OK 93 100 100 93 2.6-4.2 421=48, 418/4.0=36...(9) H GLU 94 + HB3 GLU 94 OK 41 41 100 99 2.1-2.5 1240=82, 1239/1.8=63...(14) H LEU 41 - HB2 GLU 38 far 0 85 0 - 5.7-6.2 H VAL 18 - HB2 GLU 38 far 0 63 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 5772 from cnoeabs.peaks (8.56, 1.50, 25.37 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HG2 ARG 85 OK 100 100 100 100 4.5-4.9 422=100, 423/1.8=82...(7) H GLU 94 - HG2 LYS 109 far 0 33 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 5773 from cnoeabs.peaks (8.56, 1.65, 25.37 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 86 + HG3 ARG 85 OK 100 100 100 100 3.7-4.8 5.0=100 H ARG 53 - HG LEU 51 far 0 52 0 - 6.3-7.0 H LEU 41 - HG LEU 51 far 0 50 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5776 from cnoeabs.peaks (8.30, 3.40, 47.05 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HA2 GLY 86 OK 100 100 100 100 2.6-3.0 3.6=100 H THR 62 - HA2 GLY 86 far 0 76 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 5777 from cnoeabs.peaks (8.30, 3.72, 47.05 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 87 + HA3 GLY 86 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 62 - HA3 GLY 86 far 0 76 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 5778 from cnoeabs.peaks (7.86, 3.76, 63.81 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HA CYS 87 OK 100 100 100 100 3.5-3.5 3.6=100 H PHE 83 - HA CYS 87 far 0 93 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 5779 from cnoeabs.peaks (7.86, 2.27, 26.74 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HB2 CYS 87 OK 100 100 100 100 3.3-4.1 431=100, 432/1.8=86...(14) H PHE 83 - HB2 CYS 87 far 0 93 0 - 8.1-8.8 Violated in 1 structures by 0.00 A. Peak 5780 from cnoeabs.peaks (7.86, 2.46, 26.74 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HB3 CYS 87 OK 100 100 100 100 2.7-3.9 432=100, 431/1.8=77...(11) H PHE 83 - HB3 CYS 87 far 0 93 0 - 6.4-7.4 Violated in 4 structures by 0.00 A. Peak 5781 from cnoeabs.peaks (7.96, 3.81, 46.68 ppm; 3.91 A): 4 out of 7 assignments used, quality = 1.00: * H ALA 89 + HA2 GLY 88 OK 100 100 100 100 3.2-3.3 3.6=100 H ALA 89 + HA3 GLY 88 OK 100 100 100 100 3.2-3.4 3.6=100 H ARG 92 + HA2 GLY 88 OK 85 100 100 86 2.3-2.6 3.0/7592=31, 450/7593=28...(10) H ARG 92 + HA3 GLY 88 OK 81 99 100 82 3.8-4.1 3.0/7592=29, 450/7593=24...(9) HE ARG 85 - HA3 GLY 88 far 0 70 0 - 5.7-9.3 H SER 44 - HA3 GLY 39 far 0 55 0 - 6.7-8.3 HE ARG 85 - HA2 GLY 88 far 0 71 0 - 7.4-10.8 Violated in 0 structures by 0.00 A. Peak 5782 from cnoeabs.peaks (7.96, 3.81, 46.68 ppm; 3.91 A): 4 out of 7 assignments used, quality = 1.00: * H ALA 89 + HA3 GLY 88 OK 100 100 100 100 3.2-3.4 3.6=100 H ALA 89 + HA2 GLY 88 OK 100 100 100 100 3.2-3.3 3.6=100 H ARG 92 + HA2 GLY 88 OK 85 99 100 85 2.3-2.6 3.0/7592=31, 450/7593=28...(10) H ARG 92 + HA3 GLY 88 OK 81 100 100 82 3.8-4.1 3.0/7592=29, 450/7593=25...(9) HE ARG 85 - HA3 GLY 88 far 0 71 0 - 5.7-9.3 H SER 44 - HA3 GLY 39 far 0 53 0 - 6.7-8.3 HE ARG 85 - HA2 GLY 88 far 0 70 0 - 7.4-10.8 Violated in 0 structures by 0.00 A. Peak 5783 from cnoeabs.peaks (7.72, 4.24, 53.63 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: * H SER 90 + HA ALA 89 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 91 - HA ALA 89 poor 15 73 50 41 4.9-5.2 1492/2.9=29, 4.4/7560=11...(4) H LEU 126 - HA ALA 122 lone 0 34 100 1 3.2-4.1 H ASN 118 - HA ALA 122 far 0 28 0 - 7.6-8.8 H LEU 58 - HA ALA 122 far 0 34 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 5784 from cnoeabs.peaks (7.72, 1.44, 18.69 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * H SER 90 + QB ALA 89 OK 100 100 100 100 2.3-2.7 438=100, 3.0/7571=41...(15) H LEU 91 - QB ALA 89 poor 15 73 20 - 4.2-4.5 H LEU 126 - QB ALA 122 far 0 63 0 - 4.4-5.3 H ASN 118 - QB ALA 122 far 0 54 0 - 5.5-6.4 HE21 GLN 103 - QB ALA 98 far 0 58 0 - 6.3-8.2 H LEU 58 - QB ALA 122 far 0 63 0 - 8.9-11.0 H LEU 58 - QB ALA 89 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 5785 from cnoeabs.peaks (7.75, 4.46, 59.75 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.99: * H LEU 91 + HA SER 90 OK 96 100 100 96 3.5-3.6 440=89, 5787/3.0=28...(6) H SER 90 + HA SER 90 OK 73 73 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5786 from cnoeabs.peaks (7.75, 3.80, 64.49 ppm; 3.60 A): 2 out of 3 assignments used, quality = 0.99: * H LEU 91 + HB2 SER 90 OK 97 100 100 97 2.5-2.8 440/3.0=56, 4.4=53...(10) H SER 90 + HB2 SER 90 OK 72 73 100 99 2.3-2.4 3.8=85, 1721/1.8=60...(11) H LEU 58 - HB2 SER 90 far 0 73 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 5787 from cnoeabs.peaks (7.75, 3.73, 64.49 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.98: * H LEU 91 + HB3 SER 90 OK 93 100 100 93 3.9-4.1 440/3.0=53, 442=50...(7) H SER 90 + HB3 SER 90 OK 71 73 100 97 3.0-3.1 3.8=79, 1213/1.8=56...(8) H LEU 58 - HB3 SER 90 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5788 from cnoeabs.peaks (7.96, 4.51, 54.41 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 92 + HA LEU 91 OK 100 100 100 100 3.5-3.5 3.6=100 H ALA 89 - HA LEU 91 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 5789 from cnoeabs.peaks (7.96, 1.74, 44.63 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 92 + HB2 LEU 91 OK 100 100 100 100 2.6-2.9 4.2=100 H ALA 89 + HB2 LEU 91 OK 88 100 100 88 4.8-5.1 1711/7584=50...(6) Violated in 0 structures by 0.00 A. Peak 5790 from cnoeabs.peaks (7.96, 1.43, 44.63 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 92 + HB3 LEU 91 OK 100 100 100 100 3.8-4.0 4.2=100 H ALA 89 - HB3 LEU 91 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 5791 from cnoeabs.peaks (7.96, 1.49, 26.38 ppm; 4.31 A): 5 out of 12 assignments used, quality = 1.00: * H ARG 92 + HG LEU 91 OK 100 100 100 100 3.7-4.2 5792/2.1=77, 4.2/4396=68...(10) H ALA 89 + HG LEU 91 OK 69 100 90 77 4.3-5.5 1494/1219=32...(6) H ARG 92 + HG3 ARG 92 OK 46 46 100 98 3.4-4.9 4.9=67, 1226/1.8=35...(11) H ARG 92 + HG2 ARG 92 OK 42 43 100 98 3.3-4.9 4.9=67, 3.0/4419=34...(12) H ARG 92 + HG LEU 93 OK 34 91 45 82 5.0-6.0 450/455=61, 449/2.1=32...(4) H ALA 89 - HG2 ARG 92 poor 15 42 35 - 4.8-7.2 H ALA 89 - HG3 ARG 92 poor 9 45 20 - 5.0-7.2 H ALA 89 - HG LEU 93 far 0 90 0 - 6.2-7.8 H LEU 114 - HG LEU 93 far 0 86 0 - 8.1-8.9 HE ARG 85 - HG3 ARG 92 far 0 33 0 - 8.7-14.3 HE ARG 85 - HG LEU 93 far 0 70 0 - 9.3-14.1 HE ARG 85 - HG2 ARG 92 far 0 30 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 5792 from cnoeabs.peaks (7.96, 0.82, 22.64 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 92 + QD2 LEU 91 OK 100 100 100 100 4.3-4.5 448=87, 3.6/4401=72...(10) H ALA 89 - QD2 LEU 91 far 0 100 0 - 5.4-6.1 H LEU 114 - QD2 LEU 91 far 0 97 0 - 9.3-10.2 Violated in 20 structures by 0.27 A. Peak 5793 from cnoeabs.peaks (7.96, 0.74, 26.35 ppm; 4.86 A): 3 out of 5 assignments used, quality = 1.00: * H ARG 92 + QD1 LEU 91 OK 100 100 100 100 4.4-4.7 5.0=92, 5792/2.1=90...(11) H ALA 89 + QD1 LEU 91 OK 52 100 55 95 5.1-6.1 1711/7588=71...(7) H LEU 114 + QD1 LEU 114 OK 50 50 100 100 3.6-3.6 4.4=100 H SER 44 - QD1 LEU 114 far 0 46 0 - 6.5-7.3 H LEU 114 - QD1 LEU 91 far 0 97 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 5794 from cnoeabs.peaks (7.09, 4.18, 56.14 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + HA ARG 92 OK 100 100 100 100 3.1-3.1 451=100, 450/3.0=49...(11) HE ARG 92 - HA ARG 92 far 0 92 0 - 4.6-5.6 QD PHE 83 - HA ARG 92 far 0 78 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 5801 from cnoeabs.peaks (8.54, 4.38, 53.97 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + HA LEU 93 OK 100 100 100 100 2.6-2.8 459=100, 461/3.0=33...(9) Violated in 0 structures by 0.00 A. Peak 5802 from cnoeabs.peaks (8.54, 1.47, 43.83 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + HB2 LEU 93 OK 100 100 100 100 2.0-2.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 5803 from cnoeabs.peaks (8.54, 1.38, 43.83 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + HB3 LEU 93 OK 100 100 100 100 3.5-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 5804 from cnoeabs.peaks (8.54, 1.49, 26.18 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 94 + HG LEU 93 OK 100 100 100 100 2.5-2.9 464/2.1=83, 463/2.1=79...(15) H GLY 86 - HG LEU 91 far 0 70 0 - 7.3-8.2 H GLU 94 - HG LEU 91 far 0 91 0 - 8.1-8.4 H GLY 86 - HG LEU 93 far 0 83 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 5805 from cnoeabs.peaks (8.54, 0.76, 24.83 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 94 + QD2 LEU 93 OK 100 100 100 100 3.9-4.0 463=97, 464/2.1=75...(12) H GLU 38 - QD2 LEU 111 poor 18 59 35 86 4.6-5.6 3.0/6709=50...(8) H LEU 41 - QD2 LEU 111 far 0 77 0 - 5.8-7.3 H GLY 86 - QD2 LEU 93 far 0 83 0 - 6.4-6.9 H GLU 38 - HG LEU 111 far 0 66 0 - 7.4-8.8 H LEU 41 - HG LEU 111 far 0 85 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 5806 from cnoeabs.peaks (8.54, 0.83, 25.26 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + QD1 LEU 93 OK 100 100 100 100 1.9-3.3 464=100, 463/2.1=71...(11) H GLY 86 - QD1 LEU 93 far 0 83 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 5807 from cnoeabs.peaks (8.40, 4.27, 56.38 ppm; 2.95 A): 1 out of 1 assignment used, quality = 1.00: * H THR 95 + HA GLU 94 OK 100 100 100 100 2.6-2.7 466=100, 468/2.9=36...(9) Violated in 0 structures by 0.00 A. Peak 5808 from cnoeabs.peaks (8.40, 2.00, 29.56 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H THR 95 + HB2 GLU 94 OK 100 100 100 100 2.1-2.5 467=100, 466/2.9=86...(8) H LEU 51 - HB3 ARG 53 far 4 36 10 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 5809 from cnoeabs.peaks (8.40, 1.95, 29.56 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H THR 95 + HB3 GLU 94 OK 100 100 100 100 3.6-3.8 468=100, 466/2.9=82...(7) H ILE 80 - HB3 ARG 85 far 0 34 0 - 8.6-11.2 H ILE 80 - HB2 ARG 85 far 0 34 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 5810 from cnoeabs.peaks (8.40, 2.24, 35.91 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * H THR 95 + HG2 GLU 94 OK 99 100 100 99 2.4-4.0 468/3.0=64, 467/3.0=64...(9) H THR 95 + HG3 GLU 94 OK 57 57 100 99 3.5-3.9 468/3.0=64, 467/3.0=64...(8) Violated in 0 structures by 0.00 A. Peak 5811 from cnoeabs.peaks (8.40, 2.27, 35.91 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: * H THR 95 + HG3 GLU 94 OK 100 100 100 100 3.5-3.9 468/3.0=66, 467/3.0=65...(8) H THR 95 + HG2 GLU 94 OK 57 57 100 99 2.4-4.0 468/3.0=66, 467/3.0=65...(9) Violated in 0 structures by 0.00 A. Peak 5813 from cnoeabs.peaks (7.39, 3.89, 68.17 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + HB THR 95 OK 100 100 100 100 1.9-2.6 473=100, 474/2.1=55...(11) Violated in 0 structures by 0.00 A. Peak 5814 from cnoeabs.peaks (7.39, 0.97, 21.16 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 96 + QG2 THR 95 OK 100 100 100 100 3.3-3.6 474=100, 473/2.1=84...(10) Violated in 0 structures by 0.00 A. Peak 5815 from cnoeabs.peaks (9.21, 4.81, 55.06 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HA PHE 96 OK 100 100 100 100 2.5-2.6 3.6=100 H ALA 98 - HA PHE 96 far 0 100 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 5816 from cnoeabs.peaks (9.21, 3.52, 38.61 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB2 PHE 96 OK 100 100 100 100 2.1-2.2 477=100, 478/1.8=84...(11) H ALA 98 - HB2 PHE 96 far 0 100 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 5817 from cnoeabs.peaks (9.21, 2.93, 38.61 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 97 + HB3 PHE 96 OK 100 100 100 100 3.5-3.7 478=100, 477/1.8=91...(8) H ALA 98 - HB3 PHE 96 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 5821 from cnoeabs.peaks (9.21, 4.84, 53.20 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 98 + HA ASP 97 OK 100 100 100 100 2.1-2.2 3.6=100 H ASP 97 + HA ASP 97 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 5822 from cnoeabs.peaks (9.21, 2.79, 43.47 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + HB2 ASP 97 OK 100 100 100 100 2.5-3.6 1256=100, 5823/1.8=73...(5) * H ALA 98 + HB2 ASP 97 OK 97 100 100 97 3.2-4.3 483/3.0=57, 484=52...(8) Violated in 0 structures by 0.00 A. Peak 5823 from cnoeabs.peaks (9.21, 2.60, 43.47 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H ASP 97 + HB3 ASP 97 OK 100 100 100 100 2.2-2.9 1257=99, 1256/1.8=70...(7) ! H ALA 98 - HB3 ASP 97 far 5 100 5 - 4.0-4.4 Violated in 0 structures by 0.00 A. Peak 5824 from cnoeabs.peaks (8.79, 4.13, 56.52 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + HA ALA 98 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5825 from cnoeabs.peaks (8.79, 1.42, 18.97 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 99 + QB ALA 98 OK 100 100 100 100 2.5-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 5826 from cnoeabs.peaks (8.22, 4.56, 56.07 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HA ASN 99 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5827 from cnoeabs.peaks (8.22, 2.84, 38.26 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 100 + HB2 ASN 99 OK 100 100 100 100 2.3-3.1 491=100, 1502/1263=79...(5) H ASP 100 - HB3 PHE 107 far 0 81 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5828 from cnoeabs.peaks (8.22, 2.72, 38.26 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 100 + HB3 ASN 99 OK 100 100 100 100 3.7-4.2 491/1.8=90, 4.6=86...(6) Violated in 0 structures by 0.00 A. Peak 5829 from cnoeabs.peaks (6.97, 4.35, 57.81 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 101 + HA ASP 100 OK 100 100 100 100 3.4-3.5 3.6=100 HD22 ASN 108 - HA ASP 100 far 0 100 0 - 7.4-10.4 QE PHE 107 - HA ASP 100 far 0 89 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 5830 from cnoeabs.peaks (6.97, 2.89, 39.63 ppm; 4.65 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 101 + HB2 ASP 100 OK 100 100 100 100 3.8-4.1 4.3=100 HD22 ASN 108 - HB2 ASP 100 poor 8 100 35 22 5.3-8.1 549/7838=16, 704/4816=4 QE PHE 107 - HB2 PHE 40 far 0 86 0 - 6.6-8.1 QE PHE 107 - HB2 ASP 100 far 0 89 0 - 8.1-8.8 HD22 ASN 12 - HB2 PHE 40 far 0 92 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 5831 from cnoeabs.peaks (6.97, 3.12, 39.63 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 101 + HB3 ASP 100 OK 100 100 100 100 2.6-4.1 4.3=100 HD22 ASN 108 - HB3 ASP 100 far 0 100 0 - 6.0-8.8 QE PHE 107 - HB3 ASP 100 far 0 89 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 5832 from cnoeabs.peaks (8.48, 4.49, 56.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HA LEU 101 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5833 from cnoeabs.peaks (8.48, 2.10, 42.21 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 102 + HB2 LEU 101 OK 100 100 100 100 3.9-4.1 4.6=100 H LEU 84 - HB2 LEU 101 far 0 89 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5834 from cnoeabs.peaks (8.48, 1.44, 42.21 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 102 + HB3 LEU 101 OK 100 100 100 100 2.5-2.8 4.6=100 H LEU 84 - HB3 LEU 101 far 0 89 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 5835 from cnoeabs.peaks (8.48, 1.62, 27.50 ppm; 4.96 A): 2 out of 5 assignments used, quality = 1.00: * H TYR 102 + HG LEU 101 OK 100 100 100 100 2.9-3.4 503=100, 505/2.1=87...(10) H PHE 40 + HB3 GLN 42 OK 33 42 85 92 4.8-7.5 1582/4.0=65, 3.6/6733=49...(4) H TYR 102 - HB3 GLN 42 far 0 46 0 - 6.1-9.7 H GLU 28 - HG2 ARG 53 far 0 77 0 - 8.3-11.2 H LEU 84 - HG LEU 101 far 0 89 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 5836 from cnoeabs.peaks (8.48, 0.99, 22.75 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 102 + QD1 LEU 101 OK 100 100 100 100 3.8-4.1 504=100, 3.6/4673=83...(14) H PHE 40 - QD1 LEU 101 far 0 97 0 - 7.5-8.6 H LEU 84 - QD1 LEU 101 far 0 89 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5837 from cnoeabs.peaks (8.48, 1.03, 27.12 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 102 + QD2 LEU 101 OK 100 100 100 100 4.0-4.4 505=100, 504/2.1=82...(14) H LEU 84 - QD2 LEU 101 far 0 89 0 - 6.8-7.9 H PHE 40 - QD2 LEU 101 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5838 from cnoeabs.peaks (7.89, 4.05, 62.54 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HA TYR 102 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5839 from cnoeabs.peaks (7.89, 3.04, 39.45 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB2 TYR 102 OK 100 100 100 100 3.4-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 5840 from cnoeabs.peaks (7.89, 3.00, 39.45 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HB3 TYR 102 OK 100 100 100 100 2.2-2.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 5843 from cnoeabs.peaks (7.47, 4.27, 54.96 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 104 + HA GLN 103 OK 100 100 100 100 3.2-3.4 3.6=100 H ALA 43 - HA GLN 103 far 0 81 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 5844 from cnoeabs.peaks (7.47, 2.37, 28.58 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + HB2 GLN 103 OK 100 100 100 100 4.2-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 5845 from cnoeabs.peaks (7.47, 1.98, 28.58 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + HB3 GLN 103 OK 100 100 100 100 3.2-3.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 5847 from cnoeabs.peaks (7.47, 2.52, 33.36 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 104 + HG3 GLN 103 OK 100 100 100 100 4.4-4.6 517=100, 3.6/4721=87...(4) Violated in 0 structures by 0.00 A. Peak 5848 from cnoeabs.peaks (8.09, 3.71, 46.42 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 105 + HA2 GLY 104 OK 100 100 100 100 2.5-3.1 3.6=100 H GLY 39 - HA2 GLY 104 far 0 99 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 5849 from cnoeabs.peaks (8.09, 3.86, 46.42 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 105 + HA3 GLY 104 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 39 - HA3 GLY 104 far 0 99 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 5850 from cnoeabs.peaks (8.63, 4.38, 55.52 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.98: * H ASN 106 + HA GLN 105 OK 98 100 100 98 3.4-3.5 3.6=83, 523/2.9=46...(8) Violated in 20 structures by 0.11 A. Peak 5851 from cnoeabs.peaks (8.63, 2.08, 29.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HB2 GLN 105 OK 100 100 100 100 3.7-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 5852 from cnoeabs.peaks (8.63, 1.82, 29.98 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 106 + HB3 GLN 105 OK 100 100 100 100 2.7-3.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 5853 from cnoeabs.peaks (8.63, 2.28, 33.51 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: H ASN 106 + HG3 GLN 105 OK 100 100 100 100 4.6-5.1 4.8=82, 525/3.0=74...(7) * H ASN 106 + HG2 GLN 105 OK 100 100 100 100 4.4-4.8 4.8=82, 525/3.0=74...(7) H LEU 117 - HG2 GLN 16 far 0 21 0 - 8.5-13.4 H VAL 120 - HG2 GLN 16 far 0 31 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 5854 from cnoeabs.peaks (8.63, 2.28, 33.51 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 106 + HG3 GLN 105 OK 100 100 100 100 4.6-5.1 4.8=85, 525/3.0=75...(7) H ASN 106 + HG2 GLN 105 OK 100 100 100 100 4.4-4.8 4.8=85, 525/3.0=75...(7) H VAL 120 - HG2 GLN 16 far 0 30 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 5855 from cnoeabs.peaks (8.95, 4.65, 53.03 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HA ASN 106 OK 100 100 100 100 2.2-2.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5856 from cnoeabs.peaks (8.95, 2.90, 37.18 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 107 + HB2 ASN 106 OK 100 100 100 100 3.9-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 5857 from cnoeabs.peaks (8.95, 2.72, 37.18 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 107 + HB3 ASN 106 OK 100 100 100 100 4.5-4.6 4.5=100 H PHE 107 - HB3 ASN 108 far 9 92 10 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 5858 from cnoeabs.peaks (8.84, 4.01, 61.43 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 108 + HA PHE 107 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5859 from cnoeabs.peaks (8.84, 3.11, 38.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HB2 PHE 107 OK 100 100 100 100 4.0-4.1 4.6=100 H ALA 14 - HB2 PHE 107 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 5860 from cnoeabs.peaks (8.84, 2.84, 38.54 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 108 + HB3 PHE 107 OK 100 100 100 100 2.8-3.0 540=100, 539/1.8=81, 537/1312=67 H ALA 14 - HB3 PHE 107 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 5864 from cnoeabs.peaks (7.48, 4.14, 56.45 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + HA ASN 108 OK 100 100 100 100 3.5-3.5 3.6=100 H GLY 104 - HA ALA 98 far 0 98 0 - 6.9-7.5 H LYS 109 - HA ALA 98 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 5865 from cnoeabs.peaks (7.48, 2.79, 36.99 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 109 + HB2 ASN 108 OK 100 100 100 100 2.7-3.8 546=100, 1511/1318=63...(4) Violated in 0 structures by 0.00 A. Peak 5866 from cnoeabs.peaks (7.48, 2.73, 36.99 ppm; 3.88 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 109 + HB3 ASN 108 OK 98 100 100 98 4.0-4.1 546/1.8=74, 4.6=59...(5) H LYS 109 + HB3 ASN 106 OK 81 92 95 93 4.6-4.8 7808/1.8=52, 547=45...(9) H GLY 104 - HB3 ASN 106 far 0 92 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 5867 from cnoeabs.peaks (6.79, 4.05, 58.55 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + HA LYS 109 OK 100 100 100 100 3.5-3.6 3.6=100 HE21 GLN 42 - HA LYS 109 far 0 71 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 5868 from cnoeabs.peaks (6.79, 1.94, 32.56 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + HB2 LYS 109 OK 100 100 100 100 3.7-4.1 552=100, 553/1.8=85...(8) HE21 GLN 42 - HB2 LYS 109 far 0 71 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 5869 from cnoeabs.peaks (6.79, 1.86, 32.56 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HB3 LYS 109 OK 100 100 100 100 2.5-3.0 553=100, 552/1.8=85...(8) HE21 GLN 42 - HB3 LYS 109 far 0 71 0 - 8.0-11.0 HD22 ASN 99 - HB3 LYS 109 far 0 65 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 5871 from cnoeabs.peaks (6.79, 1.55, 24.99 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 110 + HG3 LYS 109 OK 100 100 100 100 3.8-4.9 555=100, 1512/1327=90...(7) HE21 GLN 42 - HG3 LYS 109 far 0 71 0 - 8.8-12.0 HD22 ASN 99 - HG3 LYS 109 far 0 65 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 5876 from cnoeabs.peaks (7.70, 2.98, 64.26 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA VAL 110 OK 100 100 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 5877 from cnoeabs.peaks (7.70, 1.39, 29.93 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 111 + HB VAL 110 OK 99 100 100 99 2.3-3.1 5878/2.1=65, 564/2.1=58...(9) Violated in 0 structures by 0.00 A. Peak 5878 from cnoeabs.peaks (7.70, 0.14, 19.30 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + QG1 VAL 110 OK 100 100 100 100 3.5-4.0 563=75, 5877/2.1=72...(11) Violated in 7 structures by 0.02 A. Peak 5879 from cnoeabs.peaks (7.70, 0.01, 19.30 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 111 + QG2 VAL 110 OK 100 100 100 100 3.5-3.9 4.3=100 HE21 GLN 103 - QG2 VAL 110 far 0 97 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 5880 from cnoeabs.peaks (8.03, 3.61, 57.62 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HA LEU 111 OK 100 100 100 100 3.6-3.6 3.6=100 H THR 116 - HA LEU 111 far 0 92 0 - 6.1-7.2 H GLN 42 - HA LEU 111 far 0 85 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 5881 from cnoeabs.peaks (8.03, 1.39, 40.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HB2 LEU 111 OK 100 100 100 100 2.1-3.7 567=100, 568/1.8=86...(13) H THR 116 - HB2 LEU 111 far 0 92 0 - 6.4-8.7 H GLN 42 - HB2 LEU 111 far 0 85 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 5882 from cnoeabs.peaks (8.03, 1.21, 40.93 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HB3 LEU 111 OK 100 100 100 100 2.2-3.5 568=100, 567/1.8=86...(12) H GLN 42 - HB3 LEU 111 far 0 85 0 - 7.2-8.9 H THR 116 - HB3 LEU 111 far 0 92 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 5883 from cnoeabs.peaks (8.03, 0.75, 24.58 ppm; 4.80 A): 3 out of 10 assignments used, quality = 1.00: * H SER 112 + HG LEU 111 OK 100 100 100 100 3.2-4.5 4.9=96, 568/3.0=89...(11) H SER 112 + QD2 LEU 111 OK 76 76 100 100 4.0-4.6 568/3.1=87, 567/3.1=86...(11) H THR 116 + QD2 LEU 93 OK 26 73 40 89 5.5-6.2 4.1/8379=53, 590/2.1=42...(5) H GLN 42 - QD2 LEU 111 far 3 58 5 - 5.6-7.2 H THR 116 - HG LEU 111 far 0 92 0 - 6.0-8.2 H THR 116 - QD2 LEU 111 far 0 64 0 - 6.9-8.0 H GLN 42 - HG LEU 111 far 0 85 0 - 8.3-9.8 H SER 112 - QD2 LEU 93 far 0 85 0 - 8.5-9.5 H THR 19 - QD2 LEU 111 far 0 64 0 - 8.7-10.1 H THR 19 - HG LEU 111 far 0 92 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 5884 from cnoeabs.peaks (8.03, 0.80, 24.39 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * H SER 112 + QD1 LEU 111 OK 100 100 100 100 3.6-4.5 570=97, 568/5021=78...(9) H GLN 42 - QD1 LEU 111 poor 18 85 25 85 4.9-7.2 4766/7889=45...(4) H THR 116 - QD1 LEU 111 far 0 92 0 - 5.4-7.4 H THR 19 - QD1 LEU 111 far 0 92 0 - 7.6-8.4 Violated in 17 structures by 0.14 A. Peak 5885 from cnoeabs.peaks (8.03, 0.73, 24.77 ppm; 4.25 A): 2 out of 10 assignments used, quality = 1.00: * H SER 112 + QD2 LEU 111 OK 100 100 100 100 4.0-4.6 568/3.1=74, 567/3.1=73...(11) H SER 112 + HG LEU 111 OK 76 76 100 100 3.2-4.5 568/3.0=77, 567/3.0=76...(11) H THR 116 - QD2 LEU 93 far 0 66 0 - 5.5-6.2 H GLN 42 - QD2 LEU 111 far 0 85 0 - 5.6-7.2 H THR 116 - HG LEU 111 far 0 64 0 - 6.0-8.2 H THR 116 - QD2 LEU 111 far 0 92 0 - 6.9-8.0 H GLN 42 - HG LEU 111 far 0 58 0 - 8.3-9.8 H SER 112 - QD2 LEU 93 far 0 77 0 - 8.5-9.5 H THR 19 - QD2 LEU 111 far 0 92 0 - 8.7-10.1 H THR 19 - HG LEU 111 far 0 64 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 5886 from cnoeabs.peaks (7.58, 4.06, 61.58 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + HA SER 112 OK 100 100 100 100 3.4-3.5 3.6=100 H LYS 119 - HA SER 112 far 0 87 0 - 7.9-8.5 HE3 TRP 20 - HA SER 112 far 0 60 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 5887 from cnoeabs.peaks (7.58, 3.89, 62.40 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: H SER 113 + HB3 SER 112 OK 100 100 100 100 3.0-4.1 574=100, 572/3.9=48...(6) * H SER 113 + HB2 SER 112 OK 98 100 100 98 3.0-4.4 575/1.8=83, 4.5=49...(6) H LYS 119 - HB3 SER 112 far 0 87 0 - 9.1-10.9 H LYS 119 - HB2 SER 112 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5888 from cnoeabs.peaks (7.58, 3.89, 62.40 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * H SER 113 + HB3 SER 112 OK 100 100 100 100 3.0-4.1 575=100, 572/3.9=48...(6) H SER 113 + HB2 SER 112 OK 98 100 100 98 3.0-4.4 575/1.8=83, 4.5=49...(6) H LYS 119 - HB3 SER 112 far 0 87 0 - 9.1-10.9 H LYS 119 - HB2 SER 112 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 5890 from cnoeabs.peaks (7.97, 4.15, 63.31 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + HB2 SER 113 OK 100 100 100 100 2.5-3.7 578=100, 1516/1350=74...(11) Violated in 0 structures by 0.00 A. Peak 5891 from cnoeabs.peaks (7.97, 4.30, 63.31 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + HB3 SER 113 OK 100 100 100 100 2.7-4.1 4.7=90, 578/1.8=90...(10) Violated in 0 structures by 0.00 A. Peak 5892 from cnoeabs.peaks (8.37, 4.29, 57.63 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA LEU 114 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 5893 from cnoeabs.peaks (8.37, 2.08, 41.47 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HB2 LEU 114 OK 100 100 100 100 2.3-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 5894 from cnoeabs.peaks (8.37, 1.50, 41.47 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HB3 LEU 114 OK 100 100 100 100 3.7-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 5895 from cnoeabs.peaks (8.37, 1.98, 26.72 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HG LEU 114 OK 100 100 100 100 3.5-3.8 584=100, 582/3.0=94...(15) Violated in 0 structures by 0.00 A. Peak 5896 from cnoeabs.peaks (8.37, 0.85, 22.18 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 115 + QD2 LEU 114 OK 100 100 100 100 4.3-4.4 582/3.1=74, 3.6/5061=72...(14) H ILE 80 - QD2 LEU 114 far 0 99 0 - 8.6-9.7 Violated in 10 structures by 0.01 A. Peak 5897 from cnoeabs.peaks (8.37, 0.72, 26.03 ppm; 4.95 A): 3 out of 6 assignments used, quality = 1.00: * H VAL 115 + QD1 LEU 114 OK 100 100 100 100 4.1-4.6 5896/2.1=88, 582/3.1=88...(11) H ILE 80 + QD1 LEU 84 OK 38 64 75 80 5.3-6.0 4.0/7402=45...(5) H VAL 115 + QD2 LEU 54 OK 35 89 45 87 5.5-6.1 5896/5090=34...(6) H VAL 115 - QD1 LEU 91 far 0 54 0 - 7.1-7.8 H ILE 80 - QD2 LEU 54 far 0 87 0 - 9.0-10.6 H ILE 80 - QD1 LEU 114 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 5898 from cnoeabs.peaks (8.02, 3.62, 65.99 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * H THR 116 + HA VAL 115 OK 100 100 100 100 3.5-3.6 3.6=100 H THR 17 - HA VAL 115 far 0 73 0 - 5.6-6.6 H SER 112 - HA VAL 115 far 0 92 0 - 7.0-7.5 H THR 19 - HA VAL 115 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 5899 from cnoeabs.peaks (8.02, 2.14, 31.33 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * H THR 116 + HB VAL 115 OK 100 100 100 100 2.1-2.7 589=100, 5900/2.1=62...(8) H SER 112 - HB VAL 115 far 0 92 0 - 4.9-5.6 H THR 17 - HB VAL 115 far 0 73 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 5900 from cnoeabs.peaks (8.02, 0.83, 20.91 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H THR 116 + QG1 VAL 115 OK 100 100 100 100 3.3-3.7 589/2.1=78, 4.3=77...(8) H THR 17 - QG1 VAL 115 far 0 73 0 - 5.2-6.1 H SER 112 - QG1 VAL 115 far 0 92 0 - 5.8-6.3 H THR 19 - QG1 VAL 115 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 5901 from cnoeabs.peaks (8.02, 0.92, 22.11 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * H THR 116 + QG2 VAL 115 OK 99 100 100 99 3.4-3.7 589/2.1=67, 5900/2.1=59...(8) H SER 112 + QG2 VAL 115 OK 91 92 100 99 3.5-3.9 3.0/7974=55, 7917=38...(15) H THR 17 - QG2 VAL 115 far 4 73 5 - 4.4-5.2 H THR 19 - QG2 VAL 115 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 5902 from cnoeabs.peaks (8.66, 3.83, 66.80 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 117 + HA THR 116 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 120 + HA THR 116 OK 97 97 100 100 3.3-3.6 1394/8061=74...(16) Violated in 0 structures by 0.00 A. Peak 5903 from cnoeabs.peaks (8.66, 4.37, 67.81 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 117 + HB THR 116 OK 100 100 100 100 2.4-2.9 594=100, 595/2.1=67...(9) H VAL 120 - HB THR 116 far 0 97 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 5904 from cnoeabs.peaks (8.66, 1.27, 22.69 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 117 + QG2 THR 116 OK 100 100 100 100 3.5-3.7 595=67, 594/2.1=63...(12) H VAL 120 + QG2 THR 116 OK 97 97 100 100 2.9-3.4 1395/8054=63...(16) Violated in 0 structures by 0.00 A. Peak 5905 from cnoeabs.peaks (7.74, 3.99, 57.98 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 118 + HA LEU 117 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 91 - HA LEU 117 far 0 97 0 - 6.6-7.1 H LEU 58 - HA LEU 117 far 0 93 0 - 8.1-9.1 H SER 90 - HA LEU 117 far 0 93 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 5906 from cnoeabs.peaks (7.74, 1.77, 41.55 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 118 + HB2 LEU 117 OK 100 100 100 100 4.0-4.2 4.2=100 H LEU 91 - HB2 LEU 117 far 0 97 0 - 7.6-8.2 H LEU 58 - HB2 LEU 117 far 0 93 0 - 8.0-8.9 H SER 90 - HB2 LEU 117 far 0 93 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 5907 from cnoeabs.peaks (7.74, 2.23, 41.55 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 118 + HB3 LEU 117 OK 100 100 100 100 2.7-3.1 4.2=100 H LEU 58 - HB3 LEU 117 far 0 93 0 - 8.0-8.9 H LEU 91 - HB3 LEU 117 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 5908 from cnoeabs.peaks (7.74, 1.76, 27.10 ppm; 5.26 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 118 + HG LEU 117 OK 100 100 100 100 3.1-4.2 601/2.1=96, 599/3.0=91...(18) H LEU 58 + HG LEU 117 OK 41 93 55 80 5.6-6.6 5910/2.1=37, 4.8/7061=36...(5) H LEU 91 - HG LEU 117 far 0 97 0 - 8.6-9.1 H SER 90 - HG LEU 117 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 5909 from cnoeabs.peaks (7.74, 0.91, 23.92 ppm; 4.39 A): 5 out of 14 assignments used, quality = 1.00: * H ASN 118 + QD1 LEU 117 OK 100 100 100 100 4.1-4.4 601=100, 3.6/5159=75...(12) H LEU 58 + QD1 LEU 117 OK 57 93 100 61 4.3-5.1 5910/2.1=28, 5908/2.1=16...(7) H LEU 58 + QD2 LEU 59 OK 39 56 95 73 4.0-5.3 271/4.6=54, 7052/2.1=27 H LEU 58 + QD1 LEU 55 OK 37 52 100 71 3.8-4.6 8573/4.0=52, 271/5158=14...(7) H SER 90 + QD1 LEU 55 OK 22 52 100 42 4.7-5.2 7020/2.1=20...(4) H LEU 91 - QD2 LEU 59 poor 17 60 70 40 4.6-5.8 1220/2.1=24, 4.4/7086=19 H SER 90 - QD2 LEU 59 poor 14 56 25 - 4.8-6.1 H LEU 91 - QD1 LEU 55 lone 6 56 95 12 4.6-5.4 6165/7534=10, 7020/3253=2 H LEU 91 - QD1 LEU 117 far 5 97 5 - 5.2-5.6 H SER 90 - QD1 LEU 117 far 0 93 0 - 6.3-6.8 H ASN 118 - QD1 LEU 55 far 0 61 0 - 6.6-8.2 H ASN 118 - QD2 LEU 59 far 0 65 0 - 6.7-9.1 H LEU 126 - QD2 LEU 59 far 0 58 0 - 7.8-10.1 H LEU 126 - QD1 LEU 117 far 0 96 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 5910 from cnoeabs.peaks (7.74, 1.13, 26.08 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 118 + QD2 LEU 117 OK 100 100 100 100 4.2-4.9 601/2.1=85, 599/3.1=77...(14) H LEU 58 + QD2 LEU 117 OK 71 93 95 81 4.8-5.6 8573/7009=51...(6) H LEU 91 - QD2 LEU 117 far 0 97 0 - 7.1-7.9 H SER 90 - QD2 LEU 117 far 0 93 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 5911 from cnoeabs.peaks (7.60, 3.55, 56.04 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 119 + HA ASN 118 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 57 - HA ASN 118 far 0 100 0 - 8.6-10.6 H GLU 56 - HA ASN 118 far 0 71 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5912 from cnoeabs.peaks (7.60, 0.82, 37.24 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 119 + HB2 ASN 118 OK 100 100 100 100 2.4-3.9 606/1.8=94, 4.6=83...(6) H SER 113 - HB2 ASN 118 far 0 87 0 - 9.1-10.4 H ARG 57 - HB2 ASN 118 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 5913 from cnoeabs.peaks (7.60, 2.35, 37.24 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HB3 ASN 118 OK 100 100 100 100 2.4-3.6 606=100, 5912/1.8=71...(5) H SER 113 - HB3 ASN 118 far 0 87 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 5914 from cnoeabs.peaks (8.65, 3.83, 59.51 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HA LYS 119 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 117 - HA LYS 119 far 0 97 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 5915 from cnoeabs.peaks (8.65, 1.88, 32.09 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HB2 LYS 119 OK 100 100 100 100 2.3-2.5 611=100, 612/1.8=75...(14) H LEU 117 - HB2 LYS 119 far 0 97 0 - 4.8-5.5 Violated in 0 structures by 0.00 A. Peak 5916 from cnoeabs.peaks (8.65, 1.94, 32.09 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HB3 LYS 119 OK 100 100 100 100 3.0-3.3 612=100, 611/1.8=76...(14) H LEU 117 - HB3 LYS 119 far 0 97 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 5917 from cnoeabs.peaks (8.65, 1.46, 24.55 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 120 + HG2 LYS 119 OK 100 100 100 100 4.4-5.0 613=100, 612/2.9=90...(12) H LEU 117 - HG2 LYS 119 far 0 97 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 5918 from cnoeabs.peaks (8.65, 1.32, 24.55 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 120 + HG3 LYS 119 OK 100 100 100 100 4.3-5.0 614=100, 612/2.9=85...(12) H LEU 117 - HG3 LYS 119 far 5 97 5 - 5.5-7.9 H ASN 106 - HG3 LYS 46 far 0 75 0 - 8.4-10.7 H ASN 106 - HG2 LYS 46 far 0 75 0 - 9.9-11.6 Violated in 12 structures by 0.11 A. Peak 5920 from cnoeabs.peaks (8.65, 1.60, 28.93 ppm; 4.56 A): 3 out of 4 assignments used, quality = 0.80: H VAL 120 + HD2 LYS 119 OK 50 100 50 100 4.8-6.1 612/3.7=70, 611/3.7=69...(11) * H VAL 120 + HD3 LYS 119 OK 50 100 50 100 4.4-6.2 612/3.7=70, 611/3.7=69...(11) H LEU 117 + HD3 LYS 119 OK 21 97 35 63 4.8-8.1 3.6/7983=28, 1782/6.0=25...(5) H LEU 117 - HD2 LYS 119 far 0 97 0 - 6.3-7.6 Violated in 10 structures by 0.09 A. Peak 5921 from cnoeabs.peaks (8.65, 2.86, 41.91 ppm; 4.85 A): 4 out of 4 assignments used, quality = 0.99: H VAL 120 + HE3 LYS 119 OK 95 100 95 100 4.3-6.0 5290/8039=72, 612/4.9=59...(11) * H VAL 120 + HE2 LYS 119 OK 70 100 70 99 4.5-6.3 612/4.9=59, 611/4.9=58...(10) H LEU 117 + HE3 LYS 119 OK 31 97 50 65 5.3-7.6 595/8606=32, 3.6/5271=25...(4) H LEU 117 + HE2 LYS 119 OK 28 97 45 65 5.0-7.5 595/8606=32, 3.6/5261=25...(4) Violated in 0 structures by 0.00 A. Peak 5923 from cnoeabs.peaks (7.69, 4.08, 64.53 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HA VAL 120 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5924 from cnoeabs.peaks (7.69, 2.30, 31.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HB VAL 120 OK 100 100 100 100 3.5-3.9 621=100, 5926/2.1=83...(7) Violated in 0 structures by 0.00 A. Peak 5925 from cnoeabs.peaks (7.69, 1.03, 21.06 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + QG1 VAL 120 OK 100 100 100 100 3.9-4.1 3.9=100 Violated in 16 structures by 0.07 A. Peak 5926 from cnoeabs.peaks (7.69, 1.12, 21.17 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + QG2 VAL 120 OK 100 100 100 100 1.8-2.4 623=94, 621/2.1=62...(14) Violated in 0 structures by 0.00 A. Peak 5927 from cnoeabs.peaks (7.65, 4.41, 62.70 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + HA THR 121 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 108 - HA SER 113 far 0 45 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 5928 from cnoeabs.peaks (7.65, 4.56, 69.65 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + HB THR 121 OK 100 100 100 100 3.8-4.1 626=100, 627/2.1=94...(6) H GLU 56 - HB THR 121 far 0 57 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 5929 from cnoeabs.peaks (7.65, 1.38, 22.16 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 122 + QG2 THR 121 OK 100 100 100 100 3.2-3.8 627=100, 624/1399=71...(11) H GLU 56 - QG2 THR 121 far 0 57 0 - 7.2-8.7 Violated in 2 structures by 0.00 A. Peak 5930 from cnoeabs.peaks (8.16, 4.27, 53.98 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA ALA 122 OK 100 100 100 100 3.4-3.5 629=100, 630/2.1=75...(4) Violated in 2 structures by 0.00 A. Peak 5931 from cnoeabs.peaks (8.16, 1.41, 18.59 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + QB ALA 122 OK 100 100 100 100 2.5-3.0 630=100, 629/2.1=67...(8) Violated in 0 structures by 0.00 A. Peak 5932 from cnoeabs.peaks (7.78, 4.63, 54.44 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HA ASP 123 OK 100 100 100 100 3.3-3.5 634=100, 633/3.0=54...(7) Violated in 20 structures by 0.17 A. Peak 5933 from cnoeabs.peaks (7.78, 2.75, 40.70 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HB2 ASP 123 OK 100 100 100 100 3.0-4.1 635=100, 636/1.8=83...(6) Violated in 2 structures by 0.00 A. Peak 5934 from cnoeabs.peaks (7.78, 2.66, 40.70 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 124 + HB3 ASP 123 OK 100 100 100 100 3.5-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 5935 from cnoeabs.peaks (8.32, 4.14, 62.07 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 125 + HA ILE 124 OK 98 100 100 98 3.4-3.5 638=78, 1527/3.0=45...(10) H SER 74 - HA SER 78 far 0 42 0 - 7.9-8.5 Violated in 20 structures by 0.41 A. Peak 5936 from cnoeabs.peaks (8.32, 1.98, 38.44 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + HB ILE 124 OK 100 100 100 100 3.0-3.1 639=100, 640/2.1=80...(12) Violated in 0 structures by 0.00 A. Peak 5937 from cnoeabs.peaks (8.32, 0.96, 17.23 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 125 + QG2 ILE 124 OK 100 100 100 100 3.7-3.9 640=100, 5935/5337=69...(11) H THR 62 - QG2 ILE 124 far 0 100 0 - 9.7-13.4 Violated in 19 structures by 0.07 A. Peak 5938 from cnoeabs.peaks (8.32, 1.55, 27.37 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 125 + HG12 ILE 124 OK 100 100 100 100 4.2-4.4 641=100, 1527/1413=86...(9) H THR 62 - HG2 ARG 57 far 0 55 0 - 9.3-11.1 H ILE 22 - HG2 ARG 57 far 0 37 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 5939 from cnoeabs.peaks (8.32, 1.24, 27.37 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 125 + HG13 ILE 124 OK 100 100 100 100 5.0-5.1 5935/5339=91...(9) Violated in 20 structures by 0.10 A. Peak 5940 from cnoeabs.peaks (8.32, 0.89, 13.31 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 125 + QD1 ILE 124 OK 100 100 100 100 4.9-5.0 641/2.1=85, 5935/5340=84...(9) H CYS 87 - QD1 ILE 124 far 0 85 0 - 8.7-10.9 H THR 62 - QD1 ILE 124 far 0 100 0 - 9.0-11.6 Violated in 16 structures by 0.01 A. Peak 5941 from cnoeabs.peaks (7.72, 3.95, 45.33 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 126 + HA2 GLY 125 OK 98 100 100 98 2.2-3.1 3.6=92, 644/3.0=60, 645/1.8=41 H LEU 126 + HA3 GLY 125 OK 98 100 100 98 3.4-3.6 3.6=92, 644/3.0=60, 645/1.8=42 H LEU 58 - HA2 GLY 25 far 0 50 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 5942 from cnoeabs.peaks (7.72, 3.95, 45.33 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: H LEU 126 + HA2 GLY 125 OK 98 100 100 98 2.2-3.1 3.6=92, 644/3.0=60, 645/1.8=41 * H LEU 126 + HA3 GLY 125 OK 98 100 100 98 3.4-3.6 3.6=92, 644/3.0=60, 645/1.8=42 H LEU 58 - HA2 GLY 25 far 0 50 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 5944 from cnoeabs.peaks (8.45, 4.21, 60.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.98: * H GLN 16 + HA SER 13 OK 98 100 100 98 3.6-4.3 1536=53, 34/5949=52...(10) H LEU 51 - HA VAL 26 far 0 64 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 5945 from cnoeabs.peaks (2.08, 4.21, 60.93 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.45: HB3 GLN 16 + HA SER 13 OK 45 100 50 90 3.6-5.7 5948=41, 3.0/8181=36...(7) ! HB2 GLN 16 - HA SER 13 poor 18 100 20 89 4.0-6.1 3.0/8181=36, 1.8/5948=35...(7) HB2 GLU 15 - HA SER 13 poor 14 99 25 55 4.0-5.5 6300/3.6=33...(3) HB2 ARG 57 - HA VAL 26 far 0 98 0 - 6.7-7.6 HG3 PRO 37 - HA SER 13 far 0 60 0 - 6.8-8.1 HB2 LEU 114 - HA SER 13 far 0 100 0 - 6.9-8.1 HG LEU 21 - HA VAL 26 far 0 99 0 - 8.1-8.8 HB3 GLU 38 - HA SER 13 far 0 85 0 - 8.6-11.4 Violated in 20 structures by 0.97 A. Peak 5946 from cnoeabs.peaks (4.21, 2.08, 28.51 ppm; 3.94 A): 3 out of 4 assignments used, quality = 0.87: HA SER 13 + HB3 GLN 16 OK 74 100 75 98 3.6-5.7 5947=77, 8181/3.0=46...(7) HA THR 17 + HB2 GLN 16 OK 29 85 35 98 4.2-5.6 3.0/36=34, ~39=24...(20) HA THR 17 + HB3 GLN 16 OK 29 85 35 98 4.7-5.6 3.0/36=35, ~39=24...(18) ! HA SER 13 - HB2 GLN 16 poor 19 100 20 97 4.0-6.1 5947/1.8=65, 8181/3.0=46...(7) Violated in 6 structures by 0.05 A. Peak 5947 from cnoeabs.peaks (2.08, 4.21, 60.93 ppm; 3.55 A): 1 out of 7 assignments used, quality = 0.45: * HB3 GLN 16 + HA SER 13 OK 45 100 50 90 3.6-5.7 5948=41, 3.0/8181=36...(7) HB2 GLN 16 - HA SER 13 poor 20 100 20 - 4.0-6.1 HB2 GLU 15 - HA SER 13 poor 14 99 25 55 4.0-5.5 6300/3.6=33...(3) HB2 ARG 57 - HA VAL 26 far 0 97 0 - 6.7-7.6 HB2 LEU 114 - HA SER 13 far 0 100 0 - 6.9-8.1 HG LEU 21 - HA VAL 26 far 0 99 0 - 8.1-8.8 HB3 GLU 38 - HA SER 13 far 0 83 0 - 8.6-11.4 Violated in 20 structures by 0.97 A. Peak 5948 from cnoeabs.peaks (4.21, 2.08, 28.51 ppm; 3.94 A): 3 out of 4 assignments used, quality = 0.87: * HA SER 13 + HB3 GLN 16 OK 74 100 75 98 3.6-5.7 5947=77, 8181/3.0=46...(7) HA THR 17 + HB2 GLN 16 OK 29 85 35 98 4.2-5.6 3.0/37=34, ~39=24...(20) HA THR 17 + HB3 GLN 16 OK 29 85 35 98 4.7-5.6 3.0/37=35, ~39=24...(18) HA SER 13 - HB2 GLN 16 poor 20 100 20 - 4.0-6.1 Violated in 6 structures by 0.05 A. Peak 5949 from cnoeabs.peaks (7.99, 4.21, 60.93 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.98: * H THR 17 + HA SER 13 OK 98 100 100 98 4.4-4.8 34/5944=63, 4.1/5947=52...(7) H THR 116 - HA SER 13 far 0 73 0 - 8.1-9.3 H LEU 114 - HA SER 13 far 0 78 0 - 8.5-9.5 H THR 19 - HA SER 13 far 0 73 0 - 8.6-9.3 Violated in 4 structures by 0.01 A. Peak 5951 from cnoeabs.peaks (7.99, 4.02, 55.48 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * H THR 17 + HA ALA 14 OK 100 100 100 100 3.0-3.5 820/5952=64, 6330/2.1=52...(13) H THR 19 - HA ALA 14 far 0 73 0 - 6.6-7.7 H LEU 114 - HA ALA 14 far 0 78 0 - 7.0-7.6 H THR 116 - HA ALA 14 far 0 73 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 5952 from cnoeabs.peaks (4.33, 4.02, 55.48 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 17 + HA ALA 14 OK 100 100 100 100 2.0-3.5 5953=69, 2.1/6295=58...(14) HA PHE 40 - HA ALA 14 far 0 97 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 5953 from cnoeabs.peaks (4.02, 4.33, 67.65 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 14 + HB THR 17 OK 100 100 100 100 2.0-3.5 5952=100, 6295/2.1=73...(14) HA GLN 16 - HB THR 17 far 0 97 0 - 5.7-6.0 HD3 PRO 37 - HB THR 17 far 0 78 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 5954 from cnoeabs.peaks (8.59, 4.02, 55.48 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 18 + HA ALA 14 OK 100 100 100 100 3.7-5.0 44/5952=68, 825/6296=66...(9) Violated in 1 structures by 0.02 A. Peak 5956 from cnoeabs.peaks (8.59, 3.85, 60.09 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 18 + HA GLU 15 OK 100 100 100 100 3.4-4.1 1545=100, 825/6319=67...(7) H ILE 34 - HA GLU 15 far 0 100 0 - 5.7-9.2 Violated in 0 structures by 0.00 A. Peak 5957 from cnoeabs.peaks (2.36, 3.85, 60.09 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 15 + HA GLU 15 OK 97 97 100 100 2.2-3.8 1923=65, 1.8/1909=65...(15) * HB VAL 18 + HA GLU 15 OK 93 100 100 93 3.4-3.9 2.1/6319=51, 2.1/6320=44...(8) HG2 MET 11 - HA GLU 15 far 0 83 0 - 6.3-12.0 Violated in 3 structures by 0.01 A. Peak 5958 from cnoeabs.peaks (3.85, 2.36, 31.57 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 15 + HB VAL 18 OK 98 100 100 98 3.4-3.9 6319/2.1=68, 6320/2.1=61...(8) HA THR 19 + HB VAL 18 OK 98 99 100 99 4.0-4.3 3.0/48=65, 6372/2.1=58...(9) HA GLU 15 - HG2 MET 11 far 0 58 0 - 6.3-12.0 HB2 SER 13 - HG2 MET 11 far 0 40 0 - 6.9-11.9 HA THR 33 - HB VAL 18 far 0 97 0 - 6.9-9.6 HB2 SER 13 - HB VAL 18 far 0 81 0 - 9.3-10.6 HB THR 33 - HB VAL 18 far 0 96 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 5959 from cnoeabs.peaks (8.02, 3.85, 60.09 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.99: * H THR 19 + HA GLU 15 OK 97 100 100 97 4.5-5.1 49/6319=66, 46/1545=65...(4) H THR 17 + HA GLU 15 OK 72 73 100 98 4.1-4.6 34/3.6=53, 4.7/1545=52...(6) Violated in 0 structures by 0.00 A. Peak 5960 from cnoeabs.peaks (8.59, 4.03, 58.89 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 18 + HA GLN 16 OK 100 100 100 100 3.6-4.3 1432/3.6=79, 46/1550=69...(7) H ILE 34 - HA GLN 16 far 0 100 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 5961 from cnoeabs.peaks (8.02, 4.03, 58.89 ppm; 3.83 A): 3 out of 4 assignments used, quality = 1.00: * H THR 19 + HA GLN 16 OK 98 100 100 98 3.5-4.1 1550=79, 829/5962=59...(6) H THR 17 + HA GLN 16 OK 73 73 100 100 3.5-3.5 3.6=100 H SER 112 + HA LYS 109 OK 29 42 100 71 3.6-4.1 1754/3.6=39, 1755=30...(5) H THR 116 - HA LYS 109 far 0 50 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 5962 from cnoeabs.peaks (4.25, 4.03, 58.89 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.97: * HB THR 19 + HA GLN 16 OK 97 100 100 97 3.4-3.9 5963=78, 2.1/6378=51...(6) HA THR 17 - HA GLN 16 far 0 93 0 - 4.7-4.9 HA GLU 94 - HA LYS 109 far 0 32 0 - 8.9-9.8 Violated in 19 structures by 0.20 A. Peak 5963 from cnoeabs.peaks (4.03, 4.25, 68.61 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 16 + HB THR 19 OK 100 100 100 100 3.4-3.9 5962=100, 6378/2.1=60...(6) HA ALA 14 - HB THR 19 far 0 97 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 5964 from cnoeabs.peaks (8.28, 4.03, 58.89 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 20 + HA GLN 16 OK 100 100 100 100 3.8-4.5 1556=100, 5462/5962=78...(6) H ILE 22 - HA GLN 16 far 0 73 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 5966 from cnoeabs.peaks (8.28, 4.23, 67.21 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: * H TRP 20 + HA THR 17 OK 99 100 100 99 3.5-4.0 833/5967=62, 834/5969=60...(10) H ILE 22 - HA THR 17 far 0 73 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 5967 from cnoeabs.peaks (3.70, 4.23, 67.21 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 20 + HA THR 17 OK 100 100 100 100 2.0-3.8 1.8/5969=74, 8459/3.2=60...(10) Violated in 0 structures by 0.00 A. Peak 5968 from cnoeabs.peaks (4.23, 3.70, 28.23 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 17 + HB2 TRP 20 OK 100 100 100 100 2.0-3.8 5967=88, 5969/1.8=69...(10) HB THR 19 + HB2 TRP 20 OK 74 93 90 88 4.4-6.1 5462/833=65, ~6379=39...(5) HA ILE 22 - HB2 TRP 20 far 0 85 0 - 7.6-8.7 HA SER 13 - HB2 TRP 20 far 0 85 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 5969 from cnoeabs.peaks (3.22, 4.23, 67.21 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HA THR 17 OK 100 100 100 100 2.3-3.6 1.8/5967=83, 834/5966=64...(11) Violated in 0 structures by 0.00 A. Peak 5970 from cnoeabs.peaks (4.23, 3.22, 28.23 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 17 + HB3 TRP 20 OK 100 100 100 100 2.3-3.6 5969=78, 5967/1.8=73...(10) HB THR 19 + HB3 TRP 20 OK 74 93 90 88 4.5-6.0 5462/834=65, ~6379=39...(5) HA ILE 22 - HB3 TRP 20 far 0 85 0 - 7.6-8.7 HA SER 13 - HB3 TRP 20 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 5973 from cnoeabs.peaks (8.21, 3.48, 68.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 21 + HA VAL 18 OK 100 100 100 100 3.4-3.8 1560=100, 2126/6359=62...(9) Violated in 0 structures by 0.00 A. Peak 5974 from cnoeabs.peaks (1.93, 3.48, 68.10 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.85: * HB2 LEU 21 + HA VAL 18 OK 85 100 85 100 2.9-5.3 3.1/6359=67, 1.8/5976=62...(11) HB ILE 22 - HA VAL 18 far 0 89 0 - 6.1-7.0 HB3 PRO 30 - HA VAL 18 far 0 81 0 - 8.0-10.1 HB2 GLU 28 - HA VAL 18 far 0 78 0 - 8.7-10.7 HB3 MET 11 - HA VAL 18 far 0 97 0 - 9.9-16.9 Violated in 16 structures by 0.60 A. Peak 5975 from cnoeabs.peaks (3.48, 1.93, 41.51 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.81: * HA VAL 18 + HB2 LEU 21 OK 65 100 65 100 2.9-5.3 5974=94, 6359/3.1=65...(11) HA LEU 84 + HB2 LEU 84 OK 45 45 100 100 2.4-3.0 3.0=100 HB2 SER 44 - HB2 LEU 21 far 0 76 0 - 5.7-7.5 HB3 SER 44 - HB2 LEU 21 far 0 87 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 5976 from cnoeabs.peaks (1.05, 3.48, 68.10 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 21 + HA VAL 18 OK 100 100 100 100 3.0-4.8 1.8/5974=92, 5977=91...(12) HG13 ILE 34 - HA VAL 18 far 0 95 0 - 7.4-9.8 QG2 THR 33 - HA VAL 18 far 0 100 0 - 9.3-12.0 QD2 LEU 101 - HA VAL 18 far 0 87 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 5977 from cnoeabs.peaks (3.48, 1.05, 41.51 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 18 + HB3 LEU 21 OK 100 100 100 100 3.0-4.8 5976=100, 5974/1.8=94...(12) HB2 SER 44 - HB3 LEU 21 far 0 76 0 - 6.0-7.8 HB3 SER 44 - HB3 LEU 21 far 0 87 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 5978 from cnoeabs.peaks (8.30, 3.48, 68.10 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA VAL 18 OK 100 100 100 100 4.1-4.9 1566=86, 65/1560=66...(9) H TRP 20 + HA VAL 18 OK 71 73 100 96 4.0-4.4 51/3.6=56, 4.7/1560=53...(7) Violated in 0 structures by 0.00 A. Peak 5980 from cnoeabs.peaks (8.30, 3.84, 66.74 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 22 + HA THR 19 OK 100 100 100 100 3.3-3.6 1565=100, 2147/5982=61...(10) H TRP 20 + HA THR 19 OK 73 73 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 5981 from cnoeabs.peaks (1.91, 3.84, 66.74 ppm; 3.53 A): 2 out of 5 assignments used, quality = 0.99: * HB ILE 22 + HA THR 19 OK 99 100 100 99 2.9-3.5 5982=74, 2.1/6370=53...(10) HB2 LYS 119 + HA THR 116 OK 62 64 100 98 1.9-2.7 7990/3.2=44, 1.8/5211=36...(15) HB2 LEU 21 - HA THR 19 far 0 89 0 - 5.3-6.8 HB2 GLU 28 - HA THR 19 far 0 100 0 - 8.6-10.5 HB3 MET 11 - HA THR 19 far 0 99 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 5982 from cnoeabs.peaks (3.84, 1.91, 38.29 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 19 + HB ILE 22 OK 99 100 100 99 2.9-3.5 6370/2.1=65, 5981=61...(10) HB3 SER 29 - HB ILE 22 far 3 57 5 - 4.6-6.0 HA GLU 15 - HB ILE 22 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5983 from cnoeabs.peaks (8.74, 3.84, 66.74 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 23 + HA THR 19 OK 100 100 100 100 3.8-4.8 1571=100, 74/5982=83...(8) H GLU 15 - HA THR 19 far 0 71 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 5985 from cnoeabs.peaks (8.74, 4.60, 59.75 ppm; 6.02 A): 1 out of 1 assignment used, quality = 1.00: * H THR 23 + HA TRP 20 OK 100 100 100 100 3.9-4.3 1570=100, 857/5987=94...(6) Violated in 0 structures by 0.00 A. Peak 5986 from cnoeabs.peaks (4.51, 4.60, 59.75 ppm; 3.47 A): 0 out of 1 assignment used, quality = 0.00: ! HB THR 23 - HA TRP 20 far 0 100 0 - 4.5-5.1 Violated in 20 structures by 1.33 A. Peak 5987 from cnoeabs.peaks (4.60, 4.51, 68.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.75: * HA TRP 20 + HB THR 23 OK 75 100 80 94 4.5-5.1 8199/2.1=63, 1570/857=50...(7) Violated in 20 structures by 0.74 A. Peak 5990 from cnoeabs.peaks (8.09, 3.38, 57.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA LEU 21 OK 100 100 100 100 3.4-3.6 1574=100, 861/5991=68...(10) Violated in 0 structures by 0.00 A. Peak 5991 from cnoeabs.peaks (1.51, 3.38, 57.72 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 24 + HA LEU 21 OK 100 100 100 100 2.0-2.7 5992=77, 1.8/5993=71...(12) HB3 LEU 114 - HA LEU 21 far 0 99 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 5992 from cnoeabs.peaks (3.38, 1.51, 43.84 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 21 + HB2 LEU 24 OK 100 100 100 100 2.0-2.7 5991=100, 5993/1.8=82...(12) HA VAL 50 - HB2 LEU 24 far 0 99 0 - 7.7-9.0 HA2 GLY 86 - HB3 LEU 58 far 0 29 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 5993 from cnoeabs.peaks (1.22, 3.38, 57.72 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 24 + HA LEU 21 OK 100 100 100 100 3.4-4.2 1.8/5991=83, 5994=78...(11) QG2 VAL 18 - HA LEU 21 far 0 95 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 5994 from cnoeabs.peaks (3.38, 1.22, 43.84 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 21 + HB3 LEU 24 OK 100 100 100 100 3.4-4.2 5993=100, 5991/1.8=91...(11) HA VAL 50 - HB3 LEU 24 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 5995 from cnoeabs.peaks (8.09, 4.21, 64.47 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 24 + HA ILE 22 OK 100 100 100 100 4.0-4.4 1572=100, 1438/3.6=91...(10) Violated in 0 structures by 0.00 A. Peak 5996 from cnoeabs.peaks (8.09, 4.14, 65.35 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 39 + HA PRO 37 OK 100 100 100 100 3.6-4.2 152/3.6=91, 1448/1581=86...(7) H THR 33 - HA PRO 37 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 5997 from cnoeabs.peaks (8.49, 4.14, 65.35 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HA PRO 37 OK 100 100 100 100 2.8-3.1 1581=100, 937/5998=55...(14) H SER 13 - HA PRO 37 far 0 96 0 - 9.1-10.3 H LYS 31 - HA PRO 37 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5998 from cnoeabs.peaks (2.90, 4.14, 65.35 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 40 + HA PRO 37 OK 100 100 100 100 2.0-3.6 5999=76, 1.8/6000=72...(11) HB3 ASN 12 - HA PRO 37 far 0 97 0 - 7.1-9.7 HE2 LYS 32 - HA PRO 37 far 0 65 0 - 9.0-15.2 HE3 LYS 32 - HA PRO 37 far 0 63 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 5999 from cnoeabs.peaks (4.14, 2.90, 39.72 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 37 + HB2 PHE 40 OK 100 100 100 100 2.0-3.6 5998=100, 6000/1.8=83...(11) HA ALA 98 - HB2 ASP 100 far 0 98 0 - 6.3-7.0 HA ASN 108 - HB2 ASP 100 far 0 99 0 - 7.5-8.2 HB2 SER 113 - HB2 ASP 100 far 0 96 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 6000 from cnoeabs.peaks (3.35, 4.14, 65.35 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HA PRO 37 OK 100 100 100 100 2.1-3.8 6001=87, 1.8/5998=77...(11) Violated in 0 structures by 0.00 A. Peak 6001 from cnoeabs.peaks (4.14, 3.35, 39.72 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 37 + HB3 PHE 40 OK 100 100 100 100 2.1-3.8 6000=100, 5998/1.8=83...(11) Violated in 0 structures by 0.00 A. Peak 6002 from cnoeabs.peaks (8.54, 4.14, 65.35 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA PRO 37 OK 99 100 100 99 3.3-4.6 1587=76, 1449/1581=61...(10) H GLU 38 + HA PRO 37 OK 81 81 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6003 from cnoeabs.peaks (8.49, 3.76, 61.13 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.84: * H PHE 40 + HA GLU 38 OK 84 100 85 99 4.2-5.0 1579=84, 1448/153=63...(8) H SER 13 - HA GLU 38 far 0 96 0 - 6.4-8.7 Violated in 20 structures by 0.61 A. Peak 6004 from cnoeabs.peaks (8.54, 3.76, 61.13 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA GLU 38 OK 99 100 100 99 3.7-4.3 1586=67, 944/6005=49...(13) H GLU 38 + HA GLU 38 OK 81 81 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6005 from cnoeabs.peaks (1.98, 3.76, 61.13 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.60: * HB2 LEU 41 + HA GLU 38 OK 60 100 60 99 3.3-5.3 1.8/6007=59, 6006=48...(15) HG LEU 45 - HA GLU 38 far 0 97 0 - 7.5-9.8 HG LEU 114 - HA GLU 38 far 0 100 0 - 7.9-8.8 Violated in 13 structures by 0.62 A. Peak 6006 from cnoeabs.peaks (3.76, 1.98, 41.64 ppm; 4.63 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 38 + HB2 LEU 41 OK 100 100 100 100 3.3-5.3 6005=100, 6007/1.8=89...(15) HA LEU 54 - HB2 LEU 55 far 0 59 0 - 5.6-5.7 HA CYS 87 - HB2 LEU 55 far 0 64 0 - 5.9-6.7 HB3 SER 13 - HB2 LEU 41 far 0 99 0 - 8.6-11.0 HD2 PRO 30 - HB2 LEU 41 far 0 99 0 - 9.0-12.2 HB3 SER 90 - HB2 LEU 55 far 0 38 0 - 9.3-10.6 Violated in 8 structures by 0.17 A. Peak 6007 from cnoeabs.peaks (1.66, 3.76, 61.13 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.60: * HB3 LEU 41 + HA GLU 38 OK 60 100 60 100 3.3-5.5 1.8/6005=88, 6008=65...(13) HB3 GLN 42 - HA GLU 38 far 4 83 5 - 5.0-6.9 HG3 GLN 42 - HA GLU 38 far 3 60 5 - 4.7-8.5 HB ILE 34 - HA GLU 38 far 0 98 0 - 7.9-8.9 Violated in 12 structures by 0.60 A. Peak 6008 from cnoeabs.peaks (3.76, 1.66, 41.64 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 38 + HB3 LEU 41 OK 100 100 100 100 3.3-5.5 6007=100, 6005/1.8=98...(13) HB3 SER 13 - HB3 LEU 41 far 0 99 0 - 8.8-11.0 HD2 PRO 30 - HB3 LEU 41 far 0 99 0 - 9.8-12.3 Violated in 12 structures by 0.23 A. Peak 6009 from cnoeabs.peaks (8.05, 3.76, 61.13 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 42 + HA GLU 38 OK 100 100 100 100 4.2-5.0 1593=100, 1450/1586=65...(12) H SER 112 - HA GLU 38 far 0 85 0 - 8.2-9.2 Violated in 3 structures by 0.02 A. Peak 6010 from cnoeabs.peaks (8.54, 3.60, 47.07 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 41 + HA2 GLY 39 OK 100 100 100 100 4.0-5.0 1583=100, 1449/3.6=93...(9) H GLU 38 + HA2 GLY 39 OK 73 81 100 91 5.2-5.5 152/2.9=79, ~153=54, 4768/4783=4 Violated in 0 structures by 0.00 A. Peak 6011 from cnoeabs.peaks (8.05, 3.60, 47.07 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HA2 GLY 39 OK 100 100 100 100 3.3-5.1 1591=100, 1592/1.8=73...(10) Violated in 5 structures by 0.07 A. Peak 6012 from cnoeabs.peaks (0.92, 3.60, 47.07 ppm; 4.99 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 42 + HA2 GLY 39 OK 100 100 100 100 2.9-5.4 6013=100, 1.8/6015=84...(8) QD1 LEU 41 - HA2 GLY 39 far 9 92 10 - 5.3-7.4 QD2 LEU 41 - HA2 GLY 39 far 3 63 5 - 5.8-7.1 QD2 LEU 27 - HA2 GLY 39 far 0 99 0 - 8.4-9.4 QD1 LEU 27 - HA2 GLY 39 far 0 98 0 - 8.7-10.2 Violated in 6 structures by 0.08 A. Peak 6013 from cnoeabs.peaks (3.60, 0.92, 27.10 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 39 + HB2 GLN 42 OK 100 100 100 100 2.9-5.4 6012=84, 6015/1.8=77...(8) HA LEU 111 - HB2 GLN 42 far 0 100 0 - 7.3-8.8 Violated in 8 structures by 0.17 A. Peak 6014 from cnoeabs.peaks (1.64, 3.60, 47.07 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 42 + HA2 GLY 39 OK 100 100 100 100 2.7-5.3 6015=100, 1.8/6013=84...(8) HB3 LEU 41 - HA2 GLY 39 poor 18 83 25 89 4.9-8.0 4.2/1591=60, 4.1/1583=59...(6) HB ILE 34 - HA2 GLY 39 far 0 97 0 - 9.2-10.4 HG LEU 101 - HA2 GLY 39 far 0 89 0 - 9.4-12.2 Violated in 3 structures by 0.03 A. Peak 6015 from cnoeabs.peaks (3.60, 1.64, 27.10 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 39 + HB3 GLN 42 OK 100 100 100 100 2.7-5.3 6013/1.8=82, 6014=80...(8) HA2 GLY 48 - HG LEU 101 far 3 30 10 - 5.6-7.0 HA LEU 111 - HB3 GLN 42 far 0 100 0 - 7.0-9.7 HA2 GLY 39 - HG LEU 101 far 0 46 0 - 9.4-12.2 HA LEU 111 - HG LEU 101 far 0 45 0 - 9.7-10.3 Violated in 3 structures by 0.04 A. Peak 6016 from cnoeabs.peaks (7.50, 3.60, 47.07 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 43 + HA2 GLY 39 OK 100 100 100 100 4.0-6.0 1598=100, 1599/1.8=83...(7) H GLY 104 - HA2 GLY 39 far 0 81 0 - 8.0-11.9 Violated in 4 structures by 0.08 A. Peak 6017 from cnoeabs.peaks (8.05, 4.34, 60.39 ppm; 5.54 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 42 + HA PHE 40 OK 100 100 100 100 4.2-5.3 1589=100, 1450/3.6=92...(7) Violated in 0 structures by 0.00 A. Peak 6018 from cnoeabs.peaks (7.50, 4.34, 60.39 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 43 + HA PHE 40 OK 99 100 100 99 3.4-4.0 1597=83, 959/6020=74...(6) Violated in 0 structures by 0.00 A. Peak 6019 from cnoeabs.peaks (1.34, 4.34, 60.39 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 43 + HA PHE 40 OK 100 100 100 100 2.2-3.5 6020=100, 959/6018=48...(7) QG2 THR 17 - HA PHE 40 far 0 100 0 - 8.5-9.5 HG3 LYS 46 - HA PHE 40 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6020 from cnoeabs.peaks (4.34, 1.34, 17.95 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + QB ALA 43 OK 100 100 100 100 2.2-3.5 6019=98, 6018/959=48...(7) HB THR 17 - QB ALA 43 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 6023 from cnoeabs.peaks (7.95, 3.64, 57.53 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * H SER 44 + HA LEU 41 OK 100 100 100 100 3.3-3.7 1603=100, 963/6026=64...(13) H ASP 47 - HA LEU 41 far 0 73 0 - 7.9-9.0 H LEU 114 - HA LEU 41 far 0 73 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6024 from cnoeabs.peaks (3.46, 3.64, 57.53 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 44 + HA LEU 41 OK 100 100 100 100 3.0-5.0 6025=94, 1.8/6027=78...(7) HA VAL 18 - HA LEU 41 far 4 76 5 - 4.9-6.0 HD2 PRO 37 - HA LEU 41 far 0 65 0 - 8.8-9.8 Violated in 13 structures by 0.31 A. Peak 6025 from cnoeabs.peaks (3.64, 3.46, 62.81 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + HB2 SER 44 OK 100 100 100 100 3.0-5.0 6024=100, 6026/1.8=83...(8) HA LYS 46 - HB2 SER 44 far 0 99 0 - 7.5-8.7 Violated in 12 structures by 0.26 A. Peak 6026 from cnoeabs.peaks (3.50, 3.64, 57.53 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 44 + HA LEU 41 OK 100 100 100 100 2.3-4.1 6027=92, 1.8/6025=69...(10) HA VAL 18 - HA LEU 41 far 0 87 0 - 4.9-6.0 Violated in 1 structures by 0.00 A. Peak 6027 from cnoeabs.peaks (3.64, 3.50, 62.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 41 + HB3 SER 44 OK 100 100 100 100 2.3-4.1 6026=100, 6024/1.8=75...(10) HA LYS 46 - HB3 SER 44 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 6030 from cnoeabs.peaks (7.78, 3.21, 60.03 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA GLN 42 OK 100 100 100 100 3.1-3.7 1607=100, 4.0/6032=77...(9) H GLY 48 - HA GLN 42 far 0 89 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 6031 from cnoeabs.peaks (1.75, 3.21, 60.03 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 45 + HA GLN 42 OK 100 100 100 100 2.0-2.7 6032=100, 3.1/6786=42...(12) HG2 GLN 42 + HA GLN 42 OK 99 99 100 100 2.7-4.2 2844=99, 1.8/2852=74...(20) HB3 LYS 46 - HA GLN 42 far 5 100 5 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 6032 from cnoeabs.peaks (3.21, 1.75, 43.18 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.86: * HA GLN 42 + HB2 LEU 45 OK 86 100 100 86 2.0-2.7 6031=26, 6786/3.1=25...(11) HB3 PHE 83 - HB2 LEU 45 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 6033 from cnoeabs.peaks (1.45, 3.21, 60.03 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA GLN 42 OK 100 100 100 100 3.5-4.4 1.8/6032=100...(8) HB3 LEU 101 - HA GLN 42 poor 19 97 20 - 6.0-7.1 HD2 LYS 46 - HA GLN 42 far 0 99 0 - 6.1-8.2 QB ALA 14 - HA GLN 42 far 0 92 0 - 6.8-8.1 QB ALA 98 - HA GLN 42 far 0 65 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 6035 from cnoeabs.peaks (7.78, 3.92, 54.55 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HA ALA 43 OK 100 100 100 100 3.7-4.8 1605=93, 6838/2.1=86...(9) H GLY 48 - HA ALA 43 far 0 89 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 6037 from cnoeabs.peaks (7.57, 3.26, 68.05 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HA VAL 49 OK 100 100 100 100 3.5-3.9 1616=100, 1008/6041=56...(9) H CYS 76 - HA VAL 49 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 6038 from cnoeabs.peaks (2.45, 3.26, 68.05 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 52 + HA VAL 49 OK 100 100 100 100 3.1-5.6 6039=89, 1.8/6041=81...(12) Violated in 13 structures by 0.22 A. Peak 6039 from cnoeabs.peaks (3.26, 2.45, 27.40 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + HB2 CYS 52 OK 100 100 100 100 3.1-5.6 6038=100, 6041/1.8=86...(12) Violated in 9 structures by 0.10 A. Peak 6040 from cnoeabs.peaks (3.12, 3.26, 68.05 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HB3 CYS 52 + HA VAL 49 OK 100 100 100 100 2.9-4.8 6041=78, 1.8/6038=66...(11) HD3 ARG 53 + HA VAL 49 OK 31 81 40 95 3.4-6.7 6971/3.2=52, ~6968=44...(9) HB3 CYS 76 - HA VAL 49 far 0 100 0 - 7.1-9.0 Violated in 1 structures by 0.01 A. Peak 6041 from cnoeabs.peaks (3.26, 3.12, 27.40 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 49 + HB3 CYS 52 OK 100 100 100 100 2.9-4.8 6038/1.8=78, 6040=77...(11) Violated in 1 structures by 0.00 A. Peak 6042 from cnoeabs.peaks (8.54, 3.26, 68.05 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HA VAL 49 OK 100 100 100 100 3.9-4.8 1621=100, 8407/3030=79...(8) Violated in 0 structures by 0.00 A. Peak 6044 from cnoeabs.peaks (8.54, 3.39, 66.83 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 53 + HA VAL 50 OK 100 100 100 100 3.0-3.8 1620=100, 1012/6047=62...(15) Violated in 0 structures by 0.00 A. Peak 6045 from cnoeabs.peaks (1.74, 3.39, 66.83 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 53 + HA VAL 50 OK 100 100 100 100 2.4-4.5 6046=100, 1.8/6047=85...(12) HB VAL 66 - HA VAL 50 far 0 99 0 - 5.9-10.2 HB2 LEU 45 - HA VAL 50 far 0 96 0 - 8.3-9.5 HB3 LEU 55 - HA VAL 50 far 0 73 0 - 8.8-9.4 Violated in 2 structures by 0.00 A. Peak 6046 from cnoeabs.peaks (3.39, 1.74, 29.79 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 50 + HB2 ARG 53 OK 100 100 100 100 2.4-4.5 6045=96, 6047/1.8=84...(12) HA LEU 21 - HB2 ARG 53 far 0 99 0 - 7.6-8.4 Violated in 2 structures by 0.01 A. Peak 6047 from cnoeabs.peaks (2.02, 3.39, 66.83 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 53 + HA VAL 50 OK 100 100 100 100 2.3-4.1 6048=89, 1.8/6046=69...(12) HB2 GLU 56 - HA VAL 50 far 0 85 0 - 6.9-9.0 HB2 LEU 55 - HA VAL 50 far 0 78 0 - 7.6-8.4 HG3 PRO 70 - HA VAL 50 far 0 83 0 - 9.2-11.8 Violated in 1 structures by 0.00 A. Peak 6048 from cnoeabs.peaks (3.39, 2.02, 29.79 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 50 + HB3 ARG 53 OK 100 100 100 100 2.3-4.1 6047=100, 6046/1.8=74...(13) HA VAL 50 - HB2 GLU 56 far 0 65 0 - 6.9-9.0 HA LEU 21 - HB3 ARG 53 far 0 99 0 - 7.1-8.0 HA2 GLY 86 - HB2 GLU 56 far 0 48 0 - 8.5-10.4 HA LEU 21 - HB2 GLU 56 far 0 62 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6049 from cnoeabs.peaks (8.94, 3.39, 66.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA VAL 50 OK 100 100 100 100 3.5-4.0 1626=100, 1462/1620=75...(11) Violated in 0 structures by 0.00 A. Peak 6050 from cnoeabs.peaks (8.54, 3.56, 57.49 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 53 + HA LEU 51 OK 100 100 100 100 4.3-5.1 1461/3.6=92...(5) H GLY 86 - HA LEU 51 far 0 90 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6051 from cnoeabs.peaks (8.94, 3.56, 57.49 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 54 + HA LEU 51 OK 100 100 100 100 3.6-4.1 1625=100, 1023/8425=61...(11) Violated in 0 structures by 0.00 A. Peak 6052 from cnoeabs.peaks (2.33, 3.56, 57.49 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 54 + HA LEU 51 OK 100 100 100 100 2.5-3.5 6053=88, 1.8/6055=71...(9) HB3 GLU 82 - HA LEU 51 far 0 98 0 - 8.0-9.6 HB2 GLU 82 - HA LEU 51 far 0 98 0 - 8.1-10.8 HG3 GLU 56 - HA LEU 51 far 0 92 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 6053 from cnoeabs.peaks (3.56, 2.33, 42.10 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 54 OK 100 100 100 100 2.5-3.5 6052=100, 6055/1.8=77...(9) HA2 GLY 48 - HB2 LEU 54 far 0 78 0 - 7.9-10.0 HA ASN 118 - HB2 LEU 54 far 0 97 0 - 8.8-9.7 HB2 ASP 47 - HB2 LEU 54 far 0 85 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 6054 from cnoeabs.peaks (1.15, 3.56, 57.49 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 54 + HA LEU 51 OK 100 100 100 100 3.5-5.0 6055=80, 1.8/6052=75...(10) QD2 LEU 117 + HA LEU 51 OK 44 81 65 84 4.9-5.5 8012/8425=51...(6) QG2 VAL 50 - HA LEU 51 far 0 81 0 - 5.3-5.4 Violated in 2 structures by 0.02 A. Peak 6055 from cnoeabs.peaks (3.56, 1.15, 42.10 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 54 OK 100 100 100 100 3.5-5.0 6052/1.8=84, 8425/3.1=74...(10) HA ASN 118 - HB3 LEU 54 far 0 97 0 - 8.7-9.5 HA2 GLY 48 - HB3 LEU 54 far 0 78 0 - 8.9-11.5 HB2 ASP 47 - HB3 LEU 54 far 0 85 0 - 9.6-12.4 Violated in 2 structures by 0.03 A. Peak 6056 from cnoeabs.peaks (8.12, 3.56, 57.49 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HA LEU 51 OK 100 100 100 100 4.2-4.8 1631=100, 243/1625=78...(8) HD22 ASN 79 - HA LEU 51 far 0 93 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6058 from cnoeabs.peaks (8.12, 4.22, 65.82 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HA CYS 52 OK 100 100 100 100 3.4-3.9 1630=100, 1026/6059=69...(7) HD22 ASN 79 - HA CYS 52 far 0 93 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 6059 from cnoeabs.peaks (2.00, 4.22, 65.82 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 55 + HA CYS 52 OK 100 100 100 100 2.8-3.4 6060=82, 8309/7146=73...(7) HB3 ARG 53 - HA CYS 52 far 0 78 0 - 5.8-6.6 HG LEU 45 - HA CYS 52 far 0 60 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 6060 from cnoeabs.peaks (4.22, 2.00, 41.36 ppm; 4.87 A): 1 out of 7 assignments used, quality = 1.00: * HA CYS 52 + HB2 LEU 55 OK 100 100 100 100 2.8-3.4 6059=100, 7146/8309=79...(7) HA THR 17 - HB2 LEU 41 far 0 56 0 - 7.0-8.6 HA VAL 66 - HB2 LEU 55 far 0 99 0 - 8.1-11.0 HA3 GLY 48 - HB2 LEU 55 far 0 68 0 - 8.9-10.4 HA VAL 26 - HB2 LEU 55 far 0 100 0 - 9.5-10.1 HA SER 13 - HB2 LEU 41 far 0 63 0 - 9.8-10.6 HA3 GLY 48 - HB2 LEU 41 far 0 37 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 6061 from cnoeabs.peaks (1.72, 4.22, 65.82 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 55 + HA CYS 52 OK 100 100 100 100 4.2-4.9 6062=100, 1.8/6059=91...(5) HB2 ARG 53 - HA CYS 52 poor 15 73 20 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 6062 from cnoeabs.peaks (4.22, 1.72, 41.36 ppm; 5.08 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 52 + HB3 LEU 55 OK 100 100 100 100 4.2-4.9 6061=99, 6059/1.8=91...(5) HA3 GLY 48 - HB3 LEU 77 far 0 59 0 - 7.6-9.1 HA VAL 66 - HB3 LEU 77 far 0 91 0 - 9.6-11.2 HA3 GLY 48 - HB3 LEU 55 far 0 68 0 - 9.7-11.5 HA VAL 66 - HB3 LEU 55 far 0 99 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 6063 from cnoeabs.peaks (7.57, 4.22, 65.82 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H CYS 52 + HA CYS 52 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 57 - HA CYS 52 far 0 78 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 6064 from cnoeabs.peaks (8.12, 3.89, 59.20 ppm; 5.58 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HA ARG 53 OK 100 100 100 100 4.2-4.9 1628=100, 243/3.6=92...(6) HD22 ASN 79 - HA ARG 53 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6065 from cnoeabs.peaks (7.62, 3.89, 59.20 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA ARG 53 OK 100 100 100 100 3.1-3.6 1635=88, 3.7/6069=49...(13) H ARG 57 + HA ARG 53 OK 59 63 100 94 3.7-4.5 1640=41, 4.6/1635=40...(11) Violated in 0 structures by 0.00 A. Peak 6066 from cnoeabs.peaks (2.04, 3.89, 59.20 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HA ARG 53 OK 98 100 100 98 2.0-4.1 1.8/6068=65, 6067=50...(9) HB3 ARG 53 + HA ARG 53 OK 85 85 100 100 2.6-3.0 3.0=100 HB ILE 63 - HA ARG 53 far 0 73 0 - 5.0-6.8 HG3 PRO 60 - HA ARG 53 far 0 99 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6067 from cnoeabs.peaks (3.89, 2.04, 29.53 ppm; 4.07 A): 2 out of 12 assignments used, quality = 1.00: * HA ARG 53 + HB2 GLU 56 OK 99 100 100 99 2.0-4.1 6068/1.8=72, 6066=53...(9) HA ARG 53 + HB3 ARG 53 OK 65 65 100 100 2.6-3.0 3.0=100 HB THR 62 - HB2 GLU 56 far 0 65 0 - 6.2-7.8 HA2 GLY 2 - HB3 GLU 38 far 0 34 0 - 6.6-33.3 HB3 ASN 79 - HB3 ARG 81 far 0 93 0 - 7.0-8.7 HA3 GLY 2 - HB3 GLU 38 far 0 34 0 - 7.4-33.0 HB2 SER 13 - HB3 GLU 38 far 0 33 0 - 7.7-11.1 HB THR 95 - HB3 ARG 81 far 0 93 0 - 7.9-9.7 HB3 ASN 79 - HB3 ARG 53 far 0 64 0 - 8.6-10.8 HD3 PRO 68 - HB3 ARG 53 far 0 35 0 - 9.2-11.2 HA ILE 34 - HB3 GLU 38 far 0 34 0 - 9.5-11.5 HA2 GLY 2 - HB2 GLU 56 far 0 90 0 - 9.5-37.8 Violated in 0 structures by 0.00 A. Peak 6068 from cnoeabs.peaks (1.79, 3.89, 59.20 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.97: * HB3 GLU 56 + HA ARG 53 OK 97 100 100 97 2.0-3.4 6069=71, 3.7/1635=43...(8) HG13 ILE 63 - HA ARG 53 poor 13 63 35 60 4.2-6.2 ~6962=21, 7132/1635=19...(9) HB3 ARG 57 - HA ARG 53 far 8 83 10 - 4.5-7.5 HB2 PRO 60 - HA ARG 53 far 0 97 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 6069 from cnoeabs.peaks (3.89, 1.79, 29.53 ppm; 4.30 A): 1 out of 8 assignments used, quality = 0.99: * HA ARG 53 + HB3 GLU 56 OK 99 100 100 99 2.0-3.4 6068=88, 1635/3.7=54...(8) HA ARG 53 - HB3 ARG 57 poor 18 45 40 - 4.5-7.5 HB THR 62 - HB3 GLU 56 far 0 65 0 - 6.4-7.3 HA2 GLY 2 - HB3 ARG 57 far 0 36 0 - 7.3-32.1 HA3 GLY 2 - HB3 ARG 57 far 0 36 0 - 8.4-32.1 HB THR 62 - HB3 ARG 57 far 0 23 0 - 9.6-10.9 HB3 ASN 79 - HB3 GLU 56 far 0 100 0 - 9.6-12.8 HD3 PRO 68 - HB3 GLU 56 far 0 65 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 6070 from cnoeabs.peaks (7.59, 3.89, 59.20 ppm; 4.33 A): 3 out of 3 assignments used, quality = 1.00: * H ARG 57 + HA ARG 53 OK 99 100 100 99 3.7-4.5 1640=77, 7032/6505=46...(11) H GLU 56 + HA ARG 53 OK 62 63 100 99 3.1-3.6 1635=63, 3.7/6069=54...(12) H CYS 52 + HA ARG 53 OK 23 78 35 83 5.0-5.4 1461/3.0=61, 1617/3.6=39...(5) Violated in 0 structures by 0.00 A. Peak 6071 from cnoeabs.peaks (7.62, 3.75, 57.78 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.98: * H GLU 56 + HA LEU 54 OK 96 100 100 96 3.9-4.6 250/3.6=66, 1634/3.0=46...(7) H ARG 57 + HA LEU 54 OK 62 63 100 99 3.3-3.9 1639=63, 3.7/6073=56...(10) Violated in 0 structures by 0.00 A. Peak 6072 from cnoeabs.peaks (7.59, 3.75, 57.78 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 57 + HA LEU 54 OK 100 100 100 100 3.3-3.9 1639=100, 1039/6073=63...(10) H GLU 56 + HA LEU 54 OK 55 63 100 88 3.9-4.6 4.6/1639=47, 250/3.6=42...(7) H CYS 52 - HA LEU 54 far 0 78 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 6073 from cnoeabs.peaks (2.07, 3.75, 57.78 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.99: * HB2 ARG 57 + HA LEU 54 OK 99 100 100 99 3.2-4.0 1.8/6076=60...(9) HG LEU 21 - HA LEU 54 far 0 97 0 - 6.0-6.6 HB ILE 63 - HA LEU 54 far 0 99 0 - 9.0-10.8 HB2 LEU 114 - HA LEU 54 far 0 97 0 - 9.0-9.8 HG3 PRO 60 - HA LEU 54 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 6074 from cnoeabs.peaks (3.75, 2.07, 29.15 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 54 + HB2 ARG 57 OK 96 100 100 96 3.2-4.0 6073=59, 1639/1039=42...(9) HA GLU 38 + HB3 GLU 38 OK 90 90 100 100 2.4-2.9 3.0=100 HB3 SER 13 - HB3 GLU 38 far 0 81 0 - 7.0-11.3 HB3 SER 35 - HB3 GLU 38 far 0 90 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 6075 from cnoeabs.peaks (1.81, 3.75, 57.78 ppm; 4.43 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ARG 57 + HA LEU 54 OK 100 100 100 100 2.3-5.2 1.8/6073=81, 6076=79...(8) HB3 GLU 56 + HA LEU 54 OK 28 83 45 74 5.0-6.3 4.6/1639=46, 3.7/6071=34...(4) HG3 ARG 53 - HA LEU 54 far 0 92 0 - 6.1-6.5 HG13 ILE 63 - HA LEU 54 far 0 99 0 - 7.6-8.7 HB2 PRO 60 - HA LEU 54 far 0 98 0 - 8.9-10.7 Violated in 5 structures by 0.05 A. Peak 6076 from cnoeabs.peaks (3.75, 1.81, 29.15 ppm; 4.50 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 54 + HB3 ARG 57 OK 100 100 100 100 2.3-5.2 6073/1.8=82, 6075=78...(8) HA LEU 54 + HB3 GLU 56 OK 21 45 60 77 5.0-6.3 1639/4.6=47, 6071/3.7=35...(4) HA CYS 87 - HB3 GLU 56 far 0 41 0 - 9.2-11.2 HA3 GLY 86 - HB3 GLU 56 far 0 24 0 - 9.5-11.4 Violated in 4 structures by 0.03 A. Peak 6077 from cnoeabs.peaks (7.59, 4.06, 57.73 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 57 + HA LEU 55 OK 100 100 100 100 4.0-4.5 1637=100, 1466/8573=69...(9) H GLU 56 + HA LEU 55 OK 63 63 100 100 3.4-3.5 3.6=100 H CYS 52 - HA LEU 55 far 0 78 0 - 7.6-7.9 H LYS 119 - HA LEU 55 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 6079 from cnoeabs.peaks (7.56, 3.74, 59.68 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 76 + HA GLU 73 OK 100 100 100 100 2.9-4.0 1648=100, 356/1643=64...(7) Violated in 0 structures by 0.00 A. Peak 6080 from cnoeabs.peaks (2.82, 3.74, 59.68 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 76 + HA GLU 73 OK 100 100 100 100 2.0-4.0 1.8/6082=77...(6) HB2 TYR 67 - HA GLU 73 far 0 83 0 - 8.2-9.7 HB3 TYR 67 - HA GLU 73 far 0 83 0 - 8.3-10.6 HB2 ASN 79 - HA GLU 73 far 0 73 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 6081 from cnoeabs.peaks (3.74, 2.82, 27.90 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + HB2 CYS 76 OK 100 100 100 100 2.0-4.0 6080=100, 6082/1.8=94...(6) Violated in 0 structures by 0.00 A. Peak 6082 from cnoeabs.peaks (3.11, 3.74, 59.68 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: * HB3 CYS 76 + HA GLU 73 OK 95 100 95 100 2.8-5.7 1.8/6080=81, 6083=77...(5) HD3 ARG 81 - HA GLU 73 far 0 90 0 - 9.8-12.7 Violated in 5 structures by 0.08 A. Peak 6083 from cnoeabs.peaks (3.74, 3.11, 27.90 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 73 + HB3 CYS 76 OK 100 100 100 100 2.8-5.7 6082=100, 6080/1.8=91...(5) Violated in 1 structures by 0.03 A. Peak 6084 from cnoeabs.peaks (8.51, 3.74, 59.68 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA GLU 73 OK 100 100 100 100 3.4-5.4 1653=100, 1479/1648=74...(9) Violated in 1 structures by 0.02 A. Peak 6086 from cnoeabs.peaks (8.51, 3.95, 61.57 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA SER 74 OK 100 100 100 100 3.2-4.2 1652=100, 1144/7298=72...(9) Violated in 0 structures by 0.00 A. Peak 6087 from cnoeabs.peaks (1.19, 3.95, 61.57 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.95: * HB2 LEU 77 + HA SER 74 OK 95 100 95 100 4.5-5.5 1.8/6089=84, 6088=76...(10) Violated in 20 structures by 0.54 A. Peak 6088 from cnoeabs.peaks (3.95, 1.19, 41.21 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 74 + HB2 LEU 77 OK 100 100 100 100 4.5-5.5 6087=100, 6089/1.8=93...(10) Violated in 14 structures by 0.15 A. Peak 6089 from cnoeabs.peaks (1.71, 3.95, 61.57 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 77 + HA SER 74 OK 100 100 100 100 2.9-3.8 6090=76, 1.8/6087=70...(11) HB3 ARG 71 - HA SER 74 far 0 87 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 6090 from cnoeabs.peaks (3.95, 1.71, 41.21 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 74 + HB3 LEU 77 OK 100 100 100 100 2.9-3.8 6089=100, 6087/1.8=82...(11) HA ARG 85 - HB3 LEU 55 far 0 79 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 6091 from cnoeabs.peaks (8.07, 3.95, 61.57 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA SER 74 OK 100 100 100 100 3.8-4.5 1658=100, 366/1652=78...(10) Violated in 0 structures by 0.00 A. Peak 6092 from cnoeabs.peaks (8.51, 3.58, 59.35 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 77 + HA GLU 75 OK 100 100 100 100 4.4-5.2 1479/3.6=89, 366/1657=80...(7) Violated in 0 structures by 0.00 A. Peak 6093 from cnoeabs.peaks (8.07, 3.58, 59.35 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA GLU 75 OK 100 100 100 100 3.4-4.0 1657=100, 1148/6096=61...(11) Violated in 0 structures by 0.00 A. Peak 6094 from cnoeabs.peaks (4.30, 3.58, 59.35 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 78 + HA GLU 75 OK 100 100 100 100 2.1-4.4 6095=94, 1.8/6096=77...(7) HA LYS 65 - HA GLU 75 far 0 98 0 - 9.8-11.7 Violated in 3 structures by 0.03 A. Peak 6095 from cnoeabs.peaks (3.58, 4.30, 62.60 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB2 SER 78 OK 100 100 100 100 2.1-4.4 6094=100, 6096/1.8=80...(7) HA2 GLY 48 - HB2 SER 78 far 0 100 0 - 6.2-8.6 HD2 PRO 70 - HB2 SER 78 far 0 68 0 - 7.4-10.3 Violated in 2 structures by 0.02 A. Peak 6096 from cnoeabs.peaks (4.13, 3.58, 59.35 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 78 + HA GLU 75 OK 100 100 100 100 2.4-4.3 6097=85, 1.8/6094=76...(7) HB3 SER 72 - HA GLU 75 poor 19 96 20 - 4.0-7.2 Violated in 3 structures by 0.02 A. Peak 6097 from cnoeabs.peaks (3.58, 4.13, 62.60 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 SER 78 OK 100 100 100 100 2.4-4.3 6096=100, 6094/1.8=82...(7) HA2 GLY 48 - HB3 SER 78 far 0 100 0 - 7.3-9.4 HD2 PRO 70 - HB3 SER 78 far 0 68 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 6098 from cnoeabs.peaks (7.84, 3.58, 59.35 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 79 + HA GLU 75 OK 100 100 100 100 4.2-5.0 373/1657=85, 375/6094=85...(8) Violated in 0 structures by 0.00 A. Peak 6099 from cnoeabs.peaks (8.07, 4.36, 62.51 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * H SER 78 + HA CYS 76 OK 100 100 100 100 4.0-4.3 1655=100, 366/3.6=84...(5) Violated in 0 structures by 0.00 A. Peak 6100 from cnoeabs.peaks (7.84, 4.36, 62.51 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 79 + HA CYS 76 OK 100 100 100 100 3.4-4.1 1662=100, 373/1655=59...(8) H PHE 83 - HA CYS 76 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 6101 from cnoeabs.peaks (2.84, 4.36, 62.51 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.80: HB2 CYS 76 + HA CYS 76 OK 73 73 100 100 2.5-3.0 3.0=100 HB2 TYR 67 + HA CYS 76 OK 26 100 40 64 3.9-5.3 6102=30, 7461/7326=18...(7) HB3 TYR 67 - HA CYS 76 far 10 100 10 - 4.6-6.8 ! HB2 ASN 79 - HA CYS 76 far 0 100 0 - 4.8-5.9 HG CYS 52 - HA CYS 76 far 0 98 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 6102 from cnoeabs.peaks (4.36, 2.84, 37.82 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.92: HA CYS 76 + HB2 TYR 67 OK 73 100 100 73 3.9-5.3 7326/7461=27, 6101=26...(7) * HA CYS 76 + HB2 ASN 79 OK 69 100 70 98 4.8-5.9 1662/1151=70...(6) HA CYS 76 - HB3 TYR 67 poor 20 100 20 - 4.6-6.8 Violated in 6 structures by 0.02 A. Peak 6103 from cnoeabs.peaks (3.88, 4.36, 62.51 ppm; 5.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 79 + HA CYS 76 OK 100 100 100 100 3.4-4.5 6104=100, 1152/1662=95...(7) HD2 PRO 68 - HA CYS 76 far 0 60 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 6104 from cnoeabs.peaks (4.36, 3.88, 37.82 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 76 + HB3 ASN 79 OK 100 100 100 100 3.4-4.5 1662/1152=82, 6103=62...(7) Violated in 0 structures by 0.00 A. Peak 6105 from cnoeabs.peaks (8.37, 4.36, 62.51 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 80 + HA CYS 76 OK 99 100 100 99 4.5-5.4 1482/1662=84...(6) H SER 74 - HA CYS 76 far 0 63 0 - 6.8-7.3 Violated in 2 structures by 0.01 A. Peak 6107 from cnoeabs.peaks (8.37, 3.84, 57.64 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 80 + HA LEU 77 OK 100 100 100 100 3.2-3.7 1667=100, 4097/7411=71...(9) H SER 74 - HA LEU 77 far 0 63 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 6108 from cnoeabs.peaks (1.92, 3.84, 57.64 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 80 + HA LEU 77 OK 100 100 100 100 2.6-3.1 6109=96, 3.2/7411=64...(10) HB2 ARG 81 - HA LEU 77 poor 19 93 20 - 4.7-7.2 HB3 GLU 73 - HA LEU 77 far 0 97 0 - 5.7-8.9 HB2 LEU 84 - HA LEU 77 far 0 85 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 6109 from cnoeabs.peaks (3.84, 1.92, 39.17 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 77 + HB ILE 80 OK 100 100 100 100 2.6-3.1 6108=100, 7411/3.2=65...(10) Violated in 0 structures by 0.00 A. Peak 6110 from cnoeabs.peaks (9.06, 3.84, 57.64 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 81 + HA LEU 77 OK 100 100 100 100 3.8-4.6 1673=100, 1483/1667=81...(8) Violated in 0 structures by 0.00 A. Peak 6114 from cnoeabs.peaks (4.17, 1.91, 29.62 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.84: * HA SER 78 + HB2 ARG 81 OK 84 100 95 89 2.7-4.9 7449/1.8=40...(10) HB3 SER 72 - HB3 GLU 73 far 0 58 0 - 4.4-6.3 HA PHE 83 - HB2 ARG 81 far 0 83 0 - 7.8-8.6 HA SER 78 - HB3 GLU 73 far 0 99 0 - 8.5-10.7 Violated in 3 structures by 0.08 A. Peak 6116 from cnoeabs.peaks (4.17, 2.05, 29.62 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 78 + HB3 ARG 81 OK 100 100 100 100 3.0-4.8 6114/1.8=94, 7449=74...(8) HA GLU 56 + HB2 GLU 56 OK 94 94 100 100 2.7-3.0 3.0=100 HA3 GLY 61 - HB2 GLU 56 far 0 59 0 - 6.9-9.2 HA PHE 83 - HB3 ARG 81 far 0 83 0 - 7.4-8.5 HA PHE 83 - HB2 GLU 56 far 0 73 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 6119 from cnoeabs.peaks (8.45, 4.55, 55.18 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.98: * H GLU 82 + HA ASN 79 OK 98 100 100 98 3.3-3.9 1669/3.5=62, 1677=49...(11) H LEU 51 - HA ASN 79 far 0 73 0 - 7.0-7.8 H ILE 63 - HA ASN 79 far 0 98 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6120 from cnoeabs.peaks (2.34, 4.55, 55.18 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 82 + HA ASN 79 OK 90 100 100 90 2.5-4.8 3.7/6119=46, 3.0/4185=24...(13) * HB2 GLU 82 + HA ASN 79 OK 90 100 100 90 2.5-4.1 3.7/6119=46, 6123=25...(13) HG2 PRO 70 - HA ASN 79 far 0 98 0 - 7.0-9.7 HG3 GLU 56 - HA ASN 79 far 0 73 0 - 8.0-9.8 HB2 LEU 54 - HA ASN 79 far 0 98 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6121 from cnoeabs.peaks (4.55, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 * HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.5-4.1 6122=43, 6119/3.7=42...(13) HA ASN 79 + HB3 GLU 82 OK 83 100 90 93 2.5-4.8 6122=43, 6119/3.7=42...(13) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 6122 from cnoeabs.peaks (2.34, 4.55, 55.18 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLU 82 + HA ASN 79 OK 90 100 100 90 2.5-4.8 3.7/6119=46, 3.0/4185=24...(13) HB2 GLU 82 + HA ASN 79 OK 90 100 100 90 2.5-4.1 3.7/6119=46, 6123=25...(13) HG2 PRO 70 - HA ASN 79 far 0 98 0 - 7.0-9.7 HG3 GLU 56 - HA ASN 79 far 0 73 0 - 8.0-9.8 HB2 LEU 54 - HA ASN 79 far 0 98 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6123 from cnoeabs.peaks (4.55, 2.34, 28.65 ppm; 3.78 A): 4 out of 5 assignments used, quality = 1.00: HA GLU 82 + HB2 GLU 82 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 82 + HB3 GLU 82 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 79 + HB2 GLU 82 OK 93 100 100 93 2.5-4.1 6122=43, 6119/3.7=42...(13) * HA ASN 79 + HB3 GLU 82 OK 83 100 90 93 2.5-4.8 6122=43, 6119/3.7=42...(13) HA ASN 79 - HG2 PRO 70 far 0 98 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 6124 from cnoeabs.peaks (7.84, 4.55, 55.18 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: H ASN 79 + HA ASN 79 OK 99 99 100 100 2.7-2.9 3.0=100 * H PHE 83 + HA ASN 79 OK 86 100 90 95 4.0-5.1 398/6119=49, 1683=39...(11) Violated in 0 structures by 0.00 A. Peak 6125 from cnoeabs.peaks (8.45, 3.64, 66.48 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 82 + HA ILE 80 OK 100 100 100 100 3.8-4.5 1669/3.0=81, 390/3.6=75...(8) H LEU 51 - HA ILE 80 far 0 73 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 6126 from cnoeabs.peaks (7.84, 3.64, 66.48 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 83 + HA ILE 80 OK 100 100 100 100 3.2-3.6 1682=100, 1178/6127=66...(12) H ASN 79 + HA ILE 80 OK 53 99 55 98 5.1-5.5 1482/3.0=77, 1664/3.6=50...(6) Violated in 0 structures by 0.00 A. Peak 6127 from cnoeabs.peaks (3.52, 3.64, 66.48 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.96: * HB2 PHE 83 + HA ILE 80 OK 96 100 100 96 2.7-3.3 6128=57, 1.8/6130=53...(7) HA LEU 84 - HA ILE 80 far 0 90 0 - 6.5-7.2 HB2 ASP 47 - HA ILE 80 far 0 68 0 - 8.2-9.8 HB2 PHE 96 - HA ILE 80 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6128 from cnoeabs.peaks (3.64, 3.52, 38.12 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + HB2 PHE 83 OK 100 100 100 100 2.7-3.3 6127=100, 6130/1.8=78...(7) HA LYS 46 - HB2 PHE 83 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6129 from cnoeabs.peaks (3.21, 3.64, 66.48 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 83 + HA ILE 80 OK 100 100 100 100 3.4-4.3 6130=100, 1.8/6127=99...(11) HD2 ARG 81 - HA ILE 80 far 0 99 0 - 6.1-8.2 HA GLN 42 - HA ILE 80 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6130 from cnoeabs.peaks (3.64, 3.21, 38.12 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 80 + HB3 PHE 83 OK 100 100 100 100 3.4-4.3 6127/1.8=95, 6129=81...(11) HA LYS 46 - HB3 PHE 83 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6131 from cnoeabs.peaks (8.49, 3.64, 66.48 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HA ILE 80 OK 100 100 100 100 4.4-5.1 1688=86, 1486/1682=71...(7) H LEU 77 - HA ILE 80 far 0 93 0 - 7.3-7.9 H TYR 102 - HA ILE 80 far 0 89 0 - 7.6-8.6 Violated in 6 structures by 0.03 A. Peak 6133 from cnoeabs.peaks (8.49, 3.99, 60.41 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HA ARG 81 OK 100 100 100 100 3.2-3.8 1687=100, 1189/7433=61...(12) H LEU 77 - HA ARG 81 far 0 93 0 - 8.3-9.0 H TYR 102 - HA ARG 81 far 0 89 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6134 from cnoeabs.peaks (1.90, 3.99, 60.41 ppm; 3.22 A): 3 out of 4 assignments used, quality = 1.00: HB2 ARG 81 + HA ARG 81 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 84 + HA ARG 81 OK 89 92 100 97 2.7-4.0 2.1/7433=56, 3.0/6136=36...(12) * HB2 LEU 84 + HA ARG 81 OK 62 100 65 96 2.6-4.8 1.8/6136=45, 3.1/7433=43...(10) HB ILE 80 - HA ARG 81 poor 18 85 25 83 4.0-4.3 2.1/7409=33, 5740/2.9=31...(9) Violated in 0 structures by 0.00 A. Peak 6135 from cnoeabs.peaks (3.99, 1.90, 41.31 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 81 + HB2 LEU 84 OK 100 100 100 100 2.6-4.8 6136/1.8=86, 7433/3.1=77...(11) HA ALA 14 - HB2 LEU 21 far 0 31 0 - 8.0-10.0 Violated in 5 structures by 0.06 A. Peak 6136 from cnoeabs.peaks (1.31, 3.99, 60.41 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.90: * HB3 LEU 84 + HA ARG 81 OK 90 100 90 100 2.7-5.1 6137=78, 3.1/7433=68...(10) HG CYS 87 - HA ARG 81 far 0 100 0 - 7.3-10.3 Violated in 12 structures by 0.41 A. Peak 6137 from cnoeabs.peaks (3.99, 1.31, 41.31 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 81 + HB3 LEU 84 OK 100 100 100 100 2.7-5.1 6136=100, 6135/1.8=79...(10) Violated in 12 structures by 0.19 A. Peak 6138 from cnoeabs.peaks (8.75, 3.99, 60.41 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA ARG 81 OK 100 100 100 100 3.8-4.6 1693=100, 411/1687=67...(9) Violated in 0 structures by 0.00 A. Peak 6140 from cnoeabs.peaks (8.75, 4.54, 58.64 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 85 + HA GLU 82 OK 100 100 100 100 3.2-3.7 1692=100, 418/1698=48...(8) Violated in 0 structures by 0.00 A. Peak 6141 from cnoeabs.peaks (1.95, 4.54, 58.64 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.93: * HB2 ARG 85 + HA GLU 82 OK 79 100 100 79 2.5-4.3 4.0/1692=39, 4.7/1698=29...(8) HB3 ARG 85 + HA GLU 82 OK 68 100 85 80 2.5-5.0 4.0/1692=39, 4.7/1698=29...(8) HB3 GLU 64 - HA GLU 82 far 0 96 0 - 5.2-8.7 HB2 GLU 64 - HA GLU 82 far 0 97 0 - 5.2-8.4 HB ILE 80 - HA GLU 82 far 0 71 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6142 from cnoeabs.peaks (4.54, 1.95, 29.17 ppm; 5.07 A): 3 out of 7 assignments used, quality = 1.00: HA GLU 82 + HB3 ARG 85 OK 98 100 100 98 2.5-5.0 1692/4.0=68, 1698/4.7=54...(8) * HA GLU 82 + HB2 ARG 85 OK 98 100 100 98 2.5-4.3 1692/4.0=68, 6143=54...(8) HA THR 95 + HB3 GLU 94 OK 57 57 100 100 5.2-5.6 3.0/468=89, ~467=65...(12) HA ASN 79 - HB3 ARG 85 far 0 100 0 - 7.9-10.7 HA ASN 79 - HB2 ARG 85 far 0 100 0 - 8.1-9.6 HA THR 95 - HB2 ARG 85 far 0 100 0 - 9.1-10.0 HA THR 95 - HB3 ARG 85 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6143 from cnoeabs.peaks (1.95, 4.54, 58.64 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.93: HB2 ARG 85 + HA GLU 82 OK 79 100 100 79 2.5-4.3 4.0/1692=39, 4.7/1698=29...(8) * HB3 ARG 85 + HA GLU 82 OK 68 100 85 80 2.5-5.0 4.0/1692=39, 4.7/1698=29...(8) HB3 GLU 64 - HA GLU 82 far 0 96 0 - 5.2-8.7 HB2 GLU 64 - HA GLU 82 far 0 97 0 - 5.2-8.4 HB ILE 80 - HA GLU 82 far 0 71 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6144 from cnoeabs.peaks (4.54, 1.95, 29.17 ppm; 5.07 A): 3 out of 7 assignments used, quality = 1.00: * HA GLU 82 + HB3 ARG 85 OK 98 100 100 98 2.5-5.0 1692/4.0=68, 1698/4.7=54...(8) HA GLU 82 + HB2 ARG 85 OK 98 100 100 98 2.5-4.3 1692/4.0=68, 6143=54...(8) HA THR 95 + HB3 GLU 94 OK 57 57 100 100 5.2-5.6 3.0/468=89, ~467=65...(12) HA ASN 79 - HB3 ARG 85 far 0 100 0 - 7.9-10.7 HA ASN 79 - HB2 ARG 85 far 0 100 0 - 8.1-9.6 HA THR 95 - HB2 ARG 85 far 0 100 0 - 9.1-10.0 HA THR 95 - HB3 ARG 85 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6145 from cnoeabs.peaks (8.56, 4.54, 58.64 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA GLU 82 OK 100 100 100 100 3.4-4.2 1698=100, 418/1692=70...(8) H ARG 53 - HA GLU 82 far 0 90 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6147 from cnoeabs.peaks (8.56, 4.15, 61.33 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA PHE 83 OK 100 100 100 100 3.6-4.1 1697=100, 1489/6148=81...(8) H ARG 53 - HA PHE 83 far 0 90 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 6148 from cnoeabs.peaks (8.30, 4.15, 61.33 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.95: * H CYS 87 + HA PHE 83 OK 95 100 100 95 3.4-4.3 1703=55, 7528/8354=50...(7) H THR 62 - HA PHE 83 far 0 76 0 - 8.5-9.3 Violated in 6 structures by 0.06 A. Peak 6149 from cnoeabs.peaks (8.56, 3.50, 57.68 ppm; 5.79 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 86 + HA LEU 84 OK 100 100 100 100 4.0-4.4 1689/2.9=97, 418/3.6=94...(8) H GLU 94 - HA LEU 84 far 0 83 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 6150 from cnoeabs.peaks (8.30, 3.50, 57.68 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + HA LEU 84 OK 100 100 100 100 3.3-4.1 1702=100, 1204/6154=64...(13) Violated in 0 structures by 0.00 A. Peak 6151 from cnoeabs.peaks (2.27, 3.50, 57.68 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HB2 CYS 87 + HA LEU 84 OK 100 100 100 100 3.7-5.4 6152=100, 1.8/6154=86...(8) HG2 GLU 94 - HA LEU 84 far 0 57 0 - 7.4-10.5 HG3 GLU 94 - HA LEU 84 far 0 100 0 - 8.1-10.3 Violated in 13 structures by 0.22 A. Peak 6152 from cnoeabs.peaks (3.50, 2.27, 26.74 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 84 + HB2 CYS 87 OK 95 100 95 100 3.7-5.4 6151=93, 6154/1.8=83...(8) HB2 PHE 83 - HB2 CYS 87 far 0 90 0 - 7.0-7.9 Violated in 15 structures by 0.30 A. Peak 6153 from cnoeabs.peaks (2.46, 3.50, 57.68 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 87 + HA LEU 84 OK 100 100 100 100 2.3-4.1 6154=100, 1.8/6152=71...(9) HB2 CYS 52 - HA LEU 84 far 0 90 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6154 from cnoeabs.peaks (3.50, 2.46, 26.74 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 84 + HB3 CYS 87 OK 100 100 100 100 2.3-4.1 6153=99, 6152/1.8=71...(9) HB2 PHE 83 - HB3 CYS 87 far 0 90 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 6155 from cnoeabs.peaks (7.86, 3.50, 57.68 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 88 + HA LEU 84 OK 100 100 100 100 3.7-4.5 1709=100, 429/1702=74...(11) H PHE 83 + HA LEU 84 OK 93 93 100 100 5.1-5.3 1486/2.9=86, 4.6/7475=56...(9) Violated in 0 structures by 0.00 A. Peak 6156 from cnoeabs.peaks (8.30, 3.93, 58.86 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 87 + HA ARG 85 OK 100 100 100 100 4.3-5.0 1700=100, 1489/3.6=85...(8) Violated in 0 structures by 0.00 A. Peak 6157 from cnoeabs.peaks (7.86, 3.93, 58.86 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 88 + HA ARG 85 OK 100 100 100 100 3.6-4.0 1708=100, 1491/1715=51...(6) H PHE 83 - HA ARG 85 far 0 93 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 6158 from cnoeabs.peaks (7.96, 3.93, 58.86 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.98: * H ALA 89 + HA ARG 85 OK 94 100 95 99 4.9-5.5 1715=91, 1491/1708=71...(5) HE ARG 85 + HA ARG 85 OK 71 71 100 100 2.6-5.2 2.9/4280=66, 4.0/4279=65...(10) H ARG 92 - HA ARG 85 far 0 100 0 - 7.5-8.0 Violated in 4 structures by 0.00 A. Peak 6161 from cnoeabs.peaks (1.44, 3.40, 47.05 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 89 + HA2 GLY 86 OK 100 100 100 100 3.7-4.2 6162=100, 7512/1.8=84...(12) HB3 LEU 91 - HA2 GLY 86 far 0 97 0 - 9.2-9.7 HD3 LYS 65 - HA2 GLY 86 far 0 100 0 - 9.6-14.8 HD2 LYS 65 - HA2 GLY 86 far 0 100 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 6162 from cnoeabs.peaks (3.40, 1.44, 18.69 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 86 + QB ALA 89 OK 100 100 100 100 3.7-4.2 6161=98, 1.8/7512=83...(12) Violated in 0 structures by 0.00 A. Peak 6164 from cnoeabs.peaks (7.96, 3.76, 63.81 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 89 + HA CYS 87 OK 100 100 100 100 3.5-3.7 1711=100, 1491/430=81...(12) H ARG 92 + HA CYS 87 OK 98 100 100 98 4.4-5.0 450/7518=51, 4.2/7584=50...(10) HE ARG 85 - HA CYS 87 far 0 71 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 6165 from cnoeabs.peaks (7.72, 3.76, 63.81 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * H SER 90 + HA CYS 87 OK 99 100 100 99 3.5-4.2 1719=57, 1718/430=53...(15) H LEU 91 + HA CYS 87 OK 72 73 100 98 3.1-4.0 4.5/7588=45, 4.0/7584=42...(15) H LEU 58 - HA CYS 87 far 0 100 0 - 8.2-9.4 H ASN 118 - HA CYS 87 far 0 93 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 6166 from cnoeabs.peaks (3.80, 3.76, 63.81 ppm; 2.40 A): 0 out of 3 assignments used, quality = 0.00: ! HB2 SER 90 - HA CYS 87 far 0 100 0 - 3.6-4.9 HA2 GLY 88 - HA CYS 87 far 0 96 0 - 4.7-4.8 HA3 GLY 88 - HA CYS 87 far 0 90 0 - 5.3-5.3 Violated in 20 structures by 1.31 A. Peak 6167 from cnoeabs.peaks (3.76, 3.80, 64.49 ppm; 2.66 A): 1 out of 2 assignments used, quality = 0.73: HB3 SER 90 + HB2 SER 90 OK 73 73 100 100 1.8-1.8 1.8=100 ! HA CYS 87 - HB2 SER 90 far 0 100 0 - 3.6-4.9 Violated in 0 structures by 0.00 A. Peak 6168 from cnoeabs.peaks (3.73, 3.76, 63.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HA CYS 87 + HA CYS 87 OK 73 73 - 100 Reference assignment not found: HB3 SER 90 - HA CYS 87 Peak 6169 from cnoeabs.peaks (3.76, 3.73, 64.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HB3 SER 90 + HB3 SER 90 OK 73 73 - 100 Reference assignment not found: HA CYS 87 - HB3 SER 90 Peak 6170 from cnoeabs.peaks (7.72, 3.81, 46.68 ppm; 5.21 A): 4 out of 5 assignments used, quality = 1.00: * H SER 90 + HA2 GLY 88 OK 99 100 100 99 4.5-4.7 1718/3.0=82, 438/4.3=82...(6) H SER 90 + HA3 GLY 88 OK 99 100 100 99 5.2-5.5 1718/3.0=82, 438/4.3=82...(5) H LEU 91 + HA2 GLY 88 OK 65 73 100 88 3.9-4.3 1492/3.6=33, 1710/3.0=32...(8) H LEU 91 + HA3 GLY 88 OK 62 73 100 86 5.3-5.6 1492/3.6=33, 1710/3.0=32...(7) H LEU 111 - HA3 GLY 39 far 0 38 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 6172 from cnoeabs.peaks (6.97, 4.13, 56.52 ppm; 4.66 A): 3 out of 6 assignments used, quality = 1.00: * H LEU 101 + HA ALA 98 OK 100 100 100 100 3.2-3.6 1729=100, 7566/2.1=73...(13) HD22 ASN 108 + HA ASN 108 OK 98 98 100 100 4.7-5.2 4.3=100 QE PHE 107 + HA ASN 108 OK 66 85 90 86 4.7-5.6 4793/6201=61...(3) HD22 ASN 12 - HA ASN 108 far 0 91 0 - 6.8-12.6 QE PHE 107 - HA ALA 98 far 0 89 0 - 9.2-10.4 H LEU 101 - HA ASN 108 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6173 from cnoeabs.peaks (2.10, 4.13, 56.52 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.98: * HB2 LEU 101 + HA ALA 98 OK 97 100 100 97 3.9-4.8 8514/7410=56...(8) HB2 ARG 57 + HA ARG 57 OK 33 33 100 100 3.0-3.0 3.0=100 HB2 LEU 101 - HA ASN 108 far 0 99 0 - 8.6-9.2 HB2 LEU 114 - HA ASN 108 far 0 83 0 - 9.0-9.6 HB2 GLN 105 - HA ALA 98 far 0 76 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6175 from cnoeabs.peaks (1.44, 4.13, 56.52 ppm; 3.05 A): 3 out of 8 assignments used, quality = 0.98: QB ALA 98 + HA ALA 98 OK 90 90 100 100 2.1-2.1 2.1=100 * HB3 LEU 101 + HA ALA 98 OK 76 100 100 76 2.6-3.3 1.8/6173=29, 4.0/1729=23...(9) HG3 ARG 57 + HA ARG 57 OK 32 33 100 97 3.6-3.8 3.6=59, 2.9/3332=34...(18) QB ALA 14 - HA ASN 108 far 0 65 0 - 6.2-7.2 HG LEU 24 - HA ARG 57 far 0 58 0 - 6.8-7.7 HB3 LEU 45 - HA ALA 98 far 0 97 0 - 7.4-7.9 HB2 LEU 51 - HA ALA 98 far 0 85 0 - 8.1-8.8 HD2 LYS 46 - HA ALA 98 far 0 85 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 6177 from cnoeabs.peaks (8.48, 4.13, 56.52 ppm; 5.51 A): 1 out of 4 assignments used, quality = 1.00: * H TYR 102 + HA ALA 98 OK 100 100 100 100 3.6-4.3 7655/2.1=91, 1734=90...(11) H GLY 2 - HA ARG 57 far 3 60 5 - 5.2-33.7 H SER 13 - HA ASN 108 far 0 75 0 - 7.4-9.2 H LEU 84 - HA ALA 98 far 0 89 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 6178 from cnoeabs.peaks (6.97, 4.56, 56.07 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 101 + HA ASN 99 OK 99 100 100 99 3.8-4.3 495/3.6=63, 1727=62...(8) Violated in 14 structures by 0.06 A. Peak 6179 from cnoeabs.peaks (8.48, 4.56, 56.07 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 102 + HA ASN 99 OK 100 100 100 100 3.1-3.8 1733=97, 1281/6182=64...(10) Violated in 0 structures by 0.00 A. Peak 6180 from cnoeabs.peaks (3.04, 4.56, 56.07 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.98: * HB2 TYR 102 + HA ASN 99 OK 98 100 100 98 2.8-3.9 1.8/6182=78, 2.5/4739=44...(7) HE3 LYS 109 - HA ASN 99 far 0 92 0 - 9.3-12.6 Violated in 14 structures by 0.24 A. Peak 6181 from cnoeabs.peaks (4.56, 3.04, 39.45 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 99 + HB2 TYR 102 OK 100 100 100 100 2.8-3.9 6180=100, 6182/1.8=100...(7) HA ASP 47 - HB2 TYR 102 far 0 76 0 - 7.1-8.4 HA ASN 79 - HB2 TYR 102 far 0 97 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 6182 from cnoeabs.peaks (3.00, 4.56, 56.07 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.95: * HB3 TYR 102 + HA ASN 99 OK 95 100 100 95 2.5-3.0 1.8/6180=60, 2.5/4739=36...(9) HE3 LYS 109 - HA ASN 99 far 0 63 0 - 9.3-12.6 Violated in 1 structures by 0.00 A. Peak 6183 from cnoeabs.peaks (4.56, 3.00, 39.45 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 99 + HB3 TYR 102 OK 100 100 100 100 2.5-3.0 6182=100, 6180/1.8=100...(9) HA ASP 47 - HB3 TYR 102 far 0 76 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 6184 from cnoeabs.peaks (7.89, 4.56, 56.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 103 + HA ASN 99 OK 100 100 100 100 2.9-3.6 1738=100, 509/6182=64...(10) Violated in 0 structures by 0.00 A. Peak 6188 from cnoeabs.peaks (4.35, 2.37, 28.58 ppm; 5.02 A): 3 out of 3 assignments used, quality = 0.94: HA CYS 76 + HG2 PRO 70 OK 73 73 100 100 3.0-4.8 7326/1.8=84, 7325/2.3=70...(11) * HA ASP 100 + HB2 GLN 103 OK 60 100 80 75 5.6-6.0 1737/1286=68, ~787=15 HA GLN 105 + HB2 GLN 103 OK 47 63 95 79 5.0-5.9 ~7781=57, ~7766=40...(4) Violated in 0 structures by 0.00 A. Peak 6192 from cnoeabs.peaks (7.48, 4.01, 61.43 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 109 + HA PHE 107 OK 100 100 100 100 3.7-4.2 1741=100, 1511/3.6=79...(6) H GLY 104 - HA PHE 107 far 0 100 0 - 5.9-6.5 H ALA 43 - HA PHE 107 far 0 85 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 6193 from cnoeabs.peaks (6.79, 4.01, 61.43 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 110 + HA PHE 107 OK 100 100 100 100 2.9-3.2 1746=100, 1336/7811=65...(8) HE21 GLN 42 - HA PHE 107 far 4 71 5 - 4.2-6.7 Violated in 0 structures by 0.00 A. Peak 6194 from cnoeabs.peaks (1.39, 4.01, 61.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 110 + HA PHE 107 OK 100 100 100 100 2.6-3.3 6195=79, 2.1/7811=79...(9) HB2 LEU 111 - HA PHE 107 far 0 100 0 - 5.3-7.0 QB ALA 98 - HA PHE 107 far 0 60 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 6195 from cnoeabs.peaks (4.01, 1.39, 29.93 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 107 + HB VAL 110 OK 100 100 100 100 2.6-3.3 6194=100, 7811/2.1=87...(9) HA ALA 14 - HB VAL 110 far 0 92 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 6196 from cnoeabs.peaks (7.70, 4.01, 61.43 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA PHE 107 OK 100 100 100 100 3.8-4.4 1751=100, 1513/1746=75...(6) Violated in 0 structures by 0.00 A. Peak 6197 from cnoeabs.peaks (6.79, 4.14, 56.45 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 110 + HA ASN 108 OK 100 100 100 100 4.0-4.6 1512/3.6=84, 1744=78...(7) HD22 ASN 99 - HA ALA 98 far 0 62 0 - 5.9-7.4 HE21 GLN 42 - HA ALA 98 far 0 67 0 - 7.6-10.8 H VAL 110 - HA ALA 98 far 0 99 0 - 7.9-8.7 HE21 GLN 42 - HA ASN 108 far 0 71 0 - 8.8-11.3 HH2 TRP 20 - HA ARG 57 far 0 42 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 6198 from cnoeabs.peaks (7.70, 4.14, 56.45 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: * H LEU 111 + HA ASN 108 OK 99 100 100 99 3.3-3.8 1340/6201=63...(7) H LEU 58 + HA ARG 57 OK 26 26 100 100 3.5-3.6 3.6=100 HE21 GLN 103 - HA ALA 98 far 0 95 0 - 8.4-10.3 H LEU 111 - HA ALA 98 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6199 from cnoeabs.peaks (1.39, 4.14, 56.45 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.97: * HB2 LEU 111 + HA ASN 108 OK 97 100 100 97 2.8-4.1 1.8/6201=69, 6200=64...(7) HB VAL 110 - HA ASN 108 far 0 100 0 - 5.3-5.7 HG LEU 59 - HA ARG 57 far 0 37 0 - 7.2-9.4 QG2 THR 121 - HA ARG 57 far 0 36 0 - 7.5-8.6 HB VAL 110 - HA ALA 98 far 0 98 0 - 7.8-8.7 Violated in 13 structures by 0.19 A. Peak 6200 from cnoeabs.peaks (4.14, 1.39, 40.93 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 108 + HB2 LEU 111 OK 100 100 100 100 2.8-4.1 6199=100, 6201/1.8=86...(7) HB2 SER 113 - HB2 LEU 111 far 0 97 0 - 6.2-7.0 HA PRO 37 - HB2 LEU 111 far 0 100 0 - 9.2-11.9 Violated in 2 structures by 0.01 A. Peak 6201 from cnoeabs.peaks (1.21, 4.14, 56.45 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.98: * HB3 LEU 111 + HA ASN 108 OK 98 100 100 98 2.8-3.5 1.8/6199=74, 6202=51...(7) HB3 LEU 24 - HA ARG 57 far 0 41 0 - 4.8-5.9 HB2 LEU 77 - HA ALA 98 far 0 72 0 - 5.0-5.6 HG LEU 77 - HA ALA 98 far 0 79 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 6202 from cnoeabs.peaks (4.14, 1.21, 40.93 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: * HA ASN 108 + HB3 LEU 111 OK 100 100 100 100 2.8-3.5 6201=100, 6199/1.8=89...(7) HA SER 78 + HB2 LEU 77 OK 30 32 100 93 4.6-4.8 2.9/368=46, ~369=39...(8) HA ALA 98 - HB2 LEU 77 far 0 53 0 - 5.0-5.6 HB3 SER 78 - HB2 LEU 77 far 0 44 0 - 5.6-7.0 HB2 SER 113 - HB3 LEU 111 far 0 97 0 - 6.3-7.1 HB3 SER 72 - HB2 LEU 77 far 0 54 0 - 9.2-10.5 HA PRO 37 - HB3 LEU 111 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6203 from cnoeabs.peaks (8.03, 4.14, 56.45 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HA ASN 108 OK 100 100 100 100 3.7-4.5 1756=100, 567/6199=78...(6) H GLN 42 - HA ASN 108 far 0 85 0 - 9.0-10.1 H THR 116 - HA ASN 108 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 6204 from cnoeabs.peaks (7.70, 4.05, 58.55 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 111 + HA LYS 109 OK 100 100 100 100 3.9-4.9 1513/3.6=84, 1743/3.0=78...(5) Violated in 0 structures by 0.00 A. Peak 6205 from cnoeabs.peaks (8.03, 4.05, 58.55 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.98: * H SER 112 + HA LYS 109 OK 97 100 100 97 3.6-4.1 3.9/6208=57, 572/6210=53...(6) H THR 19 + HA GLN 16 OK 40 42 100 97 3.5-4.1 1550=76, 829/5963=48...(6) H THR 116 - HA LYS 109 far 0 92 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 6206 from cnoeabs.peaks (3.89, 4.05, 58.55 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.56: HB3 SER 112 + HA LYS 109 OK 56 100 85 66 2.9-5.2 574/6210=39, 3.9/6205=27 ! HB2 SER 112 - HA LYS 109 poor 12 100 20 60 3.0-5.2 4.5/6210=29, 3.9/6205=27 HB2 SER 13 - HA GLN 16 far 0 33 0 - 7.4-8.4 HB THR 95 - HA LYS 109 far 0 100 0 - 8.2-8.7 HA2 GLY 2 - HA GLN 16 far 0 45 0 - 8.5-22.2 HA3 GLY 2 - HA GLN 16 far 0 45 0 - 8.6-21.5 HB2 SER 13 - HA LYS 109 far 0 78 0 - 9.3-10.7 Violated in 3 structures by 0.19 A. Peak 6207 from cnoeabs.peaks (4.05, 3.89, 62.40 ppm; 2.85 A): 3 out of 4 assignments used, quality = 1.00: HA SER 112 + HB3 SER 112 OK 95 99 100 95 2.4-3.0 3.0=84, 3.6/574=32...(9) HA SER 112 + HB2 SER 112 OK 94 99 100 95 2.2-3.0 3.0=84, 3.0/1346=22...(10) HA LYS 109 + HB3 SER 112 OK 58 100 85 68 2.9-5.2 6208=47, 6210/574=22...(4) ! HA LYS 109 - HB2 SER 112 far 15 100 15 - 3.0-5.2 Violated in 0 structures by 0.00 A. Peak 6208 from cnoeabs.peaks (3.89, 4.05, 58.55 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.56: * HB3 SER 112 + HA LYS 109 OK 56 100 85 66 2.9-5.2 575/6210=39, 3.9/6205=27 HB2 SER 112 - HA LYS 109 poor 20 100 20 - 3.0-5.2 HB2 SER 13 - HA GLN 16 far 0 36 0 - 7.4-8.4 HB THR 95 - HA LYS 109 far 0 100 0 - 8.2-8.7 HA THR 33 - HA GLN 16 far 0 23 0 - 8.5-12.9 HA2 GLY 2 - HA GLN 16 far 0 44 0 - 8.5-22.2 HA3 GLY 2 - HA GLN 16 far 0 44 0 - 8.6-21.5 HB2 SER 13 - HA LYS 109 far 0 83 0 - 9.3-10.7 Violated in 3 structures by 0.19 A. Peak 6209 from cnoeabs.peaks (4.05, 3.89, 62.40 ppm; 2.85 A): 3 out of 4 assignments used, quality = 1.00: HA SER 112 + HB3 SER 112 OK 95 99 100 95 2.4-3.0 3.0=84, 3.6/575=32...(9) HA SER 112 + HB2 SER 112 OK 94 99 100 95 2.2-3.0 3.0=84, 3.0/1347=22...(10) * HA LYS 109 + HB3 SER 112 OK 58 100 85 68 2.9-5.2 6208=47, 6210/575=22...(4) HA LYS 109 - HB2 SER 112 far 15 100 15 - 3.0-5.2 Violated in 0 structures by 0.00 A. Peak 6210 from cnoeabs.peaks (7.58, 4.05, 58.55 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.95: * H SER 113 + HA LYS 109 OK 95 100 100 95 4.1-4.9 575/6208=76, 572/6205=48...(5) HE3 TRP 20 - HA GLN 16 far 0 24 0 - 6.4-6.9 Violated in 11 structures by 0.09 A. Peak 6211 from cnoeabs.peaks (8.03, 2.98, 64.26 ppm; 5.12 A): 1 out of 3 assignments used, quality = 1.00: * H SER 112 + HA VAL 110 OK 100 100 100 100 4.7-5.2 1753=100, 565/3.5=87...(4) H THR 116 - HA VAL 110 far 0 92 0 - 8.0-8.6 H GLN 42 - HA VAL 110 far 0 85 0 - 8.3-9.7 Violated in 1 structures by 0.00 A. Peak 6212 from cnoeabs.peaks (7.58, 2.98, 64.26 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H SER 113 + HA VAL 110 OK 100 100 100 100 3.4-3.8 1760=100, 1351/6215=62...(9) Violated in 0 structures by 0.00 A. Peak 6213 from cnoeabs.peaks (4.15, 2.98, 64.26 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 SER 113 + HA VAL 110 OK 100 100 100 100 2.4-3.5 6214=100, 1.8/6215=82...(10) HA ASN 108 - HA VAL 110 far 0 97 0 - 6.5-6.8 HA ALA 98 - HA VAL 110 far 0 90 0 - 6.8-7.9 HA PHE 83 - HA VAL 110 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 6214 from cnoeabs.peaks (2.98, 4.15, 63.31 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HB2 SER 113 OK 100 100 100 100 2.4-3.5 6213=97, 6215/1.8=81...(10) Violated in 0 structures by 0.00 A. Peak 6215 from cnoeabs.peaks (4.30, 2.98, 64.26 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 113 + HA VAL 110 OK 100 100 100 100 2.6-3.6 6216=87, 1.8/6214=75...(10) HA LEU 114 - HA VAL 110 far 0 100 0 - 6.7-7.2 HA GLU 94 - HA VAL 110 far 0 63 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6216 from cnoeabs.peaks (2.98, 4.30, 63.31 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 110 + HB3 SER 113 OK 100 100 100 100 2.6-3.6 6215=100, 6214/1.8=81...(10) Violated in 0 structures by 0.00 A. Peak 6217 from cnoeabs.peaks (7.97, 2.98, 64.26 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 114 + HA VAL 110 OK 100 100 100 100 4.5-5.0 1766=92, 1516/1760=79...(5) Violated in 0 structures by 0.00 A. Peak 6218 from cnoeabs.peaks (7.58, 3.61, 57.62 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * H SER 113 + HA LEU 111 OK 100 100 100 100 3.8-4.0 572/3.6=86, 1516/1765=79...(13) HE3 TRP 20 - HA LEU 111 far 0 60 0 - 7.4-8.1 H LYS 119 - HA LEU 111 far 0 87 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 6219 from cnoeabs.peaks (7.97, 3.61, 57.62 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HA LEU 111 OK 100 100 100 100 3.3-3.6 1765=100, 1356/8418=58...(14) H THR 17 - HA LEU 111 far 0 78 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 6220 from cnoeabs.peaks (2.08, 3.61, 57.62 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 114 + HA LEU 111 OK 100 100 100 100 3.4-4.1 1.8/6222=67, 3.0/8418=61...(14) HB3 GLU 38 - HA LEU 111 far 0 78 0 - 6.9-8.6 HB2 LEU 101 - HA LEU 111 far 0 87 0 - 7.7-8.3 HG LEU 21 - HA LEU 111 far 0 100 0 - 8.2-9.1 HB2 GLN 16 - HA LEU 111 far 0 100 0 - 8.9-11.5 HB3 GLN 16 - HA LEU 111 far 0 100 0 - 9.0-11.2 Violated in 1 structures by 0.00 A. Peak 6221 from cnoeabs.peaks (3.61, 2.08, 41.47 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + HB2 LEU 114 OK 100 100 100 100 3.4-4.1 6220=100, 6222/1.8=79...(14) HA VAL 115 + HB2 LEU 114 OK 97 97 100 100 3.8-4.0 3.0/582=80, ~583=46...(13) Violated in 0 structures by 0.00 A. Peak 6222 from cnoeabs.peaks (1.50, 3.61, 57.62 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.85: * HB3 LEU 114 + HA LEU 111 OK 85 100 85 100 4.8-5.4 1.8/6220=86, 3.0/8418=70...(11) HG2 LYS 109 - HA LEU 111 far 0 83 0 - 8.7-9.2 Violated in 20 structures by 0.70 A. Peak 6223 from cnoeabs.peaks (3.61, 1.50, 41.47 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 111 + HB3 LEU 114 OK 100 100 100 100 4.8-5.4 6222=100, 6220/1.8=89...(11) HA VAL 115 + HB3 LEU 114 OK 97 97 100 100 4.8-4.9 3.0/583=69, ~582=56...(13) Violated in 0 structures by 0.00 A. Peak 6224 from cnoeabs.peaks (8.37, 3.61, 57.62 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA LEU 111 OK 100 100 100 100 3.6-4.7 1517/1765=78...(13) Violated in 0 structures by 0.00 A. Peak 6225 from cnoeabs.peaks (7.97, 4.06, 61.58 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 114 + HA SER 112 OK 100 100 100 100 4.0-4.5 1763=85, 1516/3.6=73...(5) H THR 17 - HA SER 112 far 0 78 0 - 8.7-9.5 Violated in 2 structures by 0.00 A. Peak 6226 from cnoeabs.peaks (8.37, 4.06, 61.58 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 115 + HA SER 112 OK 100 100 100 100 3.1-3.8 1770=100, 5113/7974=75...(11) Violated in 0 structures by 0.00 A. Peak 6227 from cnoeabs.peaks (2.14, 4.06, 61.58 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 115 + HA SER 112 OK 100 100 100 100 2.4-2.9 6228=88, 2.1/7974=74...(12) Violated in 0 structures by 0.00 A. Peak 6228 from cnoeabs.peaks (4.06, 2.14, 31.33 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 112 + HB VAL 115 OK 100 100 100 100 2.4-2.9 6227=100, 7974/2.1=79...(12) HA LYS 109 - HB VAL 115 far 0 99 0 - 8.2-8.9 HA VAL 120 - HB VAL 115 far 0 73 0 - 9.5-10.0 HA GLN 16 - HB VAL 115 far 0 68 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 6229 from cnoeabs.peaks (8.02, 4.06, 61.58 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: * H THR 116 + HA SER 112 OK 95 100 100 95 3.3-4.0 1776=46, 589/6227=46...(6) H SER 112 + HA SER 112 OK 92 92 100 100 2.7-2.8 3.0=100 H THR 17 - HA SER 112 far 0 73 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 6231 from cnoeabs.peaks (8.02, 4.44, 62.45 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: * H THR 116 + HA SER 113 OK 100 100 100 100 3.8-4.3 1775=100, 1366/6232=91...(7) H SER 112 + HA SER 113 OK 90 92 100 98 5.2-5.4 572/3.0=90, 7925/1768=43...(4) Violated in 0 structures by 0.00 A. Peak 6232 from cnoeabs.peaks (4.37, 4.44, 62.45 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.96: * HB THR 116 + HA SER 113 OK 96 100 100 96 3.3-3.8 6233=85, 1366/1775=42...(4) HA LEU 93 - HA SER 113 far 0 97 0 - 7.4-8.2 HB THR 116 - HA THR 121 far 0 45 0 - 9.3-10.3 Violated in 17 structures by 0.16 A. Peak 6233 from cnoeabs.peaks (4.44, 4.37, 67.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 113 + HB THR 116 OK 100 100 100 100 3.3-3.8 6232=100, 1775/1366=47...(4) HA THR 121 - HB THR 116 far 0 60 0 - 9.3-10.3 Violated in 10 structures by 0.04 A. Peak 6235 from cnoeabs.peaks (8.02, 4.29, 57.63 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H THR 116 + HA LEU 114 OK 100 100 100 100 4.2-5.0 1773=100, 1518/3.6=73...(5) H SER 112 - HA LEU 114 far 0 92 0 - 7.2-7.4 H THR 17 - HA LEU 114 far 0 73 0 - 8.5-8.8 Violated in 14 structures by 0.22 A. Peak 6236 from cnoeabs.peaks (8.66, 4.29, 57.63 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 117 + HA LEU 114 OK 100 100 100 100 3.3-3.8 1780=100, 1371/6239=55...(10) H VAL 120 - HA LEU 114 far 0 97 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 6237 from cnoeabs.peaks (1.77, 4.29, 57.63 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 117 + HA LEU 114 OK 100 100 100 100 3.0-3.7 1.8/6239=72, 6238=61...(9) HG LEU 117 + HA LEU 114 OK 90 97 95 98 4.1-4.8 2.1/7941=62, 3.0/6239=56...(7) HB2 LEU 45 - HA LEU 114 far 0 83 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6238 from cnoeabs.peaks (4.29, 1.77, 41.55 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 114 + HB2 LEU 117 OK 100 100 100 100 3.0-3.7 6239/1.8=91...(9) HB3 SER 113 - HB2 LEU 117 far 5 100 5 - 5.3-7.1 HA GLU 94 - HB2 LEU 117 far 0 73 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 6239 from cnoeabs.peaks (2.23, 4.29, 57.63 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 117 + HA LEU 114 OK 100 100 100 100 2.1-2.7 6240=75, 1.8/6238=59...(9) HG2 GLU 94 - HA LEU 114 far 0 99 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 6240 from cnoeabs.peaks (4.29, 2.23, 41.55 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 114 + HB3 LEU 117 OK 100 100 100 100 2.1-2.7 6239=100, 6238/1.8=72...(9) HB3 SER 113 - HB3 LEU 117 far 0 100 0 - 5.7-7.4 HA ALA 122 - HB3 LEU 117 far 0 73 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 6241 from cnoeabs.peaks (7.74, 4.29, 57.63 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 118 + HA LEU 114 OK 100 100 100 100 4.2-4.8 1786=100, 599/6239=69...(8) H LEU 58 - HA LEU 114 far 0 93 0 - 9.3-10.2 Violated in 1 structures by 0.00 A. Peak 6243 from cnoeabs.peaks (7.74, 3.62, 65.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 118 + HA VAL 115 OK 100 100 100 100 3.7-4.2 1785=100, 1378/6246=63...(7) Violated in 0 structures by 0.00 A. Peak 6244 from cnoeabs.peaks (0.82, 3.62, 65.99 ppm; 3.08 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 115 + HA VAL 115 OK 98 99 100 100 2.2-2.4 3.2=89, 2.1/5102=61...(13) * HB2 ASN 118 + HA VAL 115 OK 24 100 30 79 3.5-4.6 1.8/6246=41...(4) QD1 LEU 111 - HA VAL 115 far 0 71 0 - 4.1-6.4 QD1 LEU 93 - HA VAL 115 far 0 99 0 - 6.6-7.2 QD2 LEU 91 - HA VAL 115 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6245 from cnoeabs.peaks (3.62, 0.82, 37.24 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.98: * HA VAL 115 + HB2 ASN 118 OK 98 100 100 98 3.5-4.6 6246/1.8=87...(4) HA LEU 111 - HB2 ASN 118 far 0 97 0 - 8.8-10.6 Violated in 2 structures by 0.01 A. Peak 6246 from cnoeabs.peaks (2.35, 3.62, 65.99 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 118 + HA VAL 115 OK 99 100 100 99 3.1-4.6 6247=85, 1.8/6245=65...(5) Violated in 10 structures by 0.11 A. Peak 6247 from cnoeabs.peaks (3.62, 2.35, 37.24 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 115 + HB3 ASN 118 OK 100 100 100 100 3.1-4.6 6246=100, 6245/1.8=73...(5) HA LEU 111 - HB3 ASN 118 far 0 97 0 - 8.8-10.9 Violated in 4 structures by 0.03 A. Peak 6248 from cnoeabs.peaks (7.60, 3.62, 65.99 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HA VAL 115 OK 100 100 100 100 4.1-4.9 1791=100, 603/1785=75...(8) H SER 113 - HA VAL 115 far 0 87 0 - 6.6-6.8 Violated in 2 structures by 0.00 A. Peak 6250 from cnoeabs.peaks (7.60, 3.83, 66.80 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 119 + HA THR 116 OK 100 100 100 100 3.0-3.2 1384/6253=71...(18) H SER 113 - HA THR 116 far 0 87 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6251 from cnoeabs.peaks (1.88, 3.83, 66.80 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 119 + HA THR 116 OK 99 100 100 99 1.9-2.7 8457/5127=50, 6252=50...(15) HB ILE 22 + HA THR 19 OK 62 64 100 97 2.9-3.5 5982=60, 2.1/6370=51...(10) HB2 GLU 28 - HA THR 19 far 0 75 0 - 8.6-10.5 HB3 GLU 28 - HA THR 19 far 0 82 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 6252 from cnoeabs.peaks (3.83, 1.88, 32.09 ppm; 3.20 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 119 + HB2 LYS 119 OK 100 100 100 100 3.0-3.0 3.0=100 * HA THR 116 + HB2 LYS 119 OK 98 100 100 98 1.9-2.7 6253/1.8=52, 6251=39...(15) Violated in 0 structures by 0.00 A. Peak 6253 from cnoeabs.peaks (1.94, 3.83, 66.80 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 119 + HA THR 116 OK 100 100 100 100 3.5-4.4 6254=46, 1384/6250=44...(15) HB2 LEU 21 - HA THR 19 far 0 79 0 - 5.3-6.8 HB3 GLU 94 - HA THR 116 far 0 97 0 - 7.4-9.3 HB3 PRO 30 - HA THR 19 far 0 93 0 - 7.5-9.5 HB3 MET 11 - HA THR 19 far 0 56 0 - 9.9-19.0 Violated in 8 structures by 0.11 A. Peak 6254 from cnoeabs.peaks (3.83, 1.94, 32.09 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: HA LYS 119 + HB3 LYS 119 OK 100 100 100 100 2.5-2.6 3.0=100 * HA THR 116 + HB3 LYS 119 OK 84 100 85 98 3.5-4.4 6253=61, 6252/1.8=35...(15) HB2 SER 29 - HB3 PRO 30 far 0 71 0 - 5.7-6.4 HB3 SER 29 - HB3 PRO 30 far 0 73 0 - 6.9-7.5 HA THR 19 - HB3 PRO 30 far 0 79 0 - 7.5-9.5 HA GLU 15 - HB3 PRO 30 far 0 67 0 - 8.9-10.7 HB2 SER 35 - HB3 PRO 30 far 0 52 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 6255 from cnoeabs.peaks (8.65, 3.83, 66.80 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 120 + HA THR 116 OK 100 100 100 100 3.3-3.6 5290/8061=76...(16) H LEU 117 + HA THR 116 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6257 from cnoeabs.peaks (8.65, 3.99, 57.98 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + HA LEU 117 OK 99 100 100 99 4.0-4.4 1395/8060=62, 1795=61...(11) H LEU 117 + HA LEU 117 OK 97 97 100 100 2.7-2.8 3.0=100 H LEU 59 - HA LEU 117 far 0 90 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 6258 from cnoeabs.peaks (2.30, 3.99, 57.98 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.40: * HB VAL 120 + HA LEU 117 OK 40 100 40 100 4.6-5.4 6259=97, 2.1/8060=89...(17) HB2 CYS 87 - HA LEU 117 poor 14 60 70 32 4.2-5.9 7540/7607=11...(5) HG3 GLU 94 - HA LEU 117 far 0 60 0 - 7.8-12.3 Violated in 20 structures by 0.89 A. Peak 6259 from cnoeabs.peaks (3.99, 2.30, 31.75 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.40: * HA LEU 117 + HB VAL 120 OK 40 100 40 100 4.6-5.4 8060/2.1=87, 6258=75...(17) HA THR 62 - HB3 PRO 60 far 0 59 0 - 7.9-8.6 Violated in 20 structures by 0.84 A. Peak 6261 from cnoeabs.peaks (8.65, 3.55, 56.04 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 120 + HA ASN 118 OK 100 100 100 100 4.5-5.2 1522/3.6=84, 1794/3.0=84...(7) H LEU 117 + HA ASN 118 OK 95 97 100 98 5.3-5.4 1520/3.0=82, 1782/3.6=47...(8) H LEU 59 - HA ASN 118 far 0 90 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 6262 from cnoeabs.peaks (7.69, 3.55, 56.04 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: * H THR 121 + HA ASN 118 OK 99 100 100 99 3.4-4.1 1800=74, 1792/3.6=58...(9) Violated in 0 structures by 0.00 A. Peak 6263 from cnoeabs.peaks (4.56, 3.55, 56.04 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 121 + HA ASN 118 OK 100 100 100 100 4.5-5.3 6264=92, 2.1/8092=83...(6) Violated in 1 structures by 0.00 A. Peak 6264 from cnoeabs.peaks (3.55, 4.56, 69.65 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 118 + HB THR 121 OK 100 100 100 100 4.5-5.3 6263=100, 8092/2.1=84...(6) HD2 PRO 60 - HB THR 121 far 0 100 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 6266 from cnoeabs.peaks (7.69, 3.83, 59.51 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H THR 121 + HA LYS 119 OK 100 100 100 100 3.8-4.4 1798=90, 624/1805=78...(6) Violated in 0 structures by 0.00 A. Peak 6267 from cnoeabs.peaks (7.65, 3.83, 59.51 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 122 + HA LYS 119 OK 99 100 100 99 3.1-3.2 1805=84, 1402/6272=66...(7) Violated in 0 structures by 0.00 A. Peak 6272 from cnoeabs.peaks (1.41, 3.83, 59.51 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.93: * QB ALA 122 + HA LYS 119 OK 93 100 100 93 2.0-2.8 6273=65, 1402/6267=55...(5) HB3 LEU 91 - HA LYS 119 far 0 90 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6273 from cnoeabs.peaks (3.83, 1.41, 18.59 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.99: * HA LYS 119 + QB ALA 122 OK 98 100 100 98 2.0-2.8 6272=90, 6267/1402=51...(5) HA LEU 77 + QB ALA 98 OK 53 57 100 92 2.3-3.5 4019/7345=54, 7343=43...(7) HA3 GLY 88 - QB ALA 89 far 0 47 0 - 4.5-4.6 HA2 GLY 88 - QB ALA 89 far 0 40 0 - 4.8-4.9 HA THR 116 - QB ALA 122 far 0 100 0 - 6.4-6.9 HA3 GLY 104 - QB ALA 98 far 0 37 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 6275 from cnoeabs.peaks (7.65, 4.08, 64.53 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 122 + HA VAL 120 OK 100 100 100 100 4.3-4.8 1803=100, 624/3.6=85...(11) Violated in 19 structures by 0.21 A. Peak 6276 from cnoeabs.peaks (8.16, 4.08, 64.53 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA VAL 120 OK 100 100 100 100 3.7-4.2 1809=100, 1408/6279=73...(8) Violated in 0 structures by 0.00 A. Peak 6277 from cnoeabs.peaks (2.75, 4.08, 64.53 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 123 + HA VAL 120 OK 100 100 100 100 2.9-5.5 6278=100, 1.8/6279=92...(4) Violated in 2 structures by 0.04 A. Peak 6278 from cnoeabs.peaks (4.08, 2.75, 40.70 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.88: * HA VAL 120 + HB2 ASP 123 OK 88 100 90 98 2.9-5.5 6279/1.8=78, 6277=69...(4) Violated in 4 structures by 0.12 A. Peak 6279 from cnoeabs.peaks (2.66, 4.08, 64.53 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 123 + HA VAL 120 OK 100 100 100 100 3.6-4.4 6280=99, 1.8/6278=78...(4) Violated in 0 structures by 0.00 A. Peak 6280 from cnoeabs.peaks (4.08, 2.66, 40.70 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 120 + HB3 ASP 123 OK 100 100 100 100 3.6-4.4 6279=100, 6278/1.8=79...(4) Violated in 0 structures by 0.00 A. Peak 6281 from cnoeabs.peaks (8.16, 4.41, 62.70 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 123 + HA THR 121 OK 100 100 100 100 3.7-4.3 1807=100, 1525/3.6=89...(8) Violated in 0 structures by 0.00 A. Peak 6284 from cnoeabs.peaks (2.09, 2.98, 38.58 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.93: HB2 GLU 15 + HB2 ASN 12 OK 93 100 100 93 2.1-4.5 6285/1.8=77, 3.0/8175=44...(4) HB3 GLN 16 - HB2 ASN 12 far 10 97 10 - 4.9-9.6 HB3 GLU 38 - HB2 ASN 12 far 3 57 5 - 5.4-10.5 HB2 GLN 16 - HB2 ASN 12 far 0 97 0 - 5.8-9.3 HB2 LEU 114 - HB2 ASN 12 far 0 99 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 6285 from cnoeabs.peaks (2.10, 2.88, 38.58 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.96: HB2 GLU 15 + HB3 ASN 12 OK 96 99 100 98 2.2-5.5 6284/1.8=79, 806/8419=56...(5) HB3 GLN 16 - HB3 ASN 12 far 5 92 5 - 5.5-9.7 HB2 GLN 16 - HB3 ASN 12 far 0 90 0 - 5.8-10.8 HB2 LEU 114 - HB3 ASN 12 far 0 95 0 - 9.8-12.6 Violated in 2 structures by 0.06 A. Peak 6287 from cnoeabs.peaks (0.93, 4.21, 60.93 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.99: QG2 VAL 115 + HA SER 13 OK 99 100 100 100 3.1-4.2 7975=95, 7972/3.0=69...(9) QD1 LEU 27 - HA VAL 26 far 0 99 0 - 5.8-6.2 QD1 LEU 41 - HA SER 13 far 0 100 0 - 5.9-8.4 QD2 LEU 27 - HA VAL 26 far 0 98 0 - 6.7-6.9 QG2 ILE 22 - HA VAL 26 far 0 99 0 - 7.1-7.5 QG2 VAL 49 - HA VAL 26 far 0 97 0 - 7.5-8.7 QD1 LEU 41 - HA VAL 26 far 0 99 0 - 9.2-12.6 QD1 ILE 63 - HA VAL 26 far 0 94 0 - 9.5-10.4 Violated in 12 structures by 0.05 A. Peak 6288 from cnoeabs.peaks (0.93, 3.87, 63.11 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 115 + HB2 SER 13 OK 97 98 100 99 1.9-2.6 7972/1.8=83, 7975/3.0=56...(11) QD1 LEU 41 - HB2 SER 13 far 0 100 0 - 4.9-8.4 QD2 LEU 27 - HA THR 33 far 0 90 0 - 9.2-10.9 QG2 ILE 22 - HA THR 33 far 0 91 0 - 9.2-10.8 QD1 LEU 41 - HA THR 33 far 0 95 0 - 9.2-11.8 QD1 LEU 41 - HB2 SER 35 far 0 92 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 6289 from cnoeabs.peaks (0.92, 3.76, 63.11 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 115 + HB3 SER 13 OK 99 99 100 99 2.1-3.9 7972=93, 6288/1.8=54...(11) QD1 LEU 41 - HB3 SER 13 far 0 93 0 - 5.6-8.4 QD2 LEU 41 - HB3 SER 13 far 0 60 0 - 7.3-9.5 QD2 LEU 41 - HB3 SER 35 far 0 58 0 - 9.7-11.8 Violated in 1 structures by 0.02 A. Peak 6290 from cnoeabs.peaks (0.76, 3.76, 63.11 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.85: HG LEU 111 + HB3 SER 13 OK 85 95 95 95 2.5-5.2 ~7901=46, 2.1/6291=36...(11) Violated in 8 structures by 0.15 A. Peak 6291 from cnoeabs.peaks (0.81, 3.76, 63.11 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 111 + HB3 SER 13 OK 71 97 75 98 2.1-6.0 2.1/6290=70, 7901/1.8=67...(8) QG1 VAL 115 + HB3 SER 13 OK 69 78 90 98 2.1-5.3 2.1/6289=80, ~6288=50...(7) HB2 ASN 118 - HB3 SER 13 far 0 93 0 - 7.2-11.2 QD1 LEU 93 - HB3 SER 13 far 0 81 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 6292 from cnoeabs.peaks (0.80, 3.87, 63.11 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 111 + HB2 SER 13 OK 99 99 100 100 2.3-5.1 7901=99, ~6290=56...(9) QG1 VAL 115 + HB2 SER 13 OK 68 68 100 100 1.9-4.3 2.1/6288=82, ~7972=63...(9) QD1 ILE 22 - HA THR 33 far 0 94 0 - 6.8-8.4 HB2 ASN 118 - HB2 SER 13 far 0 87 0 - 7.2-9.9 QD1 LEU 93 - HB2 SER 13 far 0 71 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6293 from cnoeabs.peaks (0.53, 3.87, 63.11 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.60: HG12 ILE 34 + HA THR 33 OK 49 62 85 92 4.2-6.1 2.1/8184=59, 4.6/5535=54...(6) QG2 ILE 34 + HB2 SER 35 OK 22 58 65 58 4.3-5.6 6661/4.5=40, 6626/3.0=29 QG2 ILE 34 - HA THR 33 far 6 60 10 - 5.4-5.6 HG12 ILE 34 - HB2 SER 35 far 0 60 0 - 6.7-8.3 QD2 LEU 45 - HB2 SER 13 far 0 60 0 - 8.2-10.7 QG2 ILE 34 - HB2 SER 13 far 0 68 0 - 9.6-11.2 Violated in 2 structures by 0.02 A. Peak 6295 from cnoeabs.peaks (1.32, 4.02, 55.48 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 17 + HA ALA 14 OK 99 99 100 100 3.4-3.8 2.1/5952=83, 6341=73...(11) QB ALA 43 - HA ALA 14 far 0 95 0 - 9.8-10.9 HG3 LYS 119 - HA ALA 14 far 0 100 0 - 10.0-13.2 QG2 THR 23 - HA ALA 14 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 6296 from cnoeabs.peaks (1.21, 4.02, 55.48 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HA ALA 14 OK 100 100 100 100 3.5-4.8 8398/2.1=81...(11) HB3 LEU 111 - HA ALA 14 far 5 99 5 - 5.2-6.3 Violated in 1 structures by 0.02 A. Peak 6297 from cnoeabs.peaks (0.92, 4.02, 55.48 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 41 + HA ALA 14 OK 90 96 95 99 2.0-5.0 8264/2.1=68, 2.1/6755=57...(16) QG2 VAL 115 + HA ALA 14 OK 44 100 50 87 3.4-4.8 8603/6312=31...(8) QD2 LEU 27 - HA ALA 14 far 0 100 0 - 7.1-8.7 HB2 GLN 42 - HA ALA 14 far 0 100 0 - 8.8-10.9 QD1 LEU 27 - HA ALA 14 far 0 99 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 6298 from cnoeabs.peaks (0.76, 4.02, 55.48 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.97: HG LEU 111 + HA ALA 14 OK 89 100 90 99 3.1-4.9 2.1/7902=72, ~7911=41...(17) QD2 LEU 111 + HA ALA 14 OK 75 76 100 99 3.0-4.1 2.1/7902=73, ~7911=41...(21) Violated in 3 structures by 0.01 A. Peak 6302 from cnoeabs.peaks (2.24, 4.02, 55.48 ppm; 4.77 A): 4 out of 5 assignments used, quality = 0.92: HG2 GLU 38 + HA ALA 14 OK 79 100 80 99 4.6-7.0 6711/2.1=49, ~6308=48...(15) HG3 GLU 38 + HA ALA 14 OK 30 100 30 99 4.6-7.1 6711/2.1=50, ~6308=48...(15) HG3 GLU 15 + HA ALA 14 OK 29 98 30 99 5.4-6.3 6321/2.1=76, 809/3.6=71...(8) HB3 PRO 37 + HA ALA 14 OK 26 65 40 100 4.1-6.7 ~6678=73, ~6307=71...(16) HB3 LEU 117 - HA ALA 14 far 0 98 0 - 9.8-10.4 Violated in 2 structures by 0.00 A. Peak 6303 from cnoeabs.peaks (1.21, 1.47, 17.70 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 111 + QB ALA 14 OK 99 100 100 99 4.3-4.9 5021/7911=72, ~7902=37...(14) QG2 VAL 18 + QB ALA 14 OK 99 99 100 100 2.6-4.1 8398=89, 6296/2.1=61...(14) Violated in 0 structures by 0.00 A. Peak 6304 from cnoeabs.peaks (0.91, 1.47, 17.70 ppm; 3.59 A): 2 out of 7 assignments used, quality = 0.95: QD2 LEU 41 + QB ALA 14 OK 80 81 100 99 3.2-3.5 8263=67, 2.1/8264=65...(13) QD1 LEU 41 + QB ALA 14 OK 74 78 95 100 1.8-4.8 8264=71, 2.1/8263=61...(17) QG2 VAL 115 - QB ALA 14 far 5 93 5 - 4.2-5.3 QD2 LEU 27 - QB ALA 14 far 0 95 0 - 6.0-7.7 HB2 GLN 42 - QB ALA 14 far 0 99 0 - 6.2-8.4 QD1 LEU 27 - QB ALA 14 far 0 90 0 - 7.6-9.4 QG2 ILE 22 - QB ALA 14 far 0 93 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6305 from cnoeabs.peaks (0.75, 1.47, 17.70 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 111 + QB ALA 14 OK 99 100 100 99 3.4-4.3 2.1/7911=72, ~7902=39...(17) QD2 LEU 111 + QB ALA 14 OK 94 95 100 100 1.9-2.8 2.1/7911=72, ~7902=40...(25) QD1 LEU 114 - QB ALA 14 poor 12 78 35 42 4.2-5.1 5024/7911=14...(6) Violated in 0 structures by 0.00 A. Peak 6306 from cnoeabs.peaks (1.34, 1.47, 17.70 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 17 + QB ALA 14 OK 99 99 100 100 4.0-4.6 8166/7911=59...(11) QB ALA 43 - QB ALA 14 far 0 100 0 - 7.4-8.3 QG2 THR 23 - QB ALA 14 far 0 87 0 - 9.5-10.1 Violated in 20 structures by 0.36 A. Peak 6307 from cnoeabs.peaks (1.79, 1.47, 17.70 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 37 + QB ALA 14 OK 100 100 100 100 1.9-3.5 6678=92, 1.8/6680=65...(19) HG2 GLN 42 - QB ALA 14 far 0 60 0 - 6.7-9.2 HG3 PRO 30 - QB ALA 14 far 0 71 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 6308 from cnoeabs.peaks (1.93, 1.47, 17.70 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.96: HB2 GLU 38 + QB ALA 14 OK 96 97 100 100 3.4-5.1 3.0/6707=71...(14) HB3 MET 11 - QB ALA 14 far 0 93 0 - 6.7-10.2 HB2 LEU 21 - QB ALA 14 far 0 100 0 - 7.6-9.5 HB3 PRO 30 - QB ALA 14 far 0 89 0 - 9.3-11.3 Violated in 15 structures by 0.23 A. Peak 6309 from cnoeabs.peaks (2.07, 1.47, 17.70 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.96: HB3 GLU 38 + QB ALA 14 OK 85 95 90 99 3.5-5.1 1.8/6308=62, 3.0/6707=60...(14) HG3 PRO 37 + QB ALA 14 OK 76 76 100 100 2.7-3.6 2.3/6307=69, 2.3/6680=62...(14) HB2 GLU 15 - QB ALA 14 poor 19 93 20 - 4.6-5.0 HB2 LEU 114 - QB ALA 14 far 0 98 0 - 5.7-6.4 HB3 GLN 16 - QB ALA 14 far 0 99 0 - 5.8-7.4 HB2 GLN 16 - QB ALA 14 far 0 99 0 - 6.2-7.6 HG LEU 21 - QB ALA 14 far 0 97 0 - 7.2-8.1 HB2 LEU 101 - QB ALA 14 far 0 65 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6310 from cnoeabs.peaks (2.23, 1.47, 17.70 ppm; 3.22 A): 5 out of 6 assignments used, quality = 1.00: HG3 GLU 38 + QB ALA 14 OK 91 95 100 96 2.0-3.9 6711=48, 3.0/6308=34...(17) HG2 GLU 38 + QB ALA 14 OK 88 96 95 97 2.1-4.3 6711=46, 1.8/6711=35...(18) HB3 PRO 37 + QB ALA 14 OK 84 95 90 99 1.9-4.3 1.8/6307=57, 6680=51...(17) HG2 PRO 37 + QB ALA 14 OK 67 68 100 98 1.9-2.4 2.3/6307=51, 2.3/6680=45...(17) HG3 GLU 15 + QB ALA 14 OK 52 76 80 85 3.4-4.6 1.8/6318=32, 4.1/8187=29...(10) HB3 LEU 117 - QB ALA 14 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6311 from cnoeabs.peaks (3.76, 1.47, 17.70 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 38 + QB ALA 14 OK 100 100 100 100 2.1-3.3 6707=92, 3.0/6704=50...(19) HB3 SER 13 + QB ALA 14 OK 29 99 35 84 3.9-5.7 24/2.9=46, ~23=32...(7) HB3 SER 35 - QB ALA 14 far 0 100 0 - 8.8-10.0 HD2 PRO 30 - QB ALA 14 far 0 98 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 6312 from cnoeabs.peaks (5.04, 4.02, 55.48 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + HA ALA 14 OK 100 100 100 100 2.0-2.8 2.8/5952=79, 3.0/6295=68...(11) Violated in 0 structures by 0.00 A. Peak 6313 from cnoeabs.peaks (5.03, 1.47, 17.70 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + QB ALA 14 OK 100 100 100 100 3.7-4.3 3.0/6306=85, 6312/2.1=80...(11) Violated in 0 structures by 0.00 A. Peak 6314 from cnoeabs.peaks (8.51, 1.47, 17.70 ppm; 4.19 A): 3 out of 5 assignments used, quality = 1.00: H GLU 38 + QB ALA 14 OK 99 99 100 100 2.9-3.6 6704=98, 3.0/6707=70...(16) H SER 13 + QB ALA 14 OK 57 96 100 59 3.9-4.2 1428/2.9=53, 4.0/6311=12 H LEU 41 + QB ALA 14 OK 55 60 95 96 4.2-5.1 4.3/8264=48, 4.3/8263=45...(10) H PHE 40 - QB ALA 14 poor 15 73 20 - 4.9-6.2 H GLY 2 - QB ALA 14 far 0 71 0 - 9.5-24.2 Violated in 0 structures by 0.00 A. Peak 6315 from cnoeabs.peaks (8.01, 1.47, 17.70 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.97: H THR 17 + QB ALA 14 OK 97 97 100 100 4.2-4.5 5951/2.1=85, 6330=80...(9) H THR 19 - QB ALA 14 far 0 95 0 - 6.2-7.3 H SER 112 - QB ALA 14 far 0 63 0 - 6.4-7.3 H THR 116 - QB ALA 14 far 0 95 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 6316 from cnoeabs.peaks (6.98, 1.47, 17.70 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 107 + QB ALA 14 OK 97 97 100 100 2.2-3.5 7890/7911=73...(20) HD22 ASN 12 - QB ALA 14 poor 16 83 60 31 2.2-7.0 6286/6321=27...(4) Violated in 0 structures by 0.00 A. Peak 6317 from cnoeabs.peaks (1.78, 2.37, 36.48 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.85: HB2 PRO 37 + HG2 GLU 15 OK 85 100 85 100 3.7-6.4 6322/1.8=83, 2.3/8256=81...(9) HG3 PRO 30 - HG2 GLU 15 far 0 81 0 - 8.0-12.5 Violated in 10 structures by 0.34 A. Peak 6318 from cnoeabs.peaks (1.46, 2.37, 36.48 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 14 + HG2 GLU 15 OK 100 100 100 100 4.0-4.7 6321/1.8=80, 27/808=75...(11) Violated in 4 structures by 0.01 A. Peak 6319 from cnoeabs.peaks (1.21, 3.85, 60.09 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HA GLU 15 OK 100 100 100 100 2.0-3.4 6361=96, 2.1/6320=62...(13) HB3 LEU 111 - HA GLU 15 far 0 98 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6320 from cnoeabs.peaks (0.99, 3.85, 60.09 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 18 + HA GLU 15 OK 93 100 95 98 4.4-5.0 2.1/6319=78, 826/1545=51...(8) Violated in 20 structures by 0.60 A. Peak 6321 from cnoeabs.peaks (1.46, 2.25, 36.48 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 14 + HG3 GLU 15 OK 98 99 100 100 3.4-4.6 6318/1.8=77...(10) Violated in 0 structures by 0.00 A. Peak 6322 from cnoeabs.peaks (1.78, 2.25, 36.48 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.69: HB2 PRO 37 + HG3 GLU 15 OK 69 99 70 100 3.6-6.2 6317/1.8=74...(9) HG3 PRO 30 - HG3 GLU 15 far 0 90 0 - 8.6-11.9 Violated in 14 structures by 0.51 A. Peak 6323 from cnoeabs.peaks (1.25, 4.03, 58.89 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 19 + HA GLN 16 OK 100 100 100 100 2.3-5.2 6378=99, 2.1/5962=90...(5) QG2 ILE 80 - HA LYS 109 far 0 42 0 - 8.6-9.2 QG2 THR 116 - HA LYS 109 far 0 39 0 - 8.7-9.5 Violated in 18 structures by 0.62 A. Peak 6324 from cnoeabs.peaks (4.23, 2.30, 33.89 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.96: HA SER 13 + HG2 GLN 16 OK 79 93 85 100 3.7-6.9 8181=85, 8182/1.8=70...(7) HA THR 17 + HG2 GLN 16 OK 79 100 80 99 3.1-6.4 3.0/38=66, ~39=47...(12) HB THR 19 - HG2 GLN 16 far 13 85 15 - 4.8-7.2 Violated in 4 structures by 0.02 A. Peak 6325 from cnoeabs.peaks (4.22, 2.40, 33.89 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.99: HA SER 13 + HG3 GLN 16 OK 95 100 95 100 2.7-5.6 8182=88, 8181/1.8=77...(8) HA THR 17 + HG3 GLN 16 OK 73 92 80 99 3.4-6.3 3.0/39=69, ~38=48...(12) HB THR 19 - HG3 GLN 16 far 0 60 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 6331 from cnoeabs.peaks (2.09, 4.23, 67.21 ppm; 4.74 A): 4 out of 5 assignments used, quality = 1.00: HG LEU 21 + HA THR 17 OK 98 98 100 100 4.0-4.5 6407/3.2=67, ~6416=53...(14) HB3 GLN 16 + HA THR 17 OK 95 96 100 100 4.7-5.6 37/3.0=42, ~39=38...(18) HB2 GLN 16 + HA THR 17 OK 94 95 100 100 4.2-5.6 37/3.0=42, ~39=38...(20) HB2 LEU 114 + HA THR 17 OK 94 97 100 96 4.4-5.1 7942/3.2=68, ~7943=49...(8) HB2 GLU 15 - HA THR 17 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 6332 from cnoeabs.peaks (0.91, 4.23, 67.21 ppm; 4.64 A): 3 out of 8 assignments used, quality = 0.98: QG2 VAL 115 + HA THR 17 OK 90 93 100 96 4.5-5.5 7977/3.2=70, 7976/3.0=65...(4) QD1 LEU 41 + HA THR 17 OK 70 78 90 99 4.3-5.7 6354/3.5=71, 8265/3.2=68...(10) QD2 LEU 41 + HA THR 17 OK 52 81 65 99 4.4-6.1 ~8265=53, 8728/3.5=51...(12) QD2 LEU 27 - HA THR 17 far 0 95 0 - 6.2-7.1 QD1 LEU 126 - HA THR 17 far 0 100 0 - 8.2-11.4 QD1 LEU 27 - HA THR 17 far 0 90 0 - 8.6-9.6 QD1 LEU 117 - HA THR 17 far 0 100 0 - 8.8-9.1 QG2 ILE 22 - HA THR 17 far 0 93 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 6333 from cnoeabs.peaks (0.92, 4.33, 67.65 ppm; 4.04 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 115 + HB THR 17 OK 96 98 100 98 4.5-4.9 7977/2.1=74, 7976=70...(6) QD1 LEU 41 + HB THR 17 OK 89 89 100 100 1.9-3.2 8265/2.1=80, 6757=72...(12) QD2 LEU 41 + HB THR 17 OK 68 68 100 99 2.5-4.4 2.1/6757=65, ~8265=55...(11) QD2 LEU 27 - HB THR 17 far 0 99 0 - 5.8-6.7 QD1 LEU 27 - HB THR 17 far 0 97 0 - 8.0-9.1 HB2 GLN 42 - HB THR 17 far 0 100 0 - 9.2-11.1 QG2 ILE 22 - HB THR 17 far 0 98 0 - 9.6-10.2 QD1 LEU 117 - HB THR 17 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 6334 from cnoeabs.peaks (0.78, 4.33, 67.65 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 111 + HB THR 17 OK 90 90 100 100 2.9-3.7 8160=90, 8166/2.1=85...(9) QD1 ILE 22 - HB THR 17 far 0 83 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 6335 from cnoeabs.peaks (0.91, 1.33, 22.28 ppm; 2.97 A): 3 out of 12 assignments used, quality = 0.95: QD1 LEU 41 + QG2 THR 17 OK 74 78 100 95 1.9-3.1 8265=67, 6354/45=25...(15) QD2 LEU 41 + QG2 THR 17 OK 71 81 95 93 1.9-4.0 2.1/8265=57, ~6757=21...(14) QG2 VAL 115 + QG2 THR 17 OK 37 93 45 88 2.9-4.2 7977=42, 7976/2.1=29...(12) QD2 LEU 27 - QG2 THR 17 far 0 95 0 - 4.3-5.3 QD1 LEU 27 - QG2 THR 17 far 0 90 0 - 6.0-7.2 QD1 LEU 117 - QG2 THR 17 far 0 100 0 - 6.8-7.2 HB2 GLN 42 - QG2 THR 17 far 0 99 0 - 7.8-9.0 QG2 ILE 22 - QG2 THR 17 far 0 93 0 - 7.9-8.5 QD1 LEU 126 - QG2 THR 17 far 0 100 0 - 8.0-10.3 QD1 LEU 55 - QG2 THR 17 far 0 71 0 - 8.6-9.3 QD2 LEU 59 - QG2 THR 17 far 0 63 0 - 9.7-11.6 QG1 VAL 49 - QG2 THR 17 far 0 63 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6336 from cnoeabs.peaks (0.72, 1.33, 22.28 ppm; 3.01 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 114 + QG2 THR 17 OK 91 100 100 91 1.8-1.9 2.1/7959=46, 3.1/7943=29...(16) QD2 LEU 54 + QG2 THR 17 OK 60 95 100 63 3.3-3.8 2.1/6337=18...(10) QD2 LEU 111 - QG2 THR 17 far 0 95 0 - 4.2-5.8 QD1 LEU 91 - QG2 THR 17 far 0 73 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 6337 from cnoeabs.peaks (0.23, 1.33, 22.28 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + QG2 THR 17 OK 98 99 100 100 3.1-3.8 2.1/6416=83, 2.1/6407=56...(15) QD1 LEU 54 + QG2 THR 17 OK 72 97 100 74 3.7-4.7 2.1/6336=35...(6) Violated in 0 structures by 0.00 A. Peak 6338 from cnoeabs.peaks (1.98, 1.33, 22.28 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 114 + QG2 THR 17 OK 100 100 100 100 3.2-3.7 2.1/7959=83, 3.0/7943=62...(13) HB2 LEU 41 + QG2 THR 17 OK 98 100 100 98 3.7-5.1 3.1/8265=77...(12) HG LEU 45 - QG2 THR 17 far 0 99 0 - 5.2-6.0 HB2 LEU 55 - QG2 THR 17 far 0 81 0 - 9.2-9.9 HB2 MET 11 - QG2 THR 17 far 0 99 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 6339 from cnoeabs.peaks (2.09, 1.33, 22.28 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 114 + QG2 THR 17 OK 98 100 100 99 1.9-2.3 1.8/7943=52, 7942=51...(14) HG LEU 21 + QG2 THR 17 OK 98 100 100 99 2.5-3.3 2.1/6416=71, 6407=49...(16) HB2 GLN 16 - QG2 THR 17 far 0 99 0 - 5.5-6.9 HB3 GLN 16 - QG2 THR 17 far 0 99 0 - 5.9-6.8 HB2 GLU 15 - QG2 THR 17 far 0 100 0 - 7.2-7.6 HB3 GLU 38 - QG2 THR 17 far 0 65 0 - 7.7-9.0 HB2 ARG 57 - QG2 THR 17 far 0 92 0 - 8.5-9.9 HB2 LEU 101 - QG2 THR 17 far 0 95 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 6340 from cnoeabs.peaks (3.50, 1.33, 22.28 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.71: HA VAL 18 + QG2 THR 17 OK 71 71 100 100 3.4-4.3 3.0/45=79, 6357=70...(12) HB3 SER 44 - QG2 THR 17 far 0 99 0 - 6.6-7.9 HB2 PHE 83 - QG2 THR 17 far 0 96 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6341 from cnoeabs.peaks (4.04, 1.33, 22.28 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.76: HA ALA 14 + QG2 THR 17 OK 76 76 100 100 3.4-3.8 2.1/6306=83, 6295=75...(11) HA SER 112 - QG2 THR 17 far 0 93 0 - 5.9-7.2 HA GLN 16 - QG2 THR 17 far 0 96 0 - 6.1-6.1 HD3 PRO 37 - QG2 THR 17 far 0 100 0 - 8.1-9.3 HA LEU 55 - QG2 THR 17 far 0 96 0 - 8.3-9.0 HA SER 44 - QG2 THR 17 far 0 76 0 - 8.8-9.5 HA LYS 109 - QG2 THR 17 far 0 99 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 6342 from cnoeabs.peaks (2.08, 4.33, 67.65 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 21 + HB THR 17 OK 99 100 100 100 4.6-5.4 6407/2.1=83, ~6416=71...(11) HB2 LEU 114 + HB THR 17 OK 99 100 100 99 4.3-4.6 7942/2.1=85, ~7943=64...(9) HB2 GLN 16 - HB THR 17 poor 20 100 20 - 5.1-6.8 HB3 GLN 16 - HB THR 17 far 15 100 15 - 5.3-6.8 HG3 PRO 37 - HB THR 17 far 0 63 0 - 6.1-7.3 HB2 GLU 15 - HB THR 17 far 0 98 0 - 6.3-6.9 HB3 GLU 38 - HB THR 17 far 0 87 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 6343 from cnoeabs.peaks (7.57, 4.23, 67.21 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.86: HE3 TRP 20 + HA THR 17 OK 86 87 100 99 2.0-2.4 6344/3.2=63, 4637=63...(10) H LYS 119 - HA THR 17 far 0 60 0 - 7.9-8.8 H SER 113 - HA THR 17 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6344 from cnoeabs.peaks (7.55, 1.33, 22.28 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.97: HE3 TRP 20 + QG2 THR 17 OK 97 100 100 97 2.0-2.5 4640=58, 2.5/6345=49...(11) H SER 113 - QG2 THR 17 far 0 71 0 - 6.0-6.7 H CYS 52 - QG2 THR 17 far 0 87 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6345 from cnoeabs.peaks (6.90, 1.33, 22.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 20 + QG2 THR 17 OK 100 100 100 100 2.6-3.1 4643=83, 2.5/6344=81...(13) H LYS 46 - QG2 THR 17 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 6346 from cnoeabs.peaks (8.20, 1.33, 22.28 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 21 + QG2 THR 17 OK 100 100 100 100 3.9-4.6 2126/6416=75, 6401=63...(9) Violated in 1 structures by 0.00 A. Peak 6348 from cnoeabs.peaks (7.23, 0.98, 21.91 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 40 + QG1 VAL 18 OK 98 98 100 100 1.9-3.9 4680=69, 2.2/4670=61...(14) H VAL 26 - QD2 LEU 58 far 0 72 0 - 7.3-8.4 H VAL 26 - QG1 VAL 18 far 0 83 0 - 7.8-8.4 Violated in 4 structures by 0.03 A. Peak 6349 from cnoeabs.peaks (7.12, 0.98, 21.91 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 40 + QG1 VAL 18 OK 100 100 100 100 2.2-3.7 4670=99, 6351/2.1=82...(13) QD PHE 83 - QD2 LEU 58 far 0 93 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 6350 from cnoeabs.peaks (7.21, 1.21, 24.60 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.74: QE PHE 40 + QG2 VAL 18 OK 74 99 75 100 2.6-5.1 2.2/6351=75, 6348/2.1=60...(12) QD PHE 107 - QG2 VAL 18 far 0 68 0 - 6.8-8.1 Violated in 7 structures by 0.32 A. Peak 6351 from cnoeabs.peaks (7.12, 1.21, 24.60 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 40 + QG2 VAL 18 OK 100 100 100 100 2.1-3.9 4668=81, 2.2/6350=58...(19) Violated in 5 structures by 0.05 A. Peak 6352 from cnoeabs.peaks (7.30, 1.21, 24.60 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.58: HZ PHE 40 + QG2 VAL 18 OK 58 97 60 100 4.7-6.6 2.2/6350=94...(10) HD1 TRP 20 - QG2 VAL 18 far 0 87 0 - 8.8-9.0 Violated in 19 structures by 0.79 A. Peak 6353 from cnoeabs.peaks (7.32, 0.98, 21.91 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.92: HZ2 TRP 20 + QD2 LEU 58 OK 85 85 100 100 2.2-3.4 7049/2.1=61, 6388=50...(15) HZ PHE 40 + QG1 VAL 18 OK 47 71 70 95 3.5-5.1 2.2/6348=67, 3.8/4670=42...(7) Violated in 0 structures by 0.00 A. Peak 6356 from cnoeabs.peaks (2.08, 3.48, 68.10 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 21 + HA VAL 18 OK 100 100 100 100 3.8-4.1 2.1/6359=90, 3.0/5974=71...(13) HB2 LEU 114 - HA VAL 18 far 0 100 0 - 7.3-7.7 HB2 GLN 16 - HA VAL 18 far 0 100 0 - 7.6-8.4 HB3 GLN 16 - HA VAL 18 far 0 100 0 - 7.9-8.5 HB2 GLU 15 - HA VAL 18 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 6357 from cnoeabs.peaks (1.32, 3.48, 68.10 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 17 + HA VAL 18 OK 99 99 100 100 3.4-4.3 8461=93, 45/3.0=69...(12) QG2 THR 23 - HA VAL 18 far 0 100 0 - 6.6-7.2 QB ALA 43 - HA VAL 18 far 0 95 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 6358 from cnoeabs.peaks (0.91, 3.48, 68.10 ppm; 3.40 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 27 + HA VAL 18 OK 85 98 100 87 2.6-3.7 6525/5974=30...(10) QD1 LEU 41 + HA VAL 18 OK 77 87 90 99 3.1-4.6 8267/3.2=49, 6354/3.0=47...(19) QD2 LEU 41 + HA VAL 18 OK 70 71 100 99 2.2-3.3 8266/1997=39, 6753=38...(19) QD1 LEU 27 - HA VAL 18 far 0 96 0 - 5.1-6.3 QG2 ILE 22 - HA VAL 18 far 0 97 0 - 6.4-6.8 QG2 VAL 115 - HA VAL 18 far 0 97 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 6359 from cnoeabs.peaks (0.66, 3.48, 68.10 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 21 + HA VAL 18 OK 98 99 100 100 2.3-3.1 6417=67, 2.1/6356=51...(15) QD1 LEU 45 - HA VAL 18 far 0 89 0 - 5.9-6.9 QD2 LEU 24 - HA VAL 18 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6360 from cnoeabs.peaks (0.89, 2.36, 31.57 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 41 + HB VAL 18 OK 100 100 100 100 3.8-4.2 8266/2.1=98, ~8267=70...(14) Violated in 0 structures by 0.00 A. Peak 6361 from cnoeabs.peaks (3.84, 1.21, 24.60 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 15 + QG2 VAL 18 OK 99 99 100 100 2.0-3.4 6319=99, 6320/2.1=63...(13) HA THR 19 - QG2 VAL 18 far 0 100 0 - 5.3-5.4 HA THR 33 - QG2 VAL 18 far 0 89 0 - 6.8-8.5 HB2 SER 13 - QG2 VAL 18 far 0 65 0 - 6.9-8.4 HB THR 33 - QG2 VAL 18 far 0 87 0 - 8.7-10.4 HB2 SER 35 - QG2 VAL 18 far 0 95 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6362 from cnoeabs.peaks (4.01, 1.21, 24.60 ppm; 5.16 A): 3 out of 4 assignments used, quality = 1.00: HA ALA 14 + QG2 VAL 18 OK 99 99 100 100 3.5-4.8 6296=99, 2.1/8398=95...(11) HA GLN 16 + QG2 VAL 18 OK 87 89 100 98 5.0-5.5 3.6/6328=75, 1550/49=66...(4) HD3 PRO 37 + QG2 VAL 18 OK 63 63 100 100 4.4-5.9 3.0/6677=85, 2.3/6683=75...(10) HA PHE 107 - QG2 VAL 18 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6364 from cnoeabs.peaks (0.18, 0.99, 21.76 ppm; 3.33 A): 2 out of 5 assignments used, quality = 0.95: QD1 ILE 34 + QG1 VAL 18 OK 89 90 100 99 1.9-3.3 6651=78, 6650/2.1=48...(12) QD1 LEU 54 + QD2 LEU 58 OK 57 60 100 95 3.1-3.8 7065/2.1=52, ~7063=32...(15) QD1 LEU 54 - QG1 VAL 18 far 0 51 0 - 7.2-8.2 QD2 LEU 51 - QD2 LEU 58 far 0 60 0 - 8.3-9.0 QD2 LEU 51 - QG1 VAL 18 far 0 51 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6365 from cnoeabs.peaks (0.66, 0.99, 21.76 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 24 + QD2 LEU 58 OK 99 100 100 99 1.9-2.6 2.1/7067=59, 6470=53...(15) QD1 LEU 21 + QG1 VAL 18 OK 59 89 75 89 3.8-4.3 6359/3.2=39, 6369/2.1=33...(13) QD1 LEU 45 - QG1 VAL 18 far 0 78 0 - 6.1-7.3 QD1 LEU 21 - QD2 LEU 58 far 0 99 0 - 7.5-8.0 QD2 LEU 24 - QG1 VAL 18 far 0 93 0 - 8.8-9.2 QD1 LEU 45 - QD2 LEU 58 far 0 89 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6366 from cnoeabs.peaks (0.90, 0.99, 21.76 ppm; 2.78 A): 2 out of 16 assignments used, quality = 0.89: QD2 LEU 41 + QG1 VAL 18 OK 78 83 100 95 2.4-3.4 8266/2.1=49, ~8267=25...(17) QD2 LEU 27 + QG1 VAL 18 OK 48 72 100 68 2.2-3.2 2300=25, 6534/6348=16...(9) QD1 LEU 126 - QD2 LEU 58 lone 13 100 80 17 2.3-4.6 8083/8748=12, 8084/6367=6 QD1 LEU 41 - QG1 VAL 18 far 0 51 0 - 3.9-5.0 QD1 LEU 117 - QD2 LEU 58 far 0 99 0 - 4.0-4.6 QD1 LEU 27 - QG1 VAL 18 far 0 65 0 - 4.1-5.1 QD2 LEU 59 - QD2 LEU 58 far 0 81 0 - 4.2-5.2 QG2 ILE 22 - QG1 VAL 18 far 0 70 0 - 4.5-5.1 QD1 ILE 124 - QD2 LEU 58 far 0 90 0 - 4.9-6.2 QG2 VAL 115 - QG1 VAL 18 far 0 70 0 - 8.2-8.8 QG2 VAL 115 - QD2 LEU 58 far 0 81 0 - 8.7-9.8 QG2 ILE 22 - QD2 LEU 58 far 0 81 0 - 9.0-9.9 QD2 LEU 27 - QD2 LEU 58 far 0 83 0 - 9.1-9.7 QD1 LEU 41 - QD2 LEU 58 far 0 60 0 - 9.2-11.2 HB2 GLN 42 - QG1 VAL 18 far 0 83 0 - 9.2-10.5 QD2 LEU 41 - QD2 LEU 58 far 0 93 0 - 9.4-11.1 Violated in 1 structures by 0.00 A. Peak 6367 from cnoeabs.peaks (1.38, 0.99, 21.76 ppm; 3.36 A): 1 out of 7 assignments used, quality = 0.98: QG2 THR 121 + QD2 LEU 58 OK 98 100 100 98 2.2-3.5 2.1/8748=52, 8086/2.1=42...(14) HB2 LEU 27 - QG1 VAL 18 far 0 72 0 - 4.5-5.4 HG LEU 59 - QD2 LEU 58 far 0 71 0 - 5.0-7.0 HB3 LEU 59 - QD2 LEU 58 far 0 60 0 - 7.1-7.3 HG2 LYS 31 - QG1 VAL 18 far 0 91 0 - 7.8-10.8 HB2 LEU 111 - QG1 VAL 18 far 0 84 0 - 9.4-11.5 HB2 LEU 27 - QD2 LEU 58 far 0 83 0 - 9.5-10.3 Violated in 4 structures by 0.03 A. Peak 6368 from cnoeabs.peaks (1.62, 0.99, 21.76 ppm; 3.75 A): 1 out of 14 assignments used, quality = 0.49: HG2 PRO 30 + QG1 VAL 18 OK 49 92 100 53 3.8-4.1 6606/6651=25...(4) HB3 LEU 126 - QD2 LEU 58 far 9 95 10 - 3.8-7.7 HG LEU 126 - QD2 LEU 58 far 8 81 10 - 4.2-7.0 HB2 LEU 126 - QD2 LEU 58 far 0 93 0 - 4.8-8.1 HB2 LEU 59 - QD2 LEU 58 far 0 99 0 - 6.1-6.8 HB3 LYS 32 - QG1 VAL 18 far 0 65 0 - 8.0-10.0 HG12 ILE 63 - QD2 LEU 58 far 0 93 0 - 8.8-9.8 HB3 GLN 42 - QG1 VAL 18 far 0 72 0 - 9.0-10.3 HD3 LYS 32 - QG1 VAL 18 far 0 91 0 - 9.1-11.6 HD3 LYS 119 - QD2 LEU 58 far 0 85 0 - 9.4-11.5 HD2 LYS 32 - QG1 VAL 18 far 0 91 0 - 9.5-11.5 HD3 LYS 31 - QG1 VAL 18 far 0 91 0 - 9.6-11.8 HG2 ARG 53 - QD2 LEU 58 far 0 99 0 - 9.7-10.8 HD2 LYS 31 - QG1 VAL 18 far 0 91 0 - 9.9-11.9 Violated in 20 structures by 0.22 A. Peak 6369 from cnoeabs.peaks (0.65, 1.21, 24.60 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 21 + QG2 VAL 18 OK 99 100 100 100 3.7-4.2 6359/1997=68...(16) QD1 LEU 45 - QG2 VAL 18 far 15 99 15 - 5.1-6.0 QG2 VAL 26 - QG2 VAL 18 far 0 65 0 - 6.8-7.5 QD2 LEU 24 - QG2 VAL 18 far 0 97 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 6370 from cnoeabs.peaks (0.94, 3.84, 66.74 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.96: QG2 ILE 22 + HA THR 19 OK 96 97 100 99 4.0-4.4 2.1/5982=76...(10) QD2 LEU 27 - HA THR 19 far 5 96 5 - 4.9-6.0 QG2 VAL 115 - HA THR 116 far 0 87 0 - 5.3-5.4 QD1 LEU 117 - HA THR 116 far 0 59 0 - 6.2-6.4 QD1 LEU 41 - HA THR 19 far 0 100 0 - 7.1-8.1 QD1 LEU 27 - HA THR 19 far 0 98 0 - 7.1-8.2 QD1 LEU 126 - HA THR 116 far 0 56 0 - 8.1-9.8 QD1 LEU 55 - HA THR 116 far 0 94 0 - 8.8-10.0 Violated in 14 structures by 0.07 A. Peak 6371 from cnoeabs.peaks (0.81, 3.84, 66.74 ppm; 3.65 A): 4 out of 8 assignments used, quality = 1.00: QD1 ILE 22 + HA THR 19 OK 96 97 100 98 1.9-2.8 3.2/5982=49, 3.0/6370=47...(12) QG1 VAL 115 + HA THR 116 OK 73 75 100 98 3.6-3.9 5900/3.0=43, 7969=36...(18) HG13 ILE 22 + HA THR 19 OK 59 65 95 95 3.4-4.6 2.9/5982=52, 3.2/6370=46...(11) QD1 LEU 93 + HA THR 116 OK 49 77 65 99 4.1-5.1 7988/3.2=57, 7985/3.0=48...(17) HB2 ASN 118 - HA THR 116 far 0 87 0 - 5.1-6.4 QD2 LEU 91 - HA THR 116 far 0 92 0 - 6.8-7.5 QD1 LEU 111 - HA THR 116 far 0 84 0 - 7.4-9.6 QD1 LEU 111 - HA THR 19 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6372 from cnoeabs.peaks (0.99, 3.84, 66.74 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 18 + HA THR 19 OK 99 100 100 100 3.3-3.7 50/3.0=70, 8747=67...(13) QD1 LEU 58 - HA THR 116 far 0 86 0 - 6.8-7.8 HB3 LEU 27 - HA THR 19 far 0 89 0 - 7.7-8.8 QD2 LEU 58 - HA THR 116 far 0 93 0 - 8.6-9.8 QG2 THR 95 - HA THR 116 far 0 82 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 6373 from cnoeabs.peaks (2.37, 4.25, 68.61 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.97: HB VAL 18 + HB THR 19 OK 97 98 100 99 3.9-4.8 48/829=84, 6377/2.1=67...(5) HG3 GLN 16 - HB THR 19 far 0 57 0 - 6.4-7.5 HG2 GLU 15 - HB THR 19 far 0 100 0 - 7.3-9.5 HG2 MET 11 - HB THR 19 far 0 97 0 - 9.0-17.3 HB3 ASN 118 - HB THR 19 far 0 93 0 - 9.5-11.7 Violated in 4 structures by 0.00 A. Peak 6374 from cnoeabs.peaks (2.07, 4.25, 68.61 ppm; 4.96 A): 2 out of 5 assignments used, quality = 0.83: HB2 GLN 16 + HB THR 19 OK 78 99 80 98 4.8-6.4 3.0/5962=89, ~6378=52...(6) HB3 GLN 16 + HB THR 19 OK 24 99 25 98 5.3-6.6 3.0/5962=89, ~6378=52...(5) HB2 GLU 15 - HB THR 19 far 0 93 0 - 6.8-7.9 HG LEU 21 - HB THR 19 far 0 97 0 - 7.4-7.9 HG3 PRO 37 - HB THR 19 far 0 76 0 - 7.7-10.2 Violated in 17 structures by 0.17 A. Peak 6375 from cnoeabs.peaks (0.95, 1.26, 21.73 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.60: QG2 ILE 22 + QG2 THR 19 OK 60 68 90 98 3.8-5.6 2.1/6376=66...(11) QD2 LEU 27 - QG2 THR 19 far 0 65 0 - 6.0-7.0 QD1 LEU 41 - QG2 THR 19 far 0 87 0 - 7.1-8.2 QD1 LEU 27 - QG2 THR 19 far 0 73 0 - 7.9-8.7 QG2 VAL 115 - QG2 THR 19 far 0 68 0 - 7.9-10.1 Violated in 5 structures by 0.13 A. Peak 6376 from cnoeabs.peaks (1.90, 1.26, 21.73 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.98: HB ILE 22 + QG2 THR 19 OK 98 98 100 100 3.2-4.8 6432=83, 2.1/6375=81...(10) HB2 LEU 21 - QG2 THR 19 far 0 68 0 - 6.5-7.6 HB3 MET 11 - QG2 THR 19 far 0 90 0 - 7.9-15.7 HB2 GLU 28 - QG2 THR 19 far 0 100 0 - 8.9-10.6 HB3 LYS 31 - QG2 THR 19 far 0 92 0 - 9.1-13.1 Violated in 1 structures by 0.01 A. Peak 6377 from cnoeabs.peaks (2.36, 1.26, 21.73 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 18 + QG2 THR 19 OK 99 100 100 99 4.5-5.2 48/830=82, 6373/2.1=75...(5) HG2 GLU 15 - QG2 THR 19 far 0 97 0 - 7.1-9.7 HB3 ASN 118 - QG2 THR 19 far 0 100 0 - 7.5-10.5 HG2 MET 11 - QG2 THR 19 far 0 81 0 - 8.7-15.7 Violated in 18 structures by 0.14 A. Peak 6378 from cnoeabs.peaks (4.04, 1.26, 21.73 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.79: HA GLN 16 + QG2 THR 19 OK 79 99 80 100 2.3-5.2 6323=88, 5962/2.1=85...(5) HA ALA 14 - QG2 THR 19 far 0 87 0 - 7.2-9.8 HD3 PRO 37 - QG2 THR 19 far 0 100 0 - 9.9-12.0 Violated in 18 structures by 0.77 A. Peak 6379 from cnoeabs.peaks (4.60, 1.26, 21.73 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.98: HA TRP 20 + QG2 THR 19 OK 98 100 100 98 3.0-4.1 3.0/54=74, ~5462=46...(8) Violated in 0 structures by 0.00 A. Peak 6381 from cnoeabs.peaks (1.44, 7.29, 127.08 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.93: HG LEU 24 + HD1 TRP 20 OK 93 93 100 100 2.7-3.2 2.1/4630=96, 2.1/4629=94...(13) QB ALA 122 - HD1 TRP 20 far 0 72 0 - 6.4-7.8 HG2 LYS 119 - HD1 TRP 20 far 0 75 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 6382 from cnoeabs.peaks (0.64, 7.29, 127.08 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.79: QD2 LEU 24 + HD1 TRP 20 OK 79 79 100 100 3.5-3.9 2.1/4630=95, 2.1/4627=93...(14) QG2 VAL 26 - HD1 TRP 20 far 0 87 0 - 6.1-6.6 QD1 LEU 21 - HD1 TRP 20 far 0 94 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 6384 from cnoeabs.peaks (1.33, 7.55, 120.30 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 17 + HE3 TRP 20 OK 97 97 100 100 2.0-2.5 6344=100, 6345/2.5=75...(11) QG2 THR 23 - HE3 TRP 20 far 0 94 0 - 6.1-6.6 HG3 LYS 119 - HE3 TRP 20 far 0 96 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 6388 from cnoeabs.peaks (0.98, 7.33, 114.08 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 58 + HZ2 TRP 20 OK 98 98 100 100 2.2-3.4 6353=60, 2.1/7049=59...(15) QD1 LEU 58 + HZ2 TRP 20 OK 88 89 100 100 1.9-2.5 7049=66, 4662/2.5=64...(16) QG2 ILE 124 - HZ2 TRP 20 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 6389 from cnoeabs.peaks (0.22, 7.33, 114.08 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HZ2 TRP 20 OK 99 99 100 100 2.4-2.9 6977=99, 6978/2.5=82...(18) QD2 LEU 21 + HZ2 TRP 20 OK 92 94 100 97 4.7-5.4 6415/4655=66...(7) Violated in 0 structures by 0.00 A. Peak 6390 from cnoeabs.peaks (1.77, 6.79, 122.83 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 117 + HH2 TRP 20 OK 100 100 100 100 3.5-4.3 7994=100, 1.8/4658=94...(20) HG LEU 117 + HH2 TRP 20 OK 99 99 100 100 2.0-2.3 7996=99, 2.1/4661=98...(19) HB3 GLU 56 - HH2 TRP 20 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6391 from cnoeabs.peaks (1.13, 6.79, 122.83 ppm; 4.93 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 117 + HH2 TRP 20 OK 100 100 100 100 1.9-2.5 8000=100, 2.1/7996=88...(19) QG2 VAL 120 + HH2 TRP 20 OK 85 99 95 91 5.2-5.9 8055/8073=49...(6) HB3 LEU 54 + HH2 TRP 20 OK 60 71 85 100 5.5-6.1 3.1/4664=85, 3.1/6978=78...(14) QG2 VAL 50 - HH2 TRP 20 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6392 from cnoeabs.peaks (0.99, 6.79, 122.83 ppm; 5.05 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 58 + HH2 TRP 20 OK 100 100 100 100 4.2-5.4 7048=94, 2.1/7050=93...(12) QD1 LEU 58 + HH2 TRP 20 OK 96 96 100 100 2.7-3.6 7050=96, 7049/2.5=87...(16) QG2 THR 95 - HH2 TRP 20 far 0 92 0 - 9.4-11.2 HB3 LEU 27 - HH2 TRP 20 far 0 89 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6393 from cnoeabs.peaks (3.55, 7.33, 114.08 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA ASN 118 + HZ2 TRP 20 OK 100 100 100 100 2.6-3.4 8019=100, 8018/2.5=71...(14) HA LEU 51 - HZ2 TRP 20 far 0 96 0 - 8.9-9.7 HD2 PRO 60 - HZ2 TRP 20 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 6394 from cnoeabs.peaks (7.55, 0.23, 23.90 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.96: HE3 TRP 20 + QD2 LEU 21 OK 96 100 100 96 3.5-4.0 2.5/6396=60, 60/2133=44...(11) H CYS 52 - QD2 LEU 21 far 0 87 0 - 6.5-7.2 H SER 113 - QD2 LEU 21 far 0 71 0 - 8.9-9.1 Violated in 6 structures by 0.01 A. Peak 6395 from cnoeabs.peaks (7.26, 0.23, 23.90 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.95: H VAL 26 + QD2 LEU 21 OK 93 93 100 100 4.4-4.7 93/6513=61, 6497/2134=60...(15) HD1 TRP 20 + QD2 LEU 21 OK 30 78 40 96 5.4-6.0 4630/6415=61...(8) HE ARG 57 - QD2 LEU 21 far 0 100 0 - 6.1-8.5 HZ PHE 40 - QD2 LEU 21 far 0 57 0 - 7.4-9.2 QE PHE 96 - QD2 LEU 21 far 0 87 0 - 8.0-8.7 QD PHE 96 - QD2 LEU 21 far 0 98 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6396 from cnoeabs.peaks (6.90, 0.23, 23.90 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.99: HZ3 TRP 20 + QD2 LEU 21 OK 99 100 100 99 3.5-4.0 2.5/6394=74...(11) H LYS 46 - QD2 LEU 21 far 0 100 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 6397 from cnoeabs.peaks (6.78, 0.23, 23.90 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.98: HH2 TRP 20 + QD2 LEU 21 OK 93 93 100 100 4.2-4.8 2.4/6396=83, 4.3/6394=64...(10) H LEU 27 + QD2 LEU 21 OK 78 78 100 100 4.1-4.6 6398/2.1=86, 6513=78...(14) HZ PHE 107 - QD2 LEU 21 far 0 71 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 6398 from cnoeabs.peaks (6.77, 0.65, 26.22 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.69: H LEU 27 + QD1 LEU 21 OK 69 96 75 97 4.5-5.3 6513/2.1=55, 6514/3.1=53...(9) HZ PHE 107 - QD1 LEU 21 far 0 92 0 - 5.5-6.7 HH2 TRP 20 - QD1 LEU 21 far 0 73 0 - 6.0-6.6 HE21 GLN 42 - QD1 LEU 21 far 0 100 0 - 9.0-10.9 H VAL 110 - QD1 LEU 21 far 0 83 0 - 9.6-10.2 Violated in 20 structures by 0.71 A. Peak 6399 from cnoeabs.peaks (7.58, 0.65, 26.22 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.60: HE3 TRP 20 + QD1 LEU 21 OK 60 63 100 95 4.1-4.6 ~6396=50, 6384/6416=47...(7) H CYS 52 - QD1 LEU 21 far 0 99 0 - 7.6-8.2 H SER 113 - QD1 LEU 21 far 0 100 0 - 8.5-9.1 H ARG 57 - QD1 LEU 21 far 0 90 0 - 8.7-9.1 H LYS 119 - QD1 LEU 21 far 0 85 0 - 10.0-10.5 Violated in 2 structures by 0.00 A. Peak 6402 from cnoeabs.peaks (0.93, 3.38, 57.72 ppm; 4.34 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 27 + HA LEU 21 OK 100 100 100 100 4.6-5.0 6525/3.0=72...(17) QD1 LEU 41 - HA LEU 21 far 0 100 0 - 5.7-8.8 QG2 ILE 22 - HA LEU 21 far 0 100 0 - 6.1-6.1 QD1 LEU 27 - HA LEU 21 far 0 100 0 - 6.2-6.7 QD1 LEU 117 - HA LEU 21 far 0 87 0 - 8.2-8.6 QD1 LEU 126 - HA LEU 21 far 0 85 0 - 8.2-10.4 QG2 VAL 115 - HA LEU 21 far 0 100 0 - 9.0-10.0 QD1 LEU 55 - HA LEU 21 far 0 99 0 - 9.5-10.0 Violated in 20 structures by 0.44 A. Peak 6403 from cnoeabs.peaks (0.05, 3.38, 57.72 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + HA LEU 21 OK 99 99 100 100 2.4-3.1 6466=92, 6415/2134=67...(12) Violated in 0 structures by 0.00 A. Peak 6404 from cnoeabs.peaks (0.93, 1.05, 41.51 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 27 + HB3 LEU 21 OK 100 100 100 100 2.0-2.9 6525/1.8=84, 6410/3.1=57...(21) QD1 LEU 27 + HB3 LEU 21 OK 95 100 95 100 4.4-5.0 ~6525=54, 3.1/6405=50...(19) QD1 LEU 41 - HB3 LEU 21 far 5 100 5 - 4.7-7.0 QG2 ILE 22 - HB3 LEU 21 far 0 100 0 - 5.4-5.7 QG2 VAL 115 - HB3 LEU 21 far 0 100 0 - 9.0-10.1 QD1 LEU 117 - HB3 LEU 21 far 0 87 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6405 from cnoeabs.peaks (1.40, 1.05, 41.51 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 27 + HB3 LEU 21 OK 99 99 100 100 2.0-3.1 6520/1.8=82, ~8198=54...(20) HB2 LEU 51 - HB3 LEU 21 far 0 90 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 6406 from cnoeabs.peaks (0.93, 2.08, 26.23 ppm; 4.34 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 27 + HG LEU 21 OK 100 100 100 100 3.8-4.3 6410/2.1=75, 6525/3.0=72...(20) QD1 LEU 41 + HG LEU 21 OK 66 100 70 95 3.5-6.4 8265/6407=48...(12) QD1 LEU 27 - HG LEU 21 far 0 100 0 - 5.9-6.5 QG2 VAL 115 - HG LEU 21 far 0 100 0 - 7.0-7.9 QG2 ILE 22 - HG LEU 21 far 0 100 0 - 7.3-7.5 QD1 LEU 117 - HG LEU 21 far 0 87 0 - 8.1-8.6 QD1 LEU 126 - HG LEU 21 far 0 85 0 - 9.0-11.5 QD1 LEU 55 - HG LEU 21 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6407 from cnoeabs.peaks (1.32, 2.08, 26.23 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 17 + HG LEU 21 OK 99 99 100 100 2.5-3.3 6416/2.1=93, 6346/845=56...(16) QG2 THR 23 - HG LEU 21 far 0 99 0 - 5.7-6.1 QB ALA 43 - HG LEU 21 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6408 from cnoeabs.peaks (0.93, 1.93, 41.51 ppm; 3.92 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 27 + HB2 LEU 21 OK 100 100 100 100 2.3-3.1 6525=98, 6410/3.1=53...(21) QD1 LEU 27 + HB2 LEU 21 OK 85 100 85 100 4.2-5.2 2.1/6525=72, 3.1/6409=47...(18) QD1 LEU 41 - HB2 LEU 21 far 5 100 5 - 4.0-8.0 QG2 ILE 22 - HB2 LEU 21 far 0 100 0 - 5.5-5.9 QD1 ILE 63 - HB2 LEU 84 far 0 55 0 - 6.9-8.4 QD1 LEU 55 - HB2 LEU 84 far 0 61 0 - 7.8-9.2 QD1 LEU 117 - HB2 LEU 84 far 0 49 0 - 8.5-9.8 QG2 VAL 115 - HB2 LEU 21 far 0 100 0 - 8.7-10.4 QD1 LEU 117 - HB2 LEU 21 far 0 87 0 - 9.3-10.4 QG2 VAL 49 - HB2 LEU 21 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 6409 from cnoeabs.peaks (1.41, 1.93, 41.51 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 27 + HB2 LEU 21 OK 96 96 100 100 2.0-3.3 6405/1.8=74, 3.1/6525=73...(21) QB ALA 98 - HB2 LEU 84 far 0 55 0 - 5.9-6.9 HB2 LEU 51 - HB2 LEU 84 far 0 58 0 - 9.3-10.4 HB3 LEU 93 - HB2 LEU 84 far 0 36 0 - 9.3-11.2 HB2 LEU 51 - HB2 LEU 21 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 6410 from cnoeabs.peaks (0.91, 0.23, 23.90 ppm; 3.58 A): 1 out of 12 assignments used, quality = 0.97: QD2 LEU 27 + QD2 LEU 21 OK 97 97 100 100 3.6-3.9 3.1/8198=53, 6525/3.1=48...(24) QD1 LEU 41 - QD2 LEU 21 far 4 85 5 - 3.8-6.5 QD2 LEU 41 - QD2 LEU 21 far 4 73 5 - 4.4-5.7 QD1 LEU 27 - QD2 LEU 21 far 0 95 0 - 4.6-5.0 QD1 LEU 117 - QD2 LEU 21 far 0 100 0 - 5.8-6.4 QG2 ILE 22 - QD2 LEU 21 far 0 97 0 - 6.5-6.7 QG2 VAL 115 - QD2 LEU 21 far 0 97 0 - 6.8-7.3 QD1 LEU 55 - QD2 LEU 21 far 0 78 0 - 6.9-7.4 QD1 LEU 126 - QD2 LEU 21 far 0 100 0 - 7.6-9.3 QD1 ILE 63 - QD2 LEU 21 far 0 63 0 - 8.0-8.6 QG2 VAL 49 - QD2 LEU 21 far 0 99 0 - 8.3-8.7 HB2 GLN 42 - QD2 LEU 21 far 0 100 0 - 9.6-10.7 Violated in 20 structures by 0.26 A. Peak 6411 from cnoeabs.peaks (0.85, 0.23, 23.90 ppm; 3.91 A): 1 out of 10 assignments used, quality = 0.81: QD2 LEU 114 + QD2 LEU 21 OK 81 100 100 81 3.6-4.0 7949/6396=43...(7) HG13 ILE 22 - QD2 LEU 21 far 0 92 0 - 6.1-6.4 QG1 VAL 49 - QD2 LEU 21 far 0 60 0 - 6.8-7.7 QD2 LEU 55 - QD2 LEU 21 far 0 100 0 - 7.4-7.8 QD2 LEU 126 - QD2 LEU 21 far 0 85 0 - 7.6-11.0 QG1 VAL 115 - QD2 LEU 21 far 0 76 0 - 8.0-8.4 QD2 LEU 59 - QD2 LEU 21 far 0 60 0 - 8.3-9.8 QD1 LEU 93 - QD2 LEU 21 far 0 73 0 - 8.4-9.1 QD1 LEU 59 - QD2 LEU 21 far 0 97 0 - 8.5-10.4 HG13 ILE 80 - QD2 LEU 21 far 0 90 0 - 9.0-11.1 Violated in 9 structures by 0.01 A. Peak 6412 from cnoeabs.peaks (1.13, 0.23, 23.90 ppm; 3.88 A): 3 out of 4 assignments used, quality = 0.98: QD2 LEU 117 + QD2 LEU 21 OK 87 99 100 88 3.8-4.4 7960/6411=51...(9) HB3 LEU 54 + QD2 LEU 21 OK 59 63 100 95 2.0-2.4 3.0/6420=44, 1.8/3189=26...(18) QG2 VAL 50 + QD2 LEU 21 OK 56 99 60 94 4.5-5.0 2.1/6511=62...(9) QG2 VAL 120 - QD2 LEU 21 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 6413 from cnoeabs.peaks (1.31, 0.23, 23.90 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.92: QG2 THR 17 + QD2 LEU 21 OK 80 81 100 99 3.1-3.8 6416/2.1=58, 6407/2.1=52...(15) HG LEU 54 + QD2 LEU 21 OK 62 65 100 95 3.6-4.1 3.7/6420=43, 2.1/3217=29...(15) QG2 THR 23 - QD2 LEU 21 far 0 98 0 - 5.2-5.7 HG CYS 87 - QD2 LEU 21 far 0 100 0 - 8.1-12.3 QB ALA 43 - QD2 LEU 21 far 0 68 0 - 8.3-9.2 HG3 LYS 119 - QD2 LEU 21 far 0 96 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 6414 from cnoeabs.peaks (0.91, 0.65, 26.22 ppm; 2.81 A): 4 out of 12 assignments used, quality = 1.00: QD2 LEU 27 + QD1 LEU 21 OK 95 97 100 98 1.9-2.3 6410/2.1=41, 6527=33...(26) QD1 LEU 27 + QD1 LEU 21 OK 66 95 75 94 3.3-4.0 2.1/6527=28, ~6410=23...(22) QD2 LEU 41 + QD1 LEU 21 OK 57 73 100 77 2.3-3.5 6754=34, 8266/6369=16...(14) QD1 LEU 41 + QD1 LEU 21 OK 46 85 70 77 1.9-4.7 2.1/6754=31...(10) QG2 ILE 22 - QD1 LEU 21 far 0 97 0 - 6.2-6.4 QG2 VAL 115 - QD1 LEU 21 far 0 97 0 - 6.3-7.0 QD1 LEU 117 - QD1 LEU 21 far 0 100 0 - 7.5-8.1 HB2 GLN 42 - QD1 LEU 21 far 0 100 0 - 7.9-8.8 QG2 VAL 49 - QD1 LEU 21 far 0 99 0 - 8.1-9.2 QD1 LEU 55 - QD1 LEU 21 far 0 78 0 - 8.7-9.3 QD1 LEU 126 - QD1 LEU 21 far 0 100 0 - 9.2-11.1 QD1 ILE 63 - QD1 LEU 21 far 0 63 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 6415 from cnoeabs.peaks (0.06, 0.23, 23.90 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 24 + QD2 LEU 21 OK 94 100 100 94 2.2-3.1 6464=42, 6403/2134=40...(16) Violated in 0 structures by 0.00 A. Peak 6416 from cnoeabs.peaks (1.33, 0.65, 26.22 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 17 + QD1 LEU 21 OK 97 100 100 97 2.4-2.8 8194=65, 6407/2.1=39...(15) QG2 THR 23 - QD1 LEU 21 far 0 97 0 - 6.1-6.5 QB ALA 43 - QD1 LEU 21 far 0 99 0 - 6.6-7.4 HG CYS 87 - QD1 LEU 21 far 0 92 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 6417 from cnoeabs.peaks (3.48, 0.65, 26.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 18 + QD1 LEU 21 OK 99 99 100 100 2.3-3.1 6359=98, 6356/2.1=53...(15) HB3 SER 44 + QD1 LEU 21 OK 28 97 65 44 4.0-5.4 6027/8260=18...(6) HB2 SER 44 - QD1 LEU 21 poor 11 57 75 26 4.1-5.3 6025/8260=11...(5) Violated in 0 structures by 0.00 A. Peak 6418 from cnoeabs.peaks (4.23, 0.23, 23.90 ppm; 4.96 A): 3 out of 8 assignments used, quality = 1.00: HA THR 17 + QD2 LEU 21 OK 99 100 100 99 4.9-5.6 ~6416=59, 4637/6394=58...(10) HA VAL 26 + QD2 LEU 21 OK 96 97 100 99 5.2-5.6 3.6/6513=64, 3.0/6395=54...(14) HA ILE 22 + QD2 LEU 21 OK 90 90 100 100 5.4-5.8 3.0/5477=76, 4.9/2134=67...(15) HA CYS 52 - QD2 LEU 21 far 0 97 0 - 7.1-7.9 HB THR 19 - QD2 LEU 21 far 0 89 0 - 7.9-8.5 HA3 GLY 48 - QD2 LEU 21 far 0 90 0 - 8.1-10.0 HA LEU 58 - QD2 LEU 21 far 0 78 0 - 8.5-9.0 HA SER 13 - QD2 LEU 21 far 0 90 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 6419 from cnoeabs.peaks (4.24, 0.65, 26.22 ppm; 5.18 A): 2 out of 7 assignments used, quality = 1.00: HA THR 17 + QD1 LEU 21 OK 100 100 100 100 4.4-5.0 3.2/6416=93...(13) HA ILE 22 + QD1 LEU 21 OK 80 81 100 100 5.6-5.8 ~5477=56, ~69=53, ~71=51...(12) HA VAL 26 - QD1 LEU 21 far 0 90 0 - 6.4-7.1 HB THR 19 - QD1 LEU 21 far 0 96 0 - 7.0-7.7 HA3 GLY 48 - QD1 LEU 21 far 0 97 0 - 8.0-10.4 HA CYS 52 - QD1 LEU 21 far 0 92 0 - 8.6-9.3 HA SER 13 - QD1 LEU 21 far 0 81 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 6420 from cnoeabs.peaks (3.74, 0.23, 23.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 54 + QD2 LEU 21 OK 97 100 100 97 3.2-3.8 8730/6415=56, 3182=36...(11) HD2 PRO 30 - QD2 LEU 21 far 0 81 0 - 8.7-9.9 HA GLU 38 - QD2 LEU 21 far 0 95 0 - 9.4-10.5 HB3 SER 13 - QD2 LEU 21 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6421 from cnoeabs.peaks (7.80, 4.21, 64.47 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.96: H GLY 25 + HA ILE 22 OK 96 96 100 100 3.4-3.8 6489=96, 6483/2143=68...(9) Violated in 0 structures by 0.00 A. Peak 6422 from cnoeabs.peaks (7.24, 4.21, 64.47 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.99: H VAL 26 + HA ILE 22 OK 99 99 100 100 3.5-4.2 93/6423=83, 1440/6489=81...(11) QE PHE 40 - HA ILE 22 far 0 81 0 - 6.6-7.8 HE ARG 57 - HA ILE 22 far 0 78 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 6423 from cnoeabs.peaks (6.75, 4.21, 64.47 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.98: H LEU 27 + HA ILE 22 OK 98 99 100 99 3.1-3.4 94=49, 6540/6489=46...(12) Violated in 0 structures by 0.00 A. Peak 6424 from cnoeabs.peaks (8.62, 0.80, 14.61 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 29 + QD1 ILE 22 OK 99 99 100 100 4.1-4.5 6570=94, 2.9/6574=84...(11) Violated in 5 structures by 0.01 A. Peak 6425 from cnoeabs.peaks (7.23, 0.80, 14.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 40 + QD1 ILE 22 OK 96 97 100 100 4.0-5.4 4830=97, 6348/8420=81...(7) H VAL 26 - QD1 ILE 22 far 0 87 0 - 6.6-7.2 Violated in 9 structures by 0.18 A. Peak 6426 from cnoeabs.peaks (8.61, 0.92, 16.87 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: H SER 29 + QG2 ILE 22 OK 100 100 100 100 3.8-4.4 6569=100, 2.9/6573=66...(11) H VAL 18 - QG2 ILE 22 far 0 63 0 - 8.0-8.3 Violated in 11 structures by 0.11 A. Peak 6427 from cnoeabs.peaks (7.82, 0.92, 16.87 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: H GLY 25 + QG2 ILE 22 OK 99 99 100 100 4.3-4.6 6483=98, 6489/2143=82...(8) Violated in 0 structures by 0.00 A. Peak 6428 from cnoeabs.peaks (8.10, 0.92, 16.87 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.92: H LEU 24 + QG2 ILE 22 OK 92 92 100 100 4.7-5.0 3.6/6453=76, 1438/75=73...(9) Violated in 1 structures by 0.00 A. Peak 6431 from cnoeabs.peaks (1.39, 4.21, 64.47 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 27 + HA ILE 22 OK 99 99 100 100 3.3-3.7 6521=87, 876/6423=66...(13) HG2 LYS 31 - HA ILE 22 far 0 87 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 6432 from cnoeabs.peaks (1.27, 1.91, 38.29 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.89: QG2 THR 19 + HB ILE 22 OK 89 89 100 100 3.2-4.8 6376=87, 3.2/5982=77...(9) Violated in 1 structures by 0.00 A. Peak 6433 from cnoeabs.peaks (4.44, 0.92, 16.87 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.98: HA SER 29 + QG2 ILE 22 OK 98 98 100 100 2.8-3.4 6573=98, 6574/2178=73...(15) HA LYS 32 - QG2 ILE 22 far 0 83 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 6434 from cnoeabs.peaks (3.94, 0.92, 16.87 ppm; 3.89 A): 2 out of 2 assignments used, quality = 0.99: HA THR 23 + QG2 ILE 22 OK 99 99 100 100 3.4-3.7 6453=99, 3.0/75=64...(13) HA2 GLY 25 + QG2 ILE 22 OK 20 99 25 81 4.5-6.3 3.0/6483=48, 3.6/6492=30...(6) Violated in 0 structures by 0.00 A. Peak 6435 from cnoeabs.peaks (3.81, 0.92, 16.87 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 29 + QG2 ILE 22 OK 97 100 100 97 2.0-3.1 6575=45, 3.0/6573=43...(19) HB2 SER 29 + QG2 ILE 22 OK 97 100 100 97 2.0-3.8 6575=45, 3.0/6573=43...(18) Violated in 0 structures by 0.00 A. Peak 6436 from cnoeabs.peaks (1.30, 0.92, 16.87 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 23 + QG2 ILE 22 OK 92 93 100 98 4.4-4.5 3.2/6453=61, 858/75=57...(7) QG2 THR 17 - QG2 ILE 22 far 0 68 0 - 7.9-8.5 Violated in 20 structures by 0.41 A. Peak 6437 from cnoeabs.peaks (4.42, 0.80, 14.61 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.97: HA SER 29 + QD1 ILE 22 OK 97 97 100 100 1.9-2.0 6574=97, 6573/2160=52...(16) HA LYS 32 - QD1 ILE 22 far 0 100 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 6438 from cnoeabs.peaks (3.82, 0.80, 14.61 ppm; 3.34 A): 3 out of 3 assignments used, quality = 1.00: HB3 SER 29 + QD1 ILE 22 OK 98 100 100 99 2.5-3.7 3.0/6574=52, 6576=36...(19) HB2 SER 29 + QD1 ILE 22 OK 98 99 100 98 1.9-3.6 3.0/6574=52, 6576=36...(19) HA THR 19 + QD1 ILE 22 OK 64 71 100 91 1.9-2.8 6370/2160=29...(12) Violated in 0 structures by 0.00 A. Peak 6439 from cnoeabs.peaks (3.69, 0.80, 14.61 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 30 + QD1 ILE 22 OK 99 100 100 100 1.9-3.0 1.8/6596=69...(13) HB2 TRP 20 - QD1 ILE 22 far 0 97 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 6440 from cnoeabs.peaks (3.47, 0.80, 14.61 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.98: HA VAL 18 + QD1 ILE 22 OK 98 99 100 99 4.6-5.1 3.2/8420=91, 1566/854=57...(5) HB3 SER 44 - QD1 ILE 22 far 0 71 0 - 7.6-8.6 HB2 SER 44 - QD1 ILE 22 far 0 90 0 - 7.7-8.7 Violated in 10 structures by 0.04 A. Peak 6441 from cnoeabs.peaks (1.63, 0.80, 14.61 ppm; 4.35 A): 2 out of 9 assignments used, quality = 0.98: HG2 PRO 30 + QD1 ILE 22 OK 92 92 100 100 3.4-4.3 2.3/6439=84, 2.3/6596=81...(12) HG LEU 27 + QD1 ILE 22 OK 73 73 100 100 4.1-4.8 8619/2.1=57, ~6524=55...(11) HB ILE 34 - QD1 ILE 22 far 0 85 0 - 6.6-8.4 HD3 LYS 31 - QD1 ILE 22 far 0 99 0 - 6.6-10.3 HD2 LYS 31 - QD1 ILE 22 far 0 99 0 - 7.1-10.5 HB3 LYS 32 - QD1 ILE 22 far 0 97 0 - 8.1-10.1 HB3 LEU 41 - QD1 ILE 22 far 0 63 0 - 8.5-10.1 HD3 LYS 32 - QD1 ILE 22 far 0 87 0 - 9.1-11.5 HD2 LYS 32 - QD1 ILE 22 far 0 87 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 6442 from cnoeabs.peaks (1.40, 0.80, 14.61 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 27 + QD1 ILE 22 OK 100 100 100 100 5.0-5.3 8482/2.1=82, 8483/2.1=80...(11) HG2 LYS 31 - QD1 ILE 22 poor 13 63 20 - 5.0-9.6 Violated in 20 structures by 0.21 A. Peak 6443 from cnoeabs.peaks (1.23, 0.80, 14.61 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.89: QG2 VAL 18 + QD1 ILE 22 OK 73 73 100 100 4.6-5.2 2.1/8420=98, 3.2/6440=54...(6) QG2 THR 19 + QD1 ILE 22 OK 59 63 100 94 2.4-4.2 6375/3.0=40, 6376/3.2=36...(11) HG2 LYS 32 - QD1 ILE 22 far 0 93 0 - 7.0-10.3 HB3 LEU 24 - QD1 ILE 22 far 0 97 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6444 from cnoeabs.peaks (0.16, 0.80, 14.61 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.92: QD1 ILE 34 + QD1 ILE 22 OK 92 92 100 100 3.5-4.9 6652=91, 6651/8420=71...(9) Violated in 11 structures by 0.13 A. Peak 6445 from cnoeabs.peaks (7.80, 3.94, 66.69 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: H GLY 25 + HA THR 23 OK 95 96 100 99 3.5-4.1 1439/3.6=72, 6446/3.0=62...(7) Violated in 0 structures by 0.00 A. Peak 6448 from cnoeabs.peaks (7.82, 1.32, 21.20 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: H GLY 25 + QG2 THR 23 OK 100 100 100 100 4.1-4.4 1439/5486=80...(7) Violated in 0 structures by 0.00 A. Peak 6449 from cnoeabs.peaks (7.29, 1.32, 21.20 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 20 + QG2 THR 23 OK 99 99 100 99 2.7-3.3 4628=84, 4532/8199=58...(8) HE ARG 57 - QG2 THR 23 far 0 63 0 - 5.9-9.2 HZ PHE 40 - QG2 THR 23 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 6450 from cnoeabs.peaks (8.30, 1.32, 21.20 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: H ILE 22 + QG2 THR 23 OK 99 100 100 99 3.5-3.9 72/858=78, 2154/6436=61...(5) H TRP 20 + QG2 THR 23 OK 59 63 100 94 4.1-4.6 3.0/8199=69, ~5987=47...(5) Violated in 0 structures by 0.00 A. Peak 6453 from cnoeabs.peaks (0.92, 3.94, 66.69 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 22 + HA THR 23 OK 100 100 100 100 3.4-3.7 6434=79, 75/3.0=62...(13) QD2 LEU 27 - HA THR 23 far 0 100 0 - 8.1-8.5 QD1 LEU 27 - HA THR 23 far 0 100 0 - 9.2-9.7 QD1 LEU 126 - HA THR 23 far 0 92 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 6454 from cnoeabs.peaks (0.66, 1.32, 21.20 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 24 + QG2 THR 23 OK 99 100 100 99 2.9-3.8 8206=78, 2199/8478=52...(6) QD1 LEU 21 - QG2 THR 23 far 0 100 0 - 6.1-6.5 QD1 LEU 45 - QG2 THR 23 far 0 93 0 - 9.1-10.5 Violated in 6 structures by 0.01 A. Peak 6455 from cnoeabs.peaks (0.05, 1.32, 21.20 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + QG2 THR 23 OK 99 99 100 100 3.8-4.2 2.1/6454=90, 865/5486=64...(5) Violated in 0 structures by 0.00 A. Peak 6456 from cnoeabs.peaks (1.92, 1.32, 21.20 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.94: HB ILE 22 + QG2 THR 23 OK 94 95 100 100 3.4-3.8 2.1/6436=80, 74/858=72...(7) HB2 LEU 21 - QG2 THR 23 poor 20 100 20 - 5.4-6.0 HG LEU 58 - QG2 THR 23 far 0 97 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 6457 from cnoeabs.peaks (1.91, 3.94, 66.69 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: HB ILE 22 + HA THR 23 OK 100 100 100 100 4.0-4.1 2.1/6453=95, 74/3.0=90...(11) HB2 LEU 21 - HA THR 23 far 0 85 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 6458 from cnoeabs.peaks (4.10, 3.94, 66.69 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 24 + HA THR 23 OK 99 100 100 99 4.8-4.8 8478/2185=70...(8) HA3 GLY 25 + HA THR 23 OK 51 90 65 88 4.9-5.8 3.0/6445=62, ~6481=32...(4) Violated in 7 structures by 0.02 A. Peak 6459 from cnoeabs.peaks (4.11, 1.32, 21.20 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 24 + QG2 THR 23 OK 97 97 100 100 3.4-3.7 8478=97, 3.0/5486=71...(9) HA3 GLY 25 - QG2 THR 23 far 0 99 0 - 6.0-6.4 HA ARG 57 - QG2 THR 23 far 0 99 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 6461 from cnoeabs.peaks (0.21, 1.51, 43.84 ppm; 4.84 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 54 + HB2 LEU 24 OK 100 100 100 100 3.5-4.2 6993/3.1=93, 6463/3.1=84...(11) QD2 LEU 21 + HB2 LEU 24 OK 80 81 100 99 3.3-4.1 6415/3.1=70, 3.7/5991=68...(10) QD1 LEU 54 + HB3 LEU 58 OK 22 55 40 100 5.3-6.1 7068/3.0=76, 7065/3.1=76...(6) QD2 LEU 21 - HB3 LEU 58 far 0 38 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6462 from cnoeabs.peaks (0.22, 1.22, 43.84 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HB3 LEU 24 OK 99 99 100 100 3.5-3.9 6993/3.1=92, 6463/3.1=80...(11) QD2 LEU 21 + HB3 LEU 24 OK 96 97 100 100 3.8-4.6 6415/3.1=85...(10) Violated in 0 structures by 0.00 A. Peak 6463 from cnoeabs.peaks (0.21, 0.66, 22.40 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 54 + QD2 LEU 24 OK 98 100 100 99 3.2-3.9 6993/2.1=83...(14) QD2 LEU 21 - QD2 LEU 24 far 4 81 5 - 4.5-5.2 Violated in 10 structures by 0.06 A. Peak 6464 from cnoeabs.peaks (0.22, 0.06, 25.16 ppm; 3.28 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + QD1 LEU 24 OK 100 100 100 100 1.8-1.8 6993=100, 6463/2.1=56...(19) QD2 LEU 21 + QD1 LEU 24 OK 88 90 100 97 2.2-3.1 6415=78, 2134/6403=34...(16) Violated in 0 structures by 0.00 A. Peak 6465 from cnoeabs.peaks (0.99, 0.06, 25.16 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 58 + QD1 LEU 24 OK 99 99 100 100 1.9-2.9 7067=98, 6365/2.1=46...(12) QD1 LEU 58 + QD1 LEU 24 OK 91 92 100 99 2.9-3.7 2.1/7067=68...(11) HB3 LEU 27 - QD1 LEU 24 far 0 83 0 - 6.1-7.0 QG1 VAL 18 - QD1 LEU 24 far 0 100 0 - 7.3-7.9 QG2 ILE 124 - QD1 LEU 24 far 0 60 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 6466 from cnoeabs.peaks (3.37, 0.06, 25.16 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 21 + QD1 LEU 24 OK 96 96 100 100 2.4-3.1 6403=95, 2134/6415=65...(12) HA VAL 50 - QD1 LEU 24 far 0 83 0 - 6.8-7.9 HD3 PRO 60 - QD1 LEU 24 far 0 63 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 6467 from cnoeabs.peaks (3.74, 0.06, 25.16 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 54 + QD1 LEU 24 OK 99 99 100 100 2.6-3.2 8730=99, 3206/6993=95...(6) HA CYS 87 - QD1 LEU 24 far 0 89 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6468 from cnoeabs.peaks (4.23, 0.66, 22.40 ppm; 4.54 A): 1 out of 7 assignments used, quality = 0.62: HA LEU 58 + QD2 LEU 24 OK 62 68 100 91 4.3-4.8 3.0/6478=59, 4.3/8208=45...(5) HA LEU 126 - QD2 LEU 24 far 0 85 0 - 6.4-10.1 HA VAL 26 - QD2 LEU 24 far 0 99 0 - 6.5-7.0 HA ILE 22 - QD2 LEU 24 far 0 96 0 - 6.8-7.2 HA THR 17 - QD2 LEU 24 far 0 99 0 - 7.7-8.4 HB THR 19 - QD2 LEU 24 far 0 81 0 - 8.6-9.7 HA CYS 52 - QD2 LEU 24 far 0 99 0 - 9.5-10.1 Violated in 6 structures by 0.03 A. Peak 6469 from cnoeabs.peaks (3.34, 0.66, 22.40 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.68: HD2 ARG 57 + QD2 LEU 24 OK 68 68 100 99 3.0-4.8 3.5/8209=55, 2.9/8551=55...(13) HD3 PRO 60 - QD2 LEU 24 far 0 100 0 - 6.2-7.1 Violated in 2 structures by 0.01 A. Peak 6470 from cnoeabs.peaks (0.98, 0.66, 22.40 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 58 + QD2 LEU 24 OK 88 89 100 99 1.9-2.6 6365=55, 7067/2.1=54...(15) QD1 LEU 58 + QD2 LEU 24 OK 52 71 75 98 3.5-4.3 2.1/6365=42, 2.1/8506=35...(14) QG2 ILE 124 - QD2 LEU 24 far 0 85 0 - 8.0-9.7 HB3 LEU 27 - QD2 LEU 24 far 0 57 0 - 8.0-8.9 QG1 VAL 18 - QD2 LEU 24 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6471 from cnoeabs.peaks (7.26, 4.10, 55.54 ppm; 4.50 A): 3 out of 3 assignments used, quality = 0.99: H VAL 26 + HA LEU 24 OK 95 96 100 100 4.4-5.3 1440/3.6=73, 6496/3.0=67...(9) HE ARG 57 + HA LEU 24 OK 82 100 90 91 2.9-6.9 8551/2199=51, 8546=32...(9) HD1 TRP 20 + HA LEU 24 OK 28 73 40 95 4.9-6.0 4629/2199=53...(6) Violated in 1 structures by 0.01 A. Peak 6472 from cnoeabs.peaks (7.26, 1.51, 43.84 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: H VAL 26 + HB2 LEU 24 OK 99 99 100 100 2.8-3.7 6496=98, 6494/1.8=81...(12) HD1 TRP 20 + HB2 LEU 24 OK 60 60 100 100 4.7-5.3 4630/3.1=53, 4627/3.0=52...(13) HE ARG 57 + HB2 LEU 24 OK 43 99 45 98 5.1-7.4 8551/3.1=64, 4.9/8479=48...(8) HE ARG 57 - HB3 LEU 58 far 0 53 0 - 7.7-10.3 HD1 TRP 20 - HB3 LEU 58 far 0 26 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 6473 from cnoeabs.peaks (7.25, 1.22, 43.84 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H VAL 26 + HB3 LEU 24 OK 100 100 100 100 3.5-4.1 6496/1.8=93, 1440/86=69...(14) HE ARG 57 + HB3 LEU 24 OK 89 96 100 93 3.5-5.7 8551/3.1=64, ~6469=37...(7) Violated in 0 structures by 0.00 A. Peak 6474 from cnoeabs.peaks (7.28, 1.45, 26.50 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 20 + HG LEU 24 OK 100 100 100 100 2.7-3.2 4627=100, 4630/2.1=87...(13) HE ARG 57 - HG LEU 24 poor 17 87 20 - 4.9-8.1 Violated in 0 structures by 0.00 A. Peak 6475 from cnoeabs.peaks (7.28, 0.66, 22.40 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: HD1 TRP 20 + QD2 LEU 24 OK 98 98 100 100 3.5-3.9 4629=84, 4630/2.1=74...(14) HE ARG 57 + QD2 LEU 24 OK 80 95 90 94 2.1-5.4 8551=49, 2.9/6469=49...(8) H VAL 26 - QD2 LEU 24 far 0 65 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 6476 from cnoeabs.peaks (7.30, 0.06, 25.16 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.97: HD1 TRP 20 + QD1 LEU 24 OK 97 97 100 100 3.2-3.7 4630=92, 2.6/6387=74...(12) HZ PHE 40 - QD1 LEU 24 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6477 from cnoeabs.peaks (6.76, 0.66, 22.40 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.39: HH2 TRP 20 + QD2 LEU 24 OK 39 65 60 100 5.7-6.6 2.5/6556=67, ~4655=62...(8) H LEU 27 - QD2 LEU 24 far 0 98 0 - 6.4-7.0 Violated in 20 structures by 0.91 A. Peak 6478 from cnoeabs.peaks (7.72, 0.66, 22.40 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: H LEU 58 + QD2 LEU 24 OK 100 100 100 100 4.0-4.6 7053=83, 3.0/6468=72...(8) H ASN 118 - QD2 LEU 24 far 0 96 0 - 7.5-8.3 H LEU 126 - QD2 LEU 24 far 0 100 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 6480 from cnoeabs.peaks (6.77, 3.94, 44.97 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: H LEU 27 + HA2 GLY 25 OK 93 93 100 99 3.7-5.3 93/3.6=82, 6540/3.0=75...(5) Violated in 12 structures by 0.16 A. Peak 6484 from cnoeabs.peaks (1.58, 3.94, 44.97 ppm; 4.79 A): 2 out of 8 assignments used, quality = 0.55: HG LEU 126 + HA2 GLY 125 OK 36 45 100 80 4.1-5.5 5403/3.6=77, ~643=13 HG LEU 126 + HA3 GLY 125 OK 30 45 85 80 4.7-5.8 5403/3.6=77, ~643=13 HG2 ARG 57 - HA2 GLY 25 poor 20 100 20 - 5.6-7.6 HB2 LEU 126 - HA2 GLY 125 poor 18 37 100 49 4.5-5.1 1423/3.6=42, ~643=11 HB2 LEU 126 - HA3 GLY 125 far 4 37 10 - 5.7-6.0 HB3 LEU 126 - HA2 GLY 125 far 0 36 0 - 5.8-6.2 HB3 LEU 126 - HA3 GLY 125 far 0 36 0 - 6.5-6.6 HG2 ARG 53 - HA2 GLY 25 far 0 65 0 - 7.4-10.1 Violated in 5 structures by 0.03 A. Peak 6485 from cnoeabs.peaks (0.95, 3.94, 44.97 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.74: QG2 ILE 124 + HA3 GLY 125 OK 49 49 100 100 3.8-4.3 640/3.0=78, 8124=50...(14) QG2 ILE 124 + HA2 GLY 125 OK 49 49 100 100 4.8-5.0 640/3.0=78, 8124=50...(14) QG2 ILE 22 - HA2 GLY 25 poor 18 63 35 82 4.5-6.3 6427/3.0=37, ~6489=35...(6) QD2 LEU 27 - HA2 GLY 25 far 0 60 0 - 7.4-8.7 QD1 LEU 27 - HA2 GLY 25 far 0 68 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 6486 from cnoeabs.peaks (0.63, 3.94, 44.97 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 26 + HA2 GLY 25 OK 99 100 100 100 4.5-5.1 2252/3.6=82, 8228/3.0=70...(9) QG1 VAL 26 + HA2 GLY 25 OK 87 89 100 98 3.8-4.4 4.1/6480=53, 8233/3.0=50...(9) QD1 LEU 21 - HA2 GLY 25 far 0 71 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 6487 from cnoeabs.peaks (0.64, 4.11, 44.97 ppm; 4.87 A): 3 out of 4 assignments used, quality = 0.98: QG2 VAL 26 + HA3 GLY 25 OK 93 93 100 100 4.6-5.0 2252/3.6=78, 8228/3.0=67...(11) QG1 VAL 26 + HA3 GLY 25 OK 64 65 100 97 3.7-4.8 ~8228=48, 872/3.6=40...(12) QD2 LEU 24 + HA3 GLY 25 OK 23 73 35 91 5.2-6.3 88/3.0=56, ~85=40...(7) QD1 LEU 21 - HA3 GLY 25 far 0 92 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 6501 from cnoeabs.peaks (1.13, 2.19, 31.17 ppm; 4.26 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 50 + HB VAL 26 OK 99 100 100 99 3.7-4.2 2.1/8535=81, 6923=50...(11) QG2 VAL 50 + HB VAL 49 OK 82 82 100 100 2.9-3.3 8493/2.1=88, 997/216=63...(7) HB3 LEU 54 + HB VAL 26 OK 76 76 100 100 3.3-4.0 ~6506=43, ~8239=42...(17) QD2 LEU 117 - HB VAL 26 far 0 100 0 - 6.9-7.5 HB3 LEU 54 - HB VAL 49 far 0 55 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 6502 from cnoeabs.peaks (2.06, 0.63, 20.28 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: HB2 ARG 57 + QG2 VAL 26 OK 99 99 100 100 4.8-5.3 6073/6510=56, 7034=51...(20) HG LEU 21 + QG2 VAL 26 OK 86 87 100 99 3.7-4.3 3.0/8211=66, 845/8230=48...(12) HB2 GLU 56 - QG2 VAL 26 far 0 71 0 - 6.5-8.0 HB2 LEU 114 - QG2 VAL 26 far 0 89 0 - 7.6-8.3 HB ILE 63 - QG2 VAL 26 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6503 from cnoeabs.peaks (1.47, 0.63, 20.28 ppm; 4.56 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 57 + QG2 VAL 26 OK 100 100 100 100 3.5-5.0 ~8220=54, ~7042=45...(22) HG LEU 24 + QG2 VAL 26 OK 78 78 100 100 3.9-4.9 2.1/8214=85, 3.0/8216=68...(14) HB3 LEU 114 - QG2 VAL 26 far 0 63 0 - 6.4-7.0 HB3 LEU 45 - QG2 VAL 26 far 0 78 0 - 7.4-8.7 HB3 LEU 58 - QG2 VAL 26 far 0 92 0 - 8.6-9.2 QB ALA 14 - QG2 VAL 26 far 0 99 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 6504 from cnoeabs.peaks (4.12, 0.61, 21.38 ppm; 4.17 A): 3 out of 4 assignments used, quality = 1.00: HA ARG 57 + QG1 VAL 26 OK 99 100 100 100 4.2-4.7 3.0/7032=60...(14) HA3 GLY 25 + QG1 VAL 26 OK 94 100 100 94 3.7-4.8 3.0/8233=42, 3.6/2257=38...(12) HA LEU 24 + QG1 VAL 26 OK 82 83 100 99 4.1-4.6 4.0/8224=41, 3.6/8233=38...(18) HA ILE 63 - QG1 VAL 26 far 0 83 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6505 from cnoeabs.peaks (3.89, 0.61, 21.38 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 53 + QG1 VAL 26 OK 100 100 100 100 3.4-4.0 3.0/8219=70, 3.0/6963=63...(25) HA2 GLY 2 - QG1 VAL 26 far 0 97 0 - 8.4-28.5 HB3 ASN 79 - QG1 VAL 26 far 0 98 0 - 9.5-10.9 HA3 GLY 2 - QG1 VAL 26 far 0 97 0 - 9.6-27.7 HB THR 62 - QG1 VAL 26 far 0 78 0 - 9.6-10.3 HD3 PRO 68 - QG1 VAL 26 far 0 78 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6506 from cnoeabs.peaks (3.74, 0.61, 21.38 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 54 + QG1 VAL 26 OK 100 100 100 100 1.9-2.0 6510/2.1=61, 6995=49...(25) Violated in 0 structures by 0.00 A. Peak 6507 from cnoeabs.peaks (3.12, 0.61, 21.38 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 57 + QG1 VAL 26 OK 100 100 100 100 2.1-3.7 1.8/7042=80, 2.9/8220=60...(20) HD3 ARG 53 + QG1 VAL 26 OK 50 63 80 100 3.3-5.5 1.8/6969=88, 3.0/6967=65...(15) HB3 CYS 52 - QG1 VAL 26 far 0 99 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 6508 from cnoeabs.peaks (3.36, 0.61, 21.38 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.97: HA LEU 21 + QG1 VAL 26 OK 88 89 100 99 3.9-4.7 6466/8224=47...(15) HA VAL 50 + QG1 VAL 26 OK 71 71 100 100 3.9-4.7 ~8535=45, 8289/6969=45...(18) HD3 PRO 60 - QG1 VAL 26 far 0 76 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 6509 from cnoeabs.peaks (4.10, 0.63, 20.28 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 24 + QG2 VAL 26 OK 100 100 100 100 4.6-5.2 3.0/8216=74...(16) HA3 GLY 25 + QG2 VAL 26 OK 90 90 100 100 4.6-5.0 3.6/2252=82, 3.0/8228=70...(11) HA ARG 57 - QG2 VAL 26 far 0 90 0 - 6.3-6.9 HA SER 44 - QG2 VAL 26 far 0 60 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 6510 from cnoeabs.peaks (3.74, 0.63, 20.28 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 54 + QG2 VAL 26 OK 100 100 100 100 2.0-3.0 6506/2.1=77, 3.0/8231=50...(22) HD2 PRO 30 - QG2 VAL 26 far 0 81 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 6511 from cnoeabs.peaks (0.23, 0.57, 21.11 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.86: QD2 LEU 21 + QG1 VAL 50 OK 81 99 100 82 2.3-2.8 6410/6528=29...(12) QD2 LEU 21 + QD2 LEU 45 OK 27 76 85 41 3.2-5.0 6337/8283=18...(6) QD1 LEU 54 - QG1 VAL 50 poor 19 95 20 - 4.1-5.3 QD1 LEU 54 - QD2 LEU 45 far 0 69 0 - 4.8-6.5 Violated in 0 structures by 0.00 A. Peak 6517 from cnoeabs.peaks (0.61, 1.40, 47.11 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 26 + HB2 LEU 27 OK 97 97 100 99 2.8-3.2 6518/1.8=82, 5497/876=64...(12) QG1 VAL 26 - HB2 LEU 27 far 0 100 0 - 5.3-5.6 QD1 LEU 51 - HB2 LEU 27 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6518 from cnoeabs.peaks (0.61, 1.01, 47.11 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 26 + HB3 LEU 27 OK 96 97 100 99 2.5-3.0 6517/1.8=71, 5497/877=57...(11) QG1 VAL 26 - HB3 LEU 27 far 0 100 0 - 5.3-5.5 QD1 LEU 51 - HB3 LEU 27 far 0 99 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 6519 from cnoeabs.peaks (1.91, 1.01, 47.11 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 21 + HB3 LEU 27 OK 85 85 100 100 2.3-4.5 3.1/8198=75, 6520/1.8=73...(18) HB VAL 50 + HB3 LEU 27 OK 78 78 100 100 4.0-5.0 2.1/8241=62, ~6531=48...(13) HB2 GLU 28 - HB3 LEU 27 far 0 100 0 - 6.6-7.4 HB ILE 22 - HB3 LEU 27 far 0 100 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 6520 from cnoeabs.peaks (1.90, 1.40, 47.11 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.60: HB2 LEU 21 + HB2 LEU 27 OK 60 60 100 100 2.0-3.3 1.8/6405=73, 6514/876=61...(21) HB ILE 22 - HB2 LEU 27 far 0 96 0 - 5.6-6.0 HB VAL 50 - HB2 LEU 27 far 0 96 0 - 5.7-6.7 HB3 GLU 28 - HB2 LEU 27 far 0 65 0 - 5.7-6.4 HB2 GLU 28 - HB2 LEU 27 far 0 99 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 6521 from cnoeabs.peaks (4.22, 1.40, 47.11 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 22 + HB2 LEU 27 OK 100 100 100 100 3.3-3.7 6431=99, 6423/876=72...(13) HA VAL 26 - HB2 LEU 27 poor 20 100 20 - 5.5-5.8 HA THR 17 - HB2 LEU 27 far 0 89 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 6522 from cnoeabs.peaks (4.22, 1.01, 47.11 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 22 + HB3 LEU 27 OK 100 100 100 100 4.9-5.4 6431/1.8=89, 6423/877=75...(11) HA VAL 26 + HB3 LEU 27 OK 100 100 100 100 5.2-5.5 3.6/877=81, 3.2/6518=77...(11) HA THR 17 - HB3 LEU 27 far 0 89 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 6523 from cnoeabs.peaks (4.22, 4.54, 52.61 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 26 + HA LEU 27 OK 100 100 100 100 4.5-4.6 3.0/6539=66, 94/3.0=42...(15) HA ILE 22 + HA LEU 27 OK 87 99 90 98 5.0-5.3 6423/3.0=72, 6431/3.0=61...(6) Violated in 0 structures by 0.00 A. Peak 6524 from cnoeabs.peaks (1.83, 0.92, 25.98 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.88: HG12 ILE 22 + QD2 LEU 27 OK 88 89 100 99 3.6-4.2 8485/2.1=53, 2164=44...(12) HG LEU 41 - QD2 LEU 27 far 5 100 5 - 4.4-5.9 HG3 ARG 53 - QD2 LEU 27 far 0 100 0 - 8.1-10.8 HB3 ARG 57 - QD2 LEU 27 far 0 87 0 - 9.2-10.4 Violated in 17 structures by 0.14 A. Peak 6525 from cnoeabs.peaks (1.92, 0.92, 25.98 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 21 + QD2 LEU 27 OK 98 98 100 100 2.3-3.1 3.1/6410=57, 3.0/6402=48...(22) HB2 GLU 28 - QD2 LEU 27 far 0 95 0 - 5.0-6.4 HB ILE 22 - QD2 LEU 27 far 0 99 0 - 5.5-5.9 HB2 GLU 38 - QD2 LEU 27 far 0 73 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6526 from cnoeabs.peaks (1.14, 0.92, 25.98 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 50 + QD2 LEU 27 OK 94 100 95 99 3.9-4.9 2.1/6528=54, ~6531=47...(15) HB3 LEU 54 - QD2 LEU 27 far 0 87 0 - 5.9-6.5 QD2 LEU 117 - QD2 LEU 27 far 0 100 0 - 7.6-8.4 Violated in 20 structures by 0.41 A. Peak 6527 from cnoeabs.peaks (0.65, 0.92, 25.98 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 21 + QD2 LEU 27 OK 100 100 100 100 1.9-2.3 2.1/6410=64, 3.1/6525=48...(27) QG2 VAL 26 + QD2 LEU 27 OK 51 60 100 85 3.9-4.1 8282/6526=23...(14) QD1 LEU 45 - QD2 LEU 27 far 15 98 15 - 3.5-5.6 QD2 LEU 24 - QD2 LEU 27 far 0 98 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6528 from cnoeabs.peaks (0.56, 0.92, 25.98 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 50 + QD2 LEU 27 OK 99 99 100 100 3.0-3.9 6531/2.1=85, 2.1/6526=74...(18) QD2 LEU 45 + QD2 LEU 27 OK 22 99 55 41 3.6-5.8 6511/6410=14...(7) HG12 ILE 34 - QD2 LEU 27 far 0 97 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 6529 from cnoeabs.peaks (0.22, 0.92, 25.98 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 21 + QD2 LEU 27 OK 97 97 100 100 3.6-3.9 6410=94, 8198/3.1=79...(24) QD1 LEU 54 - QD2 LEU 27 far 0 99 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 6530 from cnoeabs.peaks (0.20, 0.93, 24.23 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.54: QD1 LEU 54 + QD1 LEU 117 OK 54 55 100 98 3.4-4.4 ~8012=64, 8013/2.1=51...(13) QD1 ILE 34 - QD1 LEU 41 poor 11 44 60 42 4.4-6.4 6650/8397=28...(3) QD1 LEU 54 - QD1 LEU 41 far 0 63 0 - 5.5-7.8 QD1 ILE 34 - QD1 LEU 27 far 0 73 0 - 5.7-7.0 QD1 LEU 54 - QD1 LEU 27 far 0 96 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 6531 from cnoeabs.peaks (0.56, 0.93, 24.23 ppm; 3.18 A): 1 out of 8 assignments used, quality = 0.98: QG1 VAL 50 + QD1 LEU 27 OK 98 100 100 98 2.5-3.4 6920=50, 6560/2.1=41...(16) QD2 LEU 45 - QD1 LEU 41 poor 13 64 20 - 2.9-5.7 QD2 LEU 45 - QD1 LEU 27 far 5 97 5 - 4.1-6.4 QG1 VAL 50 - QD1 LEU 41 far 0 70 0 - 4.5-7.5 QD2 LEU 45 - QD1 LEU 117 far 0 56 0 - 7.1-7.9 HG12 ILE 34 - QD1 LEU 41 far 0 59 0 - 7.1-9.0 QG1 VAL 50 - QD1 LEU 117 far 0 62 0 - 7.6-8.3 HG12 ILE 34 - QD1 LEU 27 far 0 92 0 - 8.3-9.2 Violated in 2 structures by 0.02 A. Peak 6532 from cnoeabs.peaks (3.47, 0.92, 25.98 ppm; 3.98 A): 3 out of 3 assignments used, quality = 0.99: HA VAL 18 + QD2 LEU 27 OK 91 96 100 95 2.6-3.7 5974/6525=41...(10) HB2 SER 44 + QD2 LEU 27 OK 89 97 100 92 2.7-3.9 6829=44, 6829/2.1=40...(9) HB3 SER 44 + QD2 LEU 27 OK 49 57 100 86 2.9-3.7 1.8/6829=37, ~6827=35...(10) Violated in 0 structures by 0.00 A. Peak 6533 from cnoeabs.peaks (7.11, 0.92, 25.98 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 40 + QD2 LEU 27 OK 97 97 100 100 2.5-4.3 2.2/6534=87, ~8410=60...(12) HE ARG 53 - QD2 LEU 27 far 0 65 0 - 9.2-11.9 QD PHE 83 - QD2 LEU 27 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 6534 from cnoeabs.peaks (7.22, 0.92, 25.98 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 40 + QD2 LEU 27 OK 100 100 100 100 2.0-2.8 8410/2.1=72, 2.2/6535=59...(13) H VAL 26 - QD2 LEU 27 far 0 63 0 - 5.6-6.0 QE PHE 96 - QD2 LEU 27 far 0 73 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6535 from cnoeabs.peaks (7.32, 0.92, 25.98 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.78: HZ PHE 40 + QD2 LEU 27 OK 78 78 100 100 2.2-4.4 2.2/6534=80, 8411/2.1=54...(12) HZ2 TRP 20 - QD2 LEU 27 far 0 92 0 - 9.1-9.7 Violated in 2 structures by 0.01 A. Peak 6537 from cnoeabs.peaks (8.31, 0.92, 25.98 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.93: H ILE 22 + QD2 LEU 27 OK 93 93 100 100 3.8-4.1 3.6/6402=67, 852/6524=64...(18) Violated in 0 structures by 0.00 A. Peak 6538 from cnoeabs.peaks (8.29, 0.93, 24.23 ppm; 4.64 A): 0 out of 5 assignments used, quality = 0.00: H CYS 87 - QD1 LEU 117 lone 2 53 45 8 5.1-5.9 7536/7606=5, 7517/8409=2 H TRP 20 - QD1 LEU 41 far 0 61 0 - 5.8-7.1 H ILE 22 - QD1 LEU 27 far 0 97 0 - 5.8-6.2 H ILE 22 - QD1 LEU 41 far 0 64 0 - 6.0-8.6 H TRP 20 - QD1 LEU 27 far 0 95 0 - 7.8-8.7 Violated in 17 structures by 0.15 A. Peak 6539 from cnoeabs.peaks (7.23, 4.54, 52.61 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.83: H VAL 26 + HA LEU 27 OK 83 87 100 96 4.6-4.9 93/3.0=74, 6495/3.0=47...(8) QE PHE 40 - HA LEU 27 far 5 97 5 - 5.1-7.0 Violated in 20 structures by 0.36 A. Peak 6544 from cnoeabs.peaks (3.80, 4.16, 55.73 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.97: HB3 SER 29 + HA GLU 28 OK 97 97 100 100 4.0-4.1 6579=98, 889/106=61...(8) HB2 SER 29 - HA GLU 28 far 0 98 0 - 5.4-5.6 Violated in 20 structures by 0.21 A. Peak 6546 from cnoeabs.peaks (2.07, 3.22, 28.23 ppm; 5.22 A): 3 out of 7 assignments used, quality = 0.98: HG LEU 21 + HB3 TRP 20 OK 95 97 100 98 3.4-5.4 845/58=80, 6380/834=58...(5) HB2 GLN 16 + HB3 TRP 20 OK 56 99 95 59 4.1-6.5 6548/1.8=26, 6380/834=18...(5) HB3 GLN 16 + HB3 TRP 20 OK 22 99 55 40 4.4-6.8 ~6548=20, 5948/5969=12...(4) HB2 LEU 114 - HB3 TRP 20 far 0 97 0 - 6.3-7.8 HB2 GLU 15 - HB3 TRP 20 far 0 92 0 - 8.6-9.1 HB2 ARG 57 - HB3 TRP 20 far 0 100 0 - 9.0-10.1 HG3 PRO 37 - HB3 TRP 20 far 0 78 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6547 from cnoeabs.peaks (1.32, 3.22, 28.23 ppm; 5.12 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 23 + HB3 TRP 20 OK 99 100 100 99 4.1-4.8 8199/3.0=79, 6449/3.9=69...(5) QG2 THR 17 + HB3 TRP 20 OK 95 95 100 100 3.4-5.2 8462=85, 8459/1.8=84...(9) HG3 LYS 119 - HB3 TRP 20 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 6548 from cnoeabs.peaks (2.08, 3.70, 28.23 ppm; 5.16 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 21 + HB2 TRP 20 OK 98 99 100 98 3.4-5.6 845/57=83, 6407/8459=58...(5) HB2 GLN 16 + HB2 TRP 20 OK 53 100 90 59 3.9-6.5 6546/1.8=26, 6380/833=18...(5) HB3 GLN 16 - HB2 TRP 20 poor 18 100 45 41 4.8-6.9 ~6546=20, 5948/5967=12...(4) HB2 LEU 114 - HB2 TRP 20 far 0 100 0 - 6.3-7.8 HB2 GLU 15 - HB2 TRP 20 far 0 97 0 - 8.7-9.3 HB2 ARG 57 - HB2 TRP 20 far 0 100 0 - 8.9-10.0 HG3 PRO 37 - HB2 TRP 20 far 0 65 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 6549 from cnoeabs.peaks (1.33, 3.70, 28.23 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 17 + HB2 TRP 20 OK 100 100 100 100 3.2-5.2 8459=100, 8462/1.8=80...(9) QG2 THR 23 + HB2 TRP 20 OK 96 97 100 99 4.0-4.9 8199/3.0=80, 6449/3.9=70...(5) HG3 LYS 119 - HB2 TRP 20 far 0 99 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 6550 from cnoeabs.peaks (0.05, 7.29, 127.08 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 24 + HD1 TRP 20 OK 96 96 100 100 3.2-3.7 6476=96, 2.1/4627=93...(15) Violated in 0 structures by 0.00 A. Peak 6553 from cnoeabs.peaks (0.85, 6.90, 120.64 ppm; 5.37 A): 1 out of 7 assignments used, quality = 0.97: QD2 LEU 114 + HZ3 TRP 20 OK 97 97 100 100 3.6-3.9 7949=100, 7950/2.4=90...(12) QG1 VAL 115 - HZ3 TRP 20 lone 1 69 100 1 5.7-6.2 QD1 LEU 93 - HZ3 TRP 20 far 0 66 0 - 7.2-7.8 QD2 LEU 126 - HZ3 TRP 20 far 0 82 0 - 8.2-12.2 QD2 LEU 55 - HZ3 TRP 20 far 0 96 0 - 8.5-9.4 QD2 LEU 59 - HZ3 TRP 20 far 0 58 0 - 8.6-11.0 QD1 LEU 59 - HZ3 TRP 20 far 0 91 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 6554 from cnoeabs.peaks (0.70, 6.90, 120.64 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 54 + HZ3 TRP 20 OK 97 97 100 100 2.3-3.2 4664/2.4=97, 2.1/6979=78...(17) QD1 LEU 114 + HZ3 TRP 20 OK 78 78 100 100 3.7-3.9 2.1/7949=98, 3.1/7951=71...(10) QD2 LEU 111 - HZ3 TRP 20 far 0 56 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 6555 from cnoeabs.peaks (0.06, 7.33, 114.08 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HZ2 TRP 20 OK 100 100 100 100 2.4-3.1 6387/2.8=80...(12) Violated in 0 structures by 0.00 A. Peak 6556 from cnoeabs.peaks (0.68, 7.33, 114.08 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 24 + HZ2 TRP 20 OK 94 94 100 100 3.9-4.7 2.1/4655=95, 6386/2.8=89...(11) QD1 LEU 21 - HZ2 TRP 20 far 0 78 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 6557 from cnoeabs.peaks (1.38, 7.33, 114.08 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 121 + HZ2 TRP 20 OK 100 100 100 100 3.9-4.4 8072=99, 8073/2.5=79...(8) HG LEU 59 - HZ2 TRP 20 far 0 65 0 - 6.9-9.3 HB3 LEU 59 - HZ2 TRP 20 far 0 65 0 - 9.9-10.8 HB2 LEU 27 - HZ2 TRP 20 far 0 78 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 6558 from cnoeabs.peaks (1.77, 7.33, 114.08 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 117 + HZ2 TRP 20 OK 100 100 100 100 2.4-3.3 2.1/4651=91, 7996/2.5=88...(18) HB2 LEU 117 + HZ2 TRP 20 OK 89 99 90 100 5.2-6.2 7994/2.5=79, 3.1/4651=79...(17) HB3 GLU 56 - HZ2 TRP 20 far 0 71 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 6559 from cnoeabs.peaks (7.26, 3.38, 57.72 ppm; 4.88 A): 2 out of 3 assignments used, quality = 0.98: H VAL 26 + HA LEU 21 OK 95 95 100 100 4.0-4.7 6497=95, 6496/5991=58...(14) HD1 TRP 20 + HA LEU 21 OK 63 76 100 82 4.8-5.2 4630/6403=56...(5) HE ARG 57 - HA LEU 21 far 0 100 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 6560 from cnoeabs.peaks (0.56, 1.65, 26.55 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 50 + HG LEU 27 OK 95 100 95 100 4.3-5.0 6531/2.1=90, 6528/2.1=63...(13) QD2 LEU 45 - HG LEU 27 far 0 99 0 - 6.1-8.8 HG12 ILE 34 - HG LEU 27 far 0 97 0 - 9.1-10.2 Violated in 20 structures by 0.44 A. Peak 6561 from cnoeabs.peaks (0.66, 1.65, 26.55 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 21 + HG LEU 27 OK 99 99 100 100 4.1-4.6 ~6410=63, 6527/2.1=60...(18) QD1 LEU 45 - HG LEU 27 far 0 89 0 - 6.1-8.6 QD2 LEU 24 - HG LEU 27 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6562 from cnoeabs.peaks (0.92, 4.16, 55.73 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 27 + HA GLU 28 OK 99 99 100 100 4.0-4.7 5503/3.0=74...(11) QG2 ILE 22 + HA GLU 28 OK 91 100 100 92 3.5-4.4 6569/106=74...(3) QD2 LEU 27 - HA GLU 28 far 0 100 0 - 5.5-5.7 QD1 LEU 41 - HA GLU 28 far 0 95 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 6563 from cnoeabs.peaks (0.81, 4.16, 55.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.91: QD1 ILE 22 + HA GLU 28 OK 91 99 100 92 4.8-5.4 6570/106=80...(3) Violated in 20 structures by 0.54 A. Peak 6564 from cnoeabs.peaks (0.92, 1.90, 30.21 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 27 + HB2 GLU 28 OK 93 99 100 94 3.5-4.4 5503/883=75, 6565/3.0=53...(5) QD2 LEU 27 - HB2 GLU 28 far 0 100 0 - 5.0-6.4 QG2 ILE 22 - HB2 GLU 28 far 0 100 0 - 5.1-5.6 QD1 LEU 41 - HB2 GLU 28 far 0 95 0 - 9.2-12.1 Violated in 4 structures by 0.03 A. Peak 6565 from cnoeabs.peaks (0.93, 2.23, 36.06 ppm; 4.17 A): 1 out of 14 assignments used, quality = 0.82: QD1 LEU 27 + HG3 GLU 28 OK 82 100 90 92 3.7-5.3 5503/886=70, 6564/3.0=56...(4) QD1 LEU 27 - HG2 GLU 28 far 10 100 10 - 2.1-5.8 QG2 ILE 22 - HG2 GLU 28 far 10 99 10 - 4.7-5.6 QD2 LEU 27 - HG2 GLU 28 far 10 99 10 - 3.9-7.0 QD1 ILE 63 - HG3 GLU 64 far 5 95 5 - 5.0-6.9 QD2 LEU 27 - HG3 GLU 28 far 0 99 0 - 5.1-7.1 QG2 ILE 22 - HG3 GLU 28 far 0 99 0 - 5.3-6.7 QD1 LEU 55 - HG3 GLU 64 far 0 98 0 - 8.1-11.8 QG2 VAL 115 - HG2 GLU 94 far 0 92 0 - 8.1-11.8 QD1 LEU 41 - HG2 GLU 28 far 0 100 0 - 8.6-12.8 QD1 LEU 117 - HG2 GLU 94 far 0 69 0 - 9.1-11.6 QG2 VAL 49 - HG3 GLU 28 far 0 97 0 - 9.4-11.6 QD1 LEU 41 - HG3 GLU 28 far 0 100 0 - 9.5-12.9 QG2 VAL 49 - HG2 GLU 28 far 0 96 0 - 10.0-12.3 Violated in 18 structures by 0.65 A. Peak 6566 from cnoeabs.peaks (3.81, 1.90, 30.21 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HB2 SER 29 + HB2 GLU 28 OK 100 100 100 100 5.2-5.9 3.9/107=83, ~6579=66...(8) HB3 SER 29 + HB2 GLU 28 OK 99 99 100 100 4.4-4.8 6579/2306=90, 3.9/107=83...(6) Violated in 0 structures by 0.00 A. Peak 6567 from cnoeabs.peaks (3.80, 2.23, 36.06 ppm; 4.26 A): 1 out of 8 assignments used, quality = 0.82: HB3 SER 29 + HG2 GLU 28 OK 82 96 90 95 4.2-5.7 6579/4.0=57, 6578=56...(7) HB3 SER 29 - HG3 GLU 28 far 10 97 10 - 4.9-6.1 HB2 SER 29 - HG2 GLU 28 far 0 97 0 - 5.2-6.3 HB2 SER 29 - HG3 GLU 28 far 0 97 0 - 5.3-7.5 HA2 GLY 61 - HG3 GLU 64 far 0 96 0 - 7.2-10.4 HA3 GLY 88 - HG2 GLU 94 far 0 87 0 - 7.7-10.0 HA2 GLY 88 - HG2 GLU 94 far 0 91 0 - 7.9-9.5 HA THR 116 - HG2 GLU 94 far 0 55 0 - 8.4-12.1 Violated in 17 structures by 0.24 A. Peak 6568 from cnoeabs.peaks (0.78, 2.23, 36.06 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.84: QG2 ILE 63 + HG3 GLU 64 OK 84 84 100 100 4.5-5.8 7145/3545=69...(12) QD1 ILE 22 - HG2 GLU 28 poor 16 78 20 - 5.1-6.4 QD1 ILE 22 - HG3 GLU 28 far 8 78 10 - 5.0-7.4 QD2 LEU 93 - HG2 GLU 94 far 6 64 10 - 5.4-7.4 QG2 VAL 66 - HG3 GLU 64 far 0 98 0 - 6.3-8.6 QD1 LEU 111 - HG2 GLU 94 far 0 77 0 - 9.9-13.4 Violated in 9 structures by 0.18 A. Peak 6571 from cnoeabs.peaks (3.69, 4.43, 56.13 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 30 + HA SER 29 OK 99 100 100 99 2.1-2.3 6609=88, 1.8/6608=65...(6) Violated in 0 structures by 0.00 A. Peak 6572 from cnoeabs.peaks (1.80, 4.43, 56.13 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 32 - HA SER 29 far 0 97 0 - 8.6-11.2 HB2 PRO 37 - HA SER 29 far 0 97 0 - 9.7-11.8 Violated in 20 structures by 4.38 A. Peak 6573 from cnoeabs.peaks (0.92, 4.43, 56.13 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 22 + HA SER 29 OK 99 100 100 100 2.8-3.4 6433=84, 2160/6574=68...(15) QD2 LEU 27 - HA SER 29 far 10 100 10 - 4.6-5.1 QD1 LEU 27 - HA SER 29 far 0 99 0 - 4.8-5.8 QD1 LEU 41 - HA SER 29 far 0 95 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 6574 from cnoeabs.peaks (0.80, 4.43, 56.13 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 22 + HA SER 29 OK 99 100 100 99 1.9-2.0 6437=81, 2160/6573=48...(16) Violated in 0 structures by 0.00 A. Peak 6575 from cnoeabs.peaks (0.91, 3.81, 63.22 ppm; 3.16 A): 2 out of 8 assignments used, quality = 0.98: QG2 ILE 22 + HB3 SER 29 OK 87 90 100 96 2.0-3.1 6435=42, 6573/3.0=37...(19) QG2 ILE 22 + HB2 SER 29 OK 87 90 100 96 2.0-3.8 6435=42, 6573/3.0=37...(18) QD2 LEU 27 - HB2 SER 29 far 0 92 0 - 6.1-7.3 QD2 LEU 27 - HB3 SER 29 far 0 92 0 - 6.1-7.1 QD1 LEU 27 - HB3 SER 29 far 0 87 0 - 6.3-7.0 QD1 LEU 27 - HB2 SER 29 far 0 87 0 - 6.8-7.7 QD2 LEU 41 - HB2 SER 29 far 0 85 0 - 7.9-10.6 QD2 LEU 41 - HB3 SER 29 far 0 85 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 6576 from cnoeabs.peaks (0.79, 3.81, 63.22 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 22 + HB3 SER 29 OK 96 97 100 99 2.5-3.7 6437/3.0=57, 6438=36...(19) QD1 ILE 22 + HB2 SER 29 OK 96 97 100 99 1.9-3.6 6437/3.0=57, 6438=36...(19) Violated in 0 structures by 0.00 A. Peak 6577 from cnoeabs.peaks (1.89, 3.81, 63.22 ppm; 4.10 A): 3 out of 8 assignments used, quality = 0.98: HB2 GLU 28 + HB3 SER 29 OK 93 96 100 98 4.4-4.8 3.0/6579=70, 107/3.9=58...(7) HB ILE 22 + HB2 SER 29 OK 52 89 60 99 4.3-6.5 2.1/6575=45, ~6573=38...(15) HB ILE 22 + HB3 SER 29 OK 26 89 30 99 4.6-6.0 2.1/6575=45, ~6573=38...(15) HB2 GLU 28 - HB2 SER 29 far 0 96 0 - 5.2-5.9 HB3 LYS 31 - HB2 SER 29 far 0 99 0 - 5.2-9.0 HB3 GLU 28 - HB3 SER 29 far 0 78 0 - 5.8-6.0 HB3 GLU 28 - HB2 SER 29 far 0 78 0 - 6.8-7.1 HB3 LYS 31 - HB3 SER 29 far 0 99 0 - 6.9-9.8 Violated in 8 structures by 0.10 A. Peak 6578 from cnoeabs.peaks (2.22, 3.81, 63.22 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.90: HG2 GLU 28 + HB3 SER 29 OK 85 96 90 99 4.2-5.7 6567=91, 4.0/6579=65...(6) HG2 GLU 28 + HB2 SER 29 OK 32 96 35 95 5.2-6.3 6567/1.8=78, 109/3.9=32...(6) HG3 GLU 28 - HB3 SER 29 far 9 93 10 - 4.9-6.1 HG3 GLU 28 - HB2 SER 29 far 5 93 5 - 5.3-7.5 Violated in 2 structures by 0.07 A. Peak 6579 from cnoeabs.peaks (4.16, 3.81, 63.22 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 28 + HB3 SER 29 OK 97 100 100 97 4.0-4.1 6544=81, 106/889=57...(8) HA GLU 28 - HB2 SER 29 far 0 100 0 - 5.4-5.6 Violated in 20 structures by 0.45 A. Peak 6581 from cnoeabs.peaks (7.41, 4.50, 62.52 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.99: H LYS 32 + HA PRO 30 OK 99 100 100 99 3.7-4.3 6610/2.3=80, 6611/2.3=71...(5) Violated in 6 structures by 0.03 A. Peak 6582 from cnoeabs.peaks (7.41, 2.13, 31.87 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H LYS 32 + HB2 PRO 30 OK 100 100 100 100 2.2-4.2 6611=99, 6610/1.8=95...(7) Violated in 0 structures by 0.00 A. Peak 6583 from cnoeabs.peaks (7.31, 2.13, 31.87 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.80: HZ PHE 40 + HB2 PRO 30 OK 80 95 85 100 3.7-6.1 4815=80, 2.2/6584=76...(10) Violated in 7 structures by 0.21 A. Peak 6584 from cnoeabs.peaks (7.22, 2.13, 31.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 40 + HB2 PRO 30 OK 95 100 95 100 2.8-5.7 2.2/6583=73, 6585/1.8=69...(10) Violated in 3 structures by 0.12 A. Peak 6585 from cnoeabs.peaks (7.21, 1.95, 31.87 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 40 + HB3 PRO 30 OK 83 97 85 100 2.7-6.1 6584/1.8=78, 6594/2.3=74...(13) QD TYR 67 - HB2 ARG 71 far 0 37 0 - 7.5-9.8 QD TYR 102 - HB2 ARG 71 far 0 35 0 - 9.8-12.7 Violated in 13 structures by 0.45 A. Peak 6586 from cnoeabs.peaks (7.21, 1.61, 26.76 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.59: QD PHE 107 + HB3 GLN 42 OK 36 36 100 100 2.0-4.9 4808/1.8=84, 4813/3.0=63...(20) QE PHE 40 + HG2 PRO 30 OK 36 90 40 100 4.5-6.0 6594/1.8=67, 6585/2.3=62...(13) QD TYR 102 - HB3 GLN 42 far 0 33 0 - 7.1-9.8 QE PHE 40 - HB3 GLN 42 far 0 36 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 6587 from cnoeabs.peaks (7.28, 3.77, 50.49 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.97: HZ PHE 40 + HD2 PRO 30 OK 97 97 100 100 3.4-5.9 4815/3.0=70, 6589/1.8=66...(10) Violated in 12 structures by 0.19 A. Peak 6588 from cnoeabs.peaks (8.61, 3.69, 50.49 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: H SER 29 + HD3 PRO 30 OK 100 100 100 100 4.3-4.9 4.8=100 H VAL 18 - HD3 PRO 30 far 0 71 0 - 7.6-8.8 H ILE 34 - HD3 PRO 30 far 0 73 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 6589 from cnoeabs.peaks (7.30, 3.69, 50.49 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 40 + HD3 PRO 30 OK 99 99 100 100 3.2-5.3 4676/1.8=89, 6583/3.0=67...(11) Violated in 5 structures by 0.08 A. Peak 6590 from cnoeabs.peaks (8.60, 3.77, 50.49 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: H SER 29 + HD2 PRO 30 OK 99 99 100 100 4.6-4.8 4.8=100 H ILE 34 - HD2 PRO 30 far 0 87 0 - 7.7-9.7 H VAL 18 - HD2 PRO 30 far 0 85 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 6591 from cnoeabs.peaks (7.32, 1.76, 26.76 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.84: HZ2 TRP 20 + HG LEU 117 OK 66 66 100 100 2.4-3.3 4649=99, 4651/2.1=81...(18) HZ PHE 40 + HG3 PRO 30 OK 54 60 90 100 4.2-6.1 2.2/6594=70, 6583/2.3=56...(11) Violated in 0 structures by 0.00 A. Peak 6592 from cnoeabs.peaks (6.78, 1.76, 26.76 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.66: HH2 TRP 20 + HG LEU 117 OK 66 66 100 100 2.0-2.3 4661/2.1=93, 2.5/4649=78...(19) QE TYR 67 - HG3 ARG 71 far 0 73 0 - 6.0-11.3 QE TYR 67 - HG2 ARG 71 far 0 55 0 - 7.1-10.8 H LEU 27 - HG3 PRO 30 far 0 63 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6593 from cnoeabs.peaks (7.30, 1.61, 26.76 ppm; 4.47 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 40 - HG2 PRO 30 far 10 99 10 - 4.8-6.5 QD PHE 96 - HB3 GLN 42 far 0 22 0 - 7.7-10.9 HD1 TRP 20 - HG LEU 126 far 0 60 0 - 7.7-11.2 HZ PHE 40 - HB3 GLN 42 far 0 43 0 - 9.9-11.9 Violated in 20 structures by 1.43 A. Peak 6594 from cnoeabs.peaks (7.21, 1.76, 26.76 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 40 + HG3 PRO 30 OK 97 97 100 100 3.5-5.7 6585/2.3=74, 6584/2.3=71...(13) QD TYR 67 - HG3 ARG 71 far 3 68 5 - 5.6-9.5 QD TYR 67 - HG2 ARG 71 far 0 51 0 - 5.9-9.6 Violated in 2 structures by 0.06 A. Peak 6595 from cnoeabs.peaks (0.91, 3.77, 50.49 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.98: QG2 ILE 22 + HD2 PRO 30 OK 97 97 100 100 3.8-4.7 2160/6596=80...(11) QD2 LEU 27 + HD2 PRO 30 OK 43 98 90 49 4.1-6.3 6535/4676=26...(3) QD1 LEU 27 - HD2 PRO 30 far 14 96 15 - 5.4-6.8 QD2 LEU 41 - HD2 PRO 30 far 0 71 0 - 5.6-7.9 QD1 LEU 41 - HD2 PRO 30 far 0 87 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 6596 from cnoeabs.peaks (0.80, 3.77, 50.49 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 22 + HD2 PRO 30 OK 100 100 100 100 1.9-2.7 6439/1.8=79...(12) Violated in 0 structures by 0.00 A. Peak 6597 from cnoeabs.peaks (0.17, 3.77, 50.49 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 34 + HD2 PRO 30 OK 99 99 100 100 3.2-5.0 6644=88, 6649/2.3=87...(18) Violated in 0 structures by 0.00 A. Peak 6598 from cnoeabs.peaks (0.92, 3.69, 50.49 ppm; 4.67 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 22 + HD3 PRO 30 OK 100 100 100 100 3.8-5.1 2160/6439=85...(11) QD2 LEU 27 + HD3 PRO 30 OK 59 100 100 59 3.8-5.5 6535/6589=40...(3) QD1 LEU 27 + HD3 PRO 30 OK 34 99 70 48 4.7-6.9 8411/6589=37, ~6595=17 QD1 LEU 41 - HD3 PRO 30 far 0 95 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 6599 from cnoeabs.peaks (0.81, 3.69, 50.49 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 22 + HD3 PRO 30 OK 99 99 100 100 1.9-3.0 6439=98, 6596/1.8=71...(12) HG13 ILE 22 + HD3 PRO 30 OK 58 60 100 96 3.7-4.7 2.1/6439=72, ~6596=45...(10) Violated in 0 structures by 0.00 A. Peak 6600 from cnoeabs.peaks (0.17, 3.69, 50.49 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 34 + HD3 PRO 30 OK 99 99 100 100 3.1-4.6 6645=99, 6649/2.3=84...(18) Violated in 0 structures by 0.00 A. Peak 6601 from cnoeabs.peaks (0.17, 1.76, 26.76 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 34 + HG3 PRO 30 OK 97 97 100 100 1.9-3.3 6649=89, 2.1/6654=85...(20) QD2 LEU 51 - HG LEU 117 far 0 63 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 6602 from cnoeabs.peaks (0.80, 1.76, 26.76 ppm; 4.68 A): 3 out of 7 assignments used, quality = 1.00: QD1 ILE 22 + HG3 PRO 30 OK 100 100 100 100 3.3-4.3 6439/2.3=91, 6596/2.3=88...(10) QD2 LEU 91 + HG LEU 117 OK 38 58 85 77 5.0-5.7 ~8372=28, 8369/8057=24...(8) HB2 ASN 118 + HG LEU 117 OK 33 49 85 80 3.6-6.3 4.0/600=33, 3.0/8024=27...(7) QD1 LEU 93 - HG LEU 117 far 0 36 0 - 5.7-6.6 QG1 VAL 115 - HG LEU 117 far 0 35 0 - 7.4-8.1 QD1 LEU 111 - HG LEU 117 far 0 69 0 - 8.3-10.2 QG2 VAL 66 - HG2 ARG 71 far 0 28 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 6603 from cnoeabs.peaks (0.18, 2.13, 31.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 34 + HB2 PRO 30 OK 100 100 100 100 1.9-4.0 6647=98, 6649/2.3=82...(19) Violated in 0 structures by 0.00 A. Peak 6604 from cnoeabs.peaks (0.17, 1.95, 31.87 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 34 + HB3 PRO 30 OK 97 97 100 100 1.9-4.3 6648=90, 6649/2.3=81...(18) Violated in 0 structures by 0.00 A. Peak 6605 from cnoeabs.peaks (2.93, 1.61, 26.76 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HE2 LYS 32 - HG2 PRO 30 far 0 100 0 - 6.3-11.5 HE3 LYS 32 - HG2 PRO 30 far 0 100 0 - 6.4-11.0 HB2 ASN 106 - HB3 GLN 42 far 0 27 0 - 8.8-11.7 Violated in 20 structures by 3.03 A. Peak 6606 from cnoeabs.peaks (0.16, 1.61, 26.76 ppm; 5.28 A): 1 out of 5 assignments used, quality = 0.89: QD1 ILE 34 + HG2 PRO 30 OK 89 89 100 100 2.0-3.7 6601/1.8=89, 2.1/8249=86...(20) QG1 VAL 110 - HB3 GLN 42 poor 13 26 50 - 3.5-6.7 QD2 LEU 51 - HB3 GLN 42 far 0 44 0 - 7.2-9.6 QD1 ILE 34 - HB3 GLN 42 far 0 35 0 - 8.9-10.5 QD2 LEU 84 - HB3 GLN 42 far 0 26 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 6607 from cnoeabs.peaks (4.43, 1.61, 26.76 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: HA SER 29 + HG2 PRO 30 OK 100 100 100 100 4.2-4.4 8243=94, 6571/2.3=90...(5) HA THR 121 + HG LEU 126 OK 42 52 95 85 4.4-5.2 3.0/8081=63, 8079/2.1=30...(6) HA LYS 32 - HG2 PRO 30 far 15 99 15 - 4.9-6.7 Violated in 0 structures by 0.00 A. Peak 6608 from cnoeabs.peaks (4.44, 3.77, 50.49 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.98: HA SER 29 + HD2 PRO 30 OK 98 100 100 98 2.0-2.4 6571/1.8=75, 3.8=70...(6) HA LYS 32 - HD2 PRO 30 far 0 96 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 6609 from cnoeabs.peaks (4.43, 3.69, 50.49 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: HA SER 29 + HD3 PRO 30 OK 100 100 100 100 2.1-2.3 6571=100, 6608/1.8=69...(6) HA LYS 32 - HD3 PRO 30 far 0 99 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 6615 from cnoeabs.peaks (1.64, 3.86, 63.00 ppm; 4.32 A): 2 out of 11 assignments used, quality = 1.00: HB3 LYS 32 + HA THR 33 OK 100 100 100 100 4.4-4.7 5528/2.9=73, 6616/3.0=64...(21) HB ILE 34 + HA THR 33 OK 93 97 100 96 4.3-4.8 917/5535=79, 3.2/8184=41...(6) HG2 PRO 30 - HA THR 33 poor 14 76 35 52 4.8-6.2 6606/8184=19...(4) HB ILE 34 - HB2 SER 35 far 4 89 5 - 4.9-7.0 HD3 LYS 32 - HA THR 33 far 0 68 0 - 5.9-7.8 HD2 LYS 32 - HA THR 33 far 0 68 0 - 6.2-8.1 HB3 LYS 32 - HB2 SER 35 far 0 94 0 - 6.8-10.4 HD2 LYS 32 - HB2 SER 35 far 0 60 0 - 7.2-12.9 HD3 LYS 32 - HB2 SER 35 far 0 60 0 - 7.5-12.2 HB3 LEU 41 - HB2 SER 13 far 0 74 0 - 8.3-10.5 HG2 PRO 30 - HB2 SER 35 far 0 67 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 6616 from cnoeabs.peaks (1.63, 3.86, 69.24 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.96: HB3 LYS 32 + HB THR 33 OK 96 99 100 98 3.9-4.3 5528/2579=64...(10) HD3 LYS 32 - HB THR 33 far 8 81 10 - 4.4-7.6 HD2 LYS 32 - HB THR 33 far 4 81 5 - 4.8-7.9 HB ILE 34 - HB THR 33 far 0 90 0 - 5.8-6.6 HG2 PRO 30 - HB THR 33 far 0 87 0 - 7.2-8.6 Violated in 14 structures by 0.09 A. Peak 6617 from cnoeabs.peaks (4.42, 3.86, 69.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: HA LYS 32 + HB THR 33 OK 98 99 100 99 4.5-4.8 129/2579=79, 3.0/6616=61...(10) Violated in 20 structures by 0.46 A. Peak 6618 from cnoeabs.peaks (1.63, 1.05, 21.50 ppm; 4.40 A): 4 out of 7 assignments used, quality = 1.00: HB3 LYS 32 + QG2 THR 33 OK 97 99 100 98 3.1-4.6 6616/2.1=78, 5528/914=64...(8) HB ILE 34 + QG2 THR 33 OK 83 90 100 92 3.9-5.1 917/5537=69, 3.0/2592=33...(6) HD3 LYS 32 + QG2 THR 33 OK 39 81 65 74 4.0-6.0 ~6616=36, 135/914=21...(7) HD2 LYS 32 + QG2 THR 33 OK 23 81 40 73 4.2-6.2 ~6616=36, ~8753=16...(7) HG2 PRO 30 - QG2 THR 33 far 0 87 0 - 6.3-7.7 HD2 LYS 31 - QG2 THR 33 far 0 97 0 - 9.9-11.5 HD3 LYS 31 - QG2 THR 33 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 6619 from cnoeabs.peaks (4.39, 1.05, 21.50 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.67: HA SER 35 + QG2 THR 33 OK 67 95 100 71 3.0-5.0 6656=71 HA MET 11 - QG2 THR 33 far 0 76 0 - 9.5-14.2 Violated in 5 structures by 0.08 A. Peak 6620 from cnoeabs.peaks (8.49, 0.50, 17.36 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: H PHE 40 + QG2 ILE 34 OK 99 99 100 100 3.8-4.2 6736=95, 938/6639=60...(14) H GLU 38 + QG2 ILE 34 OK 72 73 100 98 4.2-4.6 3.6/6673=61, 3.9/6635=45...(10) H LYS 31 - QG2 ILE 34 far 0 100 0 - 6.7-8.0 H SER 13 - QG2 ILE 34 far 0 100 0 - 8.3-9.6 H GLY 2 - QG2 ILE 34 far 0 98 0 - 9.9-25.9 H GLU 28 - QG2 ILE 34 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6621 from cnoeabs.peaks (8.09, 0.50, 17.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.92: H GLY 39 + QG2 ILE 34 OK 92 98 100 94 4.6-5.0 1448/6736=79...(4) H THR 33 - QG2 ILE 34 far 0 93 0 - 5.9-6.7 Violated in 1 structures by 0.00 A. Peak 6622 from cnoeabs.peaks (7.87, 0.50, 17.36 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: H ASP 36 + QG2 ILE 34 OK 100 100 100 100 1.9-4.0 6661=99, 2.9/6625=71...(7) Violated in 0 structures by 0.00 A. Peak 6623 from cnoeabs.peaks (7.20, 0.50, 17.36 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.72: QE PHE 40 + QG2 ILE 34 OK 72 76 95 100 4.5-5.3 2.2/6624=85...(14) QD PHE 107 - QG2 ILE 34 far 0 98 0 - 8.1-9.1 Violated in 20 structures by 0.59 A. Peak 6624 from cnoeabs.peaks (7.12, 0.50, 17.36 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 40 + QG2 ILE 34 OK 100 100 100 100 3.1-3.9 2.5/6639=68, 4671=67...(19) Violated in 4 structures by 0.02 A. Peak 6625 from cnoeabs.peaks (5.09, 0.50, 17.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.97: HA ASP 36 + QG2 ILE 34 OK 97 97 100 100 3.6-4.6 6665=81, 6692/6640=67...(11) Violated in 1 structures by 0.00 A. Peak 6626 from cnoeabs.peaks (4.35, 0.50, 17.36 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.69: HA SER 35 + QG2 ILE 34 OK 53 65 100 80 4.2-4.4 3.6/6661=48, 6657=41...(4) HA PHE 40 + QG2 ILE 34 OK 34 97 35 100 4.7-5.5 3.0/6639=71, 6735=69...(9) HB THR 17 - QG2 ILE 34 far 0 81 0 - 6.7-8.3 HA MET 11 - QG2 ILE 34 far 0 89 0 - 9.1-12.7 Violated in 9 structures by 0.02 A. Peak 6627 from cnoeabs.peaks (8.27, 3.90, 60.00 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 6628 from cnoeabs.peaks (8.48, 0.18, 12.09 ppm; 4.92 A): 2 out of 5 assignments used, quality = 1.00: H PHE 40 + QD1 ILE 34 OK 100 100 100 100 5.0-5.8 6736/2607=84...(10) H LYS 31 + QD1 ILE 34 OK 49 97 55 92 4.1-6.5 3.9/6603=59, 3.9/6648=56...(4) H GLU 28 - QD1 ILE 34 far 0 95 0 - 7.9-9.2 H SER 13 - QD1 ILE 34 far 0 92 0 - 9.0-11.4 H GLY 2 - QD1 ILE 34 far 0 100 0 - 9.2-25.0 Violated in 7 structures by 0.08 A. Peak 6629 from cnoeabs.peaks (7.29, 0.18, 12.09 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.90: HZ PHE 40 + QD1 ILE 34 OK 90 100 90 100 4.0-5.5 2.2/6630=80...(12) Violated in 15 structures by 0.38 A. Peak 6630 from cnoeabs.peaks (7.20, 0.18, 12.09 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.76: QE PHE 40 + QD1 ILE 34 OK 76 76 100 100 3.1-4.6 2.2/6631=67, 2.2/6629=63...(19) QD PHE 107 - QD1 ILE 34 far 0 98 0 - 8.9-10.5 Violated in 1 structures by 0.02 A. Peak 6631 from cnoeabs.peaks (7.11, 0.18, 12.09 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 40 + QD1 ILE 34 OK 96 96 100 100 2.2-3.9 4672=85, 2.2/6630=76...(20) Violated in 0 structures by 0.00 A. Peak 6632 from cnoeabs.peaks (7.13, 1.06, 26.43 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.88: QD PHE 40 + HG13 ILE 34 OK 88 97 90 100 5.1-6.2 4672/2.1=91...(15) Violated in 19 structures by 0.43 A. Peak 6633 from cnoeabs.peaks (7.14, 0.55, 26.43 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 40 + HG12 ILE 34 OK 90 90 100 100 4.1-5.3 4672/2.1=83, 6632/1.8=80...(16) Violated in 1 structures by 0.00 A. Peak 6634 from cnoeabs.peaks (1.20, 0.50, 17.36 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 18 + QG2 ILE 34 OK 100 100 100 100 2.9-4.1 2.1/8251=69, 8395=66...(15) HG2 LYS 32 - QG2 ILE 34 far 0 96 0 - 5.8-9.1 HB3 LEU 111 - QG2 ILE 34 far 0 97 0 - 9.9-11.0 Violated in 3 structures by 0.02 A. Peak 6635 from cnoeabs.peaks (1.77, 0.50, 17.36 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.90: HB2 PRO 37 + QG2 ILE 34 OK 90 90 100 100 2.0-3.7 2.3/6673=84, 2.3/6636=70...(15) HG3 PRO 30 - QG2 ILE 34 poor 20 99 20 - 4.6-5.8 HB2 LYS 32 - QG2 ILE 34 far 0 90 0 - 5.5-8.3 HG2 GLN 42 - QG2 ILE 34 far 0 97 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 6636 from cnoeabs.peaks (2.05, 0.50, 17.36 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 37 + QG2 ILE 34 OK 100 100 100 100 3.2-3.7 2.3/6640=71, 2.3/6635=66...(11) HB3 GLU 38 - QG2 ILE 34 far 0 99 0 - 6.0-7.3 HB3 GLN 16 - QG2 ILE 34 far 0 63 0 - 9.2-10.9 HB2 GLN 16 - QG2 ILE 34 far 0 65 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6637 from cnoeabs.peaks (2.20, 0.50, 17.36 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 37 + QG2 ILE 34 OK 100 100 100 100 3.9-4.3 1.8/6636=62, 2.3/6640=60...(12) HB3 PRO 37 + QG2 ILE 34 OK 97 97 100 100 2.0-3.7 2.3/6673=72, 1.8/6635=60...(14) HG2 GLU 28 - QG2 ILE 34 far 0 71 0 - 8.3-12.0 HG3 GLU 28 - QG2 ILE 34 far 0 65 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 6638 from cnoeabs.peaks (2.90, 0.50, 17.36 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 40 + QG2 ILE 34 OK 100 100 100 100 2.7-3.6 1.8/6639=75, 6742=68...(15) HE2 LYS 32 - QG2 ILE 34 far 0 78 0 - 5.7-10.6 HE3 LYS 32 - QG2 ILE 34 far 0 76 0 - 5.9-10.7 HB3 ASN 12 - QG2 ILE 34 far 0 90 0 - 6.4-8.1 Violated in 1 structures by 0.00 A. Peak 6639 from cnoeabs.peaks (3.35, 0.50, 17.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 40 + QG2 ILE 34 OK 100 100 100 100 2.7-3.9 1.8/6638=70, 6740=60...(14) Violated in 3 structures by 0.04 A. Peak 6640 from cnoeabs.peaks (3.43, 0.50, 17.36 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 37 + QG2 ILE 34 OK 100 100 100 100 2.2-2.9 1.8/6641=65, 6687=64...(12) HB2 SER 44 - QG2 ILE 34 far 0 68 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 6641 from cnoeabs.peaks (4.02, 0.50, 17.36 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.85: HD3 PRO 37 + QG2 ILE 34 OK 85 85 100 100 3.5-4.1 1.8/6640=84, 2.3/6636=73...(13) HA ALA 14 - QG2 ILE 34 far 0 100 0 - 6.7-7.7 HA GLN 16 - QG2 ILE 34 far 0 99 0 - 7.9-9.4 Violated in 1 structures by 0.00 A. Peak 6642 from cnoeabs.peaks (4.13, 0.50, 17.36 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.90: HA PRO 37 + QG2 ILE 34 OK 90 90 100 100 1.9-2.2 6673=90, 2.3/6635=45...(17) Violated in 0 structures by 0.00 A. Peak 6643 from cnoeabs.peaks (4.14, 0.18, 12.09 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 37 + QD1 ILE 34 OK 100 100 100 100 3.1-4.2 6674=98, 6673/2607=92...(14) HA GLU 28 - QD1 ILE 34 far 0 93 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 6644 from cnoeabs.peaks (3.78, 0.18, 12.09 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.89: HD2 PRO 30 + QD1 ILE 34 OK 89 89 100 100 3.2-5.0 2.3/6649=80, 1.8/6645=75...(18) HB2 SER 29 - QD1 ILE 34 far 3 57 5 - 5.0-7.5 HB3 SER 35 - QD1 ILE 34 far 0 71 0 - 6.5-8.1 HA GLU 38 - QD1 ILE 34 far 0 71 0 - 6.7-7.9 HA3 GLY 39 - QD1 ILE 34 far 0 71 0 - 7.2-8.8 HB3 SER 13 - QD1 ILE 34 far 0 85 0 - 9.8-12.8 Violated in 3 structures by 0.02 A. Peak 6645 from cnoeabs.peaks (3.69, 0.18, 12.09 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 30 + QD1 ILE 34 OK 100 100 100 100 3.1-4.6 6600=97, 2.3/6649=84...(18) HB2 TRP 20 - QD1 ILE 34 far 0 89 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 6646 from cnoeabs.peaks (2.90, 0.18, 12.09 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 40 + QD1 ILE 34 OK 100 100 100 100 3.3-4.4 6638/2607=86...(16) HE2 LYS 32 - QD1 ILE 34 far 0 78 0 - 6.4-10.7 HE3 LYS 32 - QD1 ILE 34 far 0 76 0 - 6.7-10.3 HB3 ASN 12 - QD1 ILE 34 far 0 90 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 6647 from cnoeabs.peaks (2.14, 0.18, 12.09 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 30 + QD1 ILE 34 OK 100 100 100 100 1.9-4.0 6603=100, 2.3/6649=82...(19) HB3 GLU 15 - QD1 ILE 34 lone 1 100 50 1 5.0-7.5 Violated in 0 structures by 0.00 A. Peak 6648 from cnoeabs.peaks (1.94, 0.18, 12.09 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.99: HB3 PRO 30 + QD1 ILE 34 OK 99 99 100 100 1.9-4.3 6604=96, 2.3/6649=86...(18) HB2 LEU 21 - QD1 ILE 34 far 0 92 0 - 6.5-9.1 HB2 GLU 38 - QD1 ILE 34 far 0 100 0 - 7.7-8.6 HB3 MET 11 - QD1 ILE 34 far 0 71 0 - 7.8-14.8 Violated in 0 structures by 0.00 A. Peak 6649 from cnoeabs.peaks (1.75, 0.18, 12.09 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.92: HG3 PRO 30 + QD1 ILE 34 OK 92 92 100 100 1.9-3.3 8247/2.1=65, 6601=65...(20) HB2 LYS 31 - QD1 ILE 34 far 0 73 0 - 6.1-8.5 HG2 GLN 42 - QD1 ILE 34 far 0 97 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 6650 from cnoeabs.peaks (1.20, 0.18, 12.09 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 18 + QD1 ILE 34 OK 99 99 100 100 2.0-4.0 2.1/6651=83, 8396=76...(13) HG2 LYS 32 - QD1 ILE 34 far 0 87 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 6651 from cnoeabs.peaks (0.98, 0.18, 12.09 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 18 + QD1 ILE 34 OK 98 99 100 99 1.9-3.3 6364=55, 2.1/6650=54...(13) HB3 LEU 27 - QD1 ILE 34 far 0 63 0 - 7.9-9.2 QD1 LEU 101 - QD1 ILE 34 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 6652 from cnoeabs.peaks (0.79, 0.18, 12.09 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 22 + QD1 ILE 34 OK 99 99 100 100 3.5-4.9 6444=82, 8420/6651=69...(9) QD1 LEU 111 - QD1 ILE 34 far 0 100 0 - 6.7-8.5 Violated in 13 structures by 0.23 A. Peak 6653 from cnoeabs.peaks (1.77, 0.55, 26.43 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 30 + HG12 ILE 34 OK 100 100 100 100 3.2-5.1 6654/1.8=84, 8246=70...(19) HB2 PRO 37 + HG12 ILE 34 OK 24 81 30 100 4.7-7.0 6635/2605=75, ~6674=48...(15) HB2 LYS 32 - HG12 ILE 34 lone 3 81 40 10 4.1-7.5 8753/6293=9 Violated in 2 structures by 0.03 A. Peak 6654 from cnoeabs.peaks (1.77, 1.06, 26.43 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 30 + HG13 ILE 34 OK 100 100 100 100 3.5-4.5 6601/2.1=62, 1.8/8249=60...(18) HB2 PRO 37 - HG13 ILE 34 poor 16 81 20 - 4.4-7.4 HB2 LYS 32 - HG13 ILE 34 far 12 81 15 - 3.0-7.7 Violated in 3 structures by 0.02 A. Peak 6655 from cnoeabs.peaks (3.42, 4.38, 58.91 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.45: HD2 PRO 37 + HA SER 35 OK 45 97 100 47 3.6-4.4 6640/6657=47 Violated in 0 structures by 0.00 A. Peak 6656 from cnoeabs.peaks (1.03, 4.38, 58.91 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.58: QG2 THR 33 + HA SER 35 OK 58 78 100 74 3.0-5.0 6619=74 Violated in 4 structures by 0.06 A. Peak 6657 from cnoeabs.peaks (0.49, 4.38, 58.91 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.86: QG2 ILE 34 + HA SER 35 OK 86 98 100 88 4.2-4.4 6622/3.6=58...(3) Violated in 0 structures by 0.00 A. Peak 6659 from cnoeabs.peaks (8.49, 5.10, 50.31 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.92: H GLU 38 + HA ASP 36 OK 73 73 100 100 3.1-3.7 6705=73, 151/6693=60...(9) H PHE 40 + HA ASP 36 OK 69 99 75 93 5.5-6.5 6736/6625=64...(6) H GLY 2 - HA ASP 36 far 0 98 0 - 7.3-32.0 H SER 13 - HA ASP 36 far 0 100 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 6660 from cnoeabs.peaks (8.51, 2.84, 40.61 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.97: H GLU 38 + HB2 ASP 36 OK 93 95 100 99 4.1-5.6 6705/3.0=73, 8491/1.8=63...(6) H PHE 40 + HB2 ASP 36 OK 57 85 90 75 4.5-6.6 6736/6666=48...(4) H GLY 2 - HB2 ASP 36 far 0 83 0 - 8.4-34.5 H SER 13 - HB2 ASP 36 far 0 99 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 6662 from cnoeabs.peaks (2.20, 5.10, 50.31 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 37 + HA ASP 36 OK 100 100 100 100 4.1-4.3 2.3/6693=91, 2.3/6692=91...(8) HB3 PRO 37 + HA ASP 36 OK 34 97 35 100 5.1-5.6 3.0/6693=81, 3.0/6692=80...(7) Violated in 0 structures by 0.00 A. Peak 6663 from cnoeabs.peaks (3.43, 5.10, 50.31 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 37 + HA ASP 36 OK 100 100 100 100 2.7-3.0 6692=100, 1.8/6693=81...(7) Violated in 0 structures by 0.00 A. Peak 6664 from cnoeabs.peaks (4.06, 5.10, 50.31 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 37 + HA ASP 36 OK 93 93 100 100 2.0-2.1 6693=93, 1.8/6692=73...(7) Violated in 0 structures by 0.00 A. Peak 6665 from cnoeabs.peaks (0.49, 5.10, 50.31 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HA ASP 36 OK 100 100 100 100 3.6-4.6 6625=96, 6640/6692=79...(11) Violated in 0 structures by 0.00 A. Peak 6666 from cnoeabs.peaks (0.49, 2.84, 40.61 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 34 + HB2 ASP 36 OK 99 100 100 100 3.4-4.8 6625/3.0=80, 6640/4.8=67...(7) Violated in 0 structures by 0.00 A. Peak 6667 from cnoeabs.peaks (3.43, 2.84, 40.61 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 37 + HB2 ASP 36 OK 100 100 100 100 4.9-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 6668 from cnoeabs.peaks (4.05, 2.84, 40.61 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 37 + HB2 ASP 36 OK 99 99 100 100 4.3-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 6669 from cnoeabs.peaks (3.43, 2.55, 40.61 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 37 + HB3 ASP 36 OK 100 100 100 100 4.9-5.0 4.8=100 Violated in 18 structures by 0.07 A. Peak 6670 from cnoeabs.peaks (4.06, 2.55, 40.61 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 37 + HB3 ASP 36 OK 93 93 100 100 4.1-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 6671 from cnoeabs.peaks (1.45, 4.14, 65.35 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 14 + HA PRO 37 OK 92 92 100 100 4.0-4.7 6678/2.3=97, 6680/2.3=91...(14) Violated in 0 structures by 0.00 A. Peak 6672 from cnoeabs.peaks (1.20, 4.14, 65.35 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 18 + HA PRO 37 OK 98 98 100 100 3.2-4.0 8392=98, 6677/2.3=77...(17) HG2 LYS 32 - HA PRO 37 far 0 85 0 - 9.2-13.2 HB3 LEU 111 - HA PRO 37 far 0 89 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6673 from cnoeabs.peaks (0.49, 4.14, 65.35 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HA PRO 37 OK 100 100 100 100 1.9-2.2 6642=86, 6635/2.3=44...(17) Violated in 0 structures by 0.00 A. Peak 6674 from cnoeabs.peaks (0.17, 4.14, 65.35 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 34 + HA PRO 37 OK 98 98 100 100 3.1-4.2 6643=89, 3.0/6673=89...(14) Violated in 0 structures by 0.00 A. Peak 6675 from cnoeabs.peaks (3.83, 4.14, 65.35 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.75: HA3 GLY 39 + HA PRO 37 OK 56 78 75 95 5.2-6.3 3.6/1581=75, 2.9/5996=62 HA GLU 15 + HA PRO 37 OK 44 81 55 100 5.2-6.2 6676/2.3=73, 6703/2.3=57...(8) HB2 SER 35 - HA PRO 37 far 0 63 0 - 7.1-8.7 HA THR 19 - HA PRO 37 far 0 93 0 - 9.5-10.7 Violated in 16 structures by 0.15 A. Peak 6676 from cnoeabs.peaks (3.84, 1.79, 31.19 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 15 + HB2 PRO 37 OK 99 99 100 100 3.1-4.2 8188=99, 6703/1.8=73...(14) HA THR 33 - HB2 PRO 37 far 0 89 0 - 7.1-10.0 HB2 SER 13 - HB2 PRO 37 far 0 65 0 - 7.8-10.0 HB2 SER 35 - HB2 PRO 37 far 0 95 0 - 8.0-10.0 HA THR 19 - HB2 PRO 37 far 0 100 0 - 8.3-9.5 HB THR 33 - HB2 PRO 37 far 0 87 0 - 9.1-12.0 Violated in 1 structures by 0.00 A. Peak 6677 from cnoeabs.peaks (1.20, 1.79, 31.19 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 18 + HB2 PRO 37 OK 100 100 100 100 1.9-2.9 8392/2.3=65, 8257/1.8=56...(16) HB3 LEU 111 - HB2 PRO 37 far 0 97 0 - 7.6-10.2 HB3 LEU 24 - HB2 PRO 60 far 0 49 0 - 9.3-11.5 HG2 LYS 32 - HB2 PRO 37 far 0 95 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 6678 from cnoeabs.peaks (1.45, 1.79, 31.19 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 14 + HB2 PRO 37 OK 92 92 100 100 1.9-3.5 6307=82, 6680/1.8=61...(19) HG3 ARG 57 - HB2 PRO 60 far 0 48 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 6679 from cnoeabs.peaks (0.49, 1.79, 31.19 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HB2 PRO 37 OK 97 97 100 100 2.0-3.7 6673/2.3=96, 6635=88...(16) Violated in 0 structures by 0.00 A. Peak 6680 from cnoeabs.peaks (1.46, 2.21, 31.19 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.98: QB ALA 14 + HB3 PRO 37 OK 98 98 100 100 1.9-4.3 6678/1.8=83, 6682/2.3=64...(18) HG3 ARG 57 - HB VAL 26 poor 15 76 20 - 4.7-6.6 HG LEU 24 - HB VAL 26 far 0 81 0 - 7.1-7.7 HB3 LEU 45 - HB VAL 49 far 0 48 0 - 7.8-9.3 HB3 LEU 45 - HB VAL 26 far 0 81 0 - 8.9-10.5 HB3 GLU 75 - HB VAL 49 far 0 48 0 - 9.2-10.4 HD2 LYS 46 - HB VAL 49 far 0 49 0 - 9.5-12.6 HD2 LYS 65 - HB VAL 49 far 0 43 0 - 9.6-13.4 HD3 LYS 65 - HB VAL 49 far 0 43 0 - 9.8-13.2 Violated in 4 structures by 0.05 A. Peak 6681 from cnoeabs.peaks (0.49, 2.21, 31.19 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HB3 PRO 37 OK 97 97 100 100 2.0-3.7 6673/2.3=91, 6635/1.8=84...(14) Violated in 0 structures by 0.00 A. Peak 6682 from cnoeabs.peaks (1.45, 2.20, 27.36 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 14 + HG2 PRO 37 OK 92 92 100 100 1.9-2.4 6678/2.3=79, 6680/2.3=70...(18) Violated in 0 structures by 0.00 A. Peak 6683 from cnoeabs.peaks (1.20, 2.20, 27.36 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HG2 PRO 37 OK 100 100 100 100 2.7-4.6 6677/2.3=93, 8392/3.8=72...(14) HB3 LEU 111 - HG2 PRO 37 far 0 97 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 6684 from cnoeabs.peaks (0.49, 2.20, 27.36 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HG2 PRO 37 OK 100 100 100 100 3.9-4.3 6636/1.8=93, 6640/2.3=90...(12) Violated in 0 structures by 0.00 A. Peak 6685 from cnoeabs.peaks (1.46, 2.05, 27.36 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 14 + HG3 PRO 37 OK 98 98 100 100 2.7-3.6 6678/2.3=85, 6682/1.8=83...(14) HG3 ARG 57 - HG3 PRO 60 far 0 82 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 6686 from cnoeabs.peaks (0.49, 2.05, 27.36 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HG3 PRO 37 OK 97 97 100 100 3.2-3.7 6636=97, 6640/2.3=84...(11) Violated in 0 structures by 0.00 A. Peak 6687 from cnoeabs.peaks (0.49, 3.43, 50.16 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HD2 PRO 37 OK 97 97 100 100 2.2-2.9 6640=97, 6641/1.8=80...(13) Violated in 0 structures by 0.00 A. Peak 6689 from cnoeabs.peaks (5.10, 2.05, 27.36 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 36 + HG3 PRO 37 OK 99 99 100 100 4.5-4.7 6693/2.3=95, 6692/2.3=94...(6) Violated in 17 structures by 0.05 A. Peak 6690 from cnoeabs.peaks (3.85, 2.20, 27.36 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 15 + HG2 PRO 37 OK 100 100 100 100 2.7-4.9 8188/2.3=87, 6703/2.3=84...(12) HB2 SER 13 - HG2 PRO 37 far 0 90 0 - 6.7-8.4 HB2 SER 35 - HG2 PRO 37 far 0 100 0 - 8.0-9.1 HA THR 33 - HG2 PRO 37 far 0 99 0 - 8.9-10.6 HA THR 19 - HG2 PRO 37 far 0 96 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 6691 from cnoeabs.peaks (5.10, 2.20, 27.36 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 36 + HG2 PRO 37 OK 100 100 100 100 4.1-4.3 6692/2.3=96, 6693/2.3=95...(9) Violated in 0 structures by 0.00 A. Peak 6692 from cnoeabs.peaks (5.10, 3.43, 50.16 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.98: HA ASP 36 + HD2 PRO 37 OK 98 100 100 98 2.7-3.0 6663=77, 6693/1.8=70...(7) Violated in 0 structures by 0.00 A. Peak 6693 from cnoeabs.peaks (5.10, 4.04, 50.16 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: HA ASP 36 + HD3 PRO 37 OK 98 99 100 99 2.0-2.1 6664=82, 6692/1.8=67...(7) Violated in 0 structures by 0.00 A. Peak 6694 from cnoeabs.peaks (2.55, 4.04, 50.16 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 36 + HD3 PRO 37 OK 100 100 100 100 4.1-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 6695 from cnoeabs.peaks (2.84, 4.04, 50.16 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 36 + HD3 PRO 37 OK 100 100 100 100 4.3-4.9 4.8=100 HB3 PHE 107 - HD3 PRO 37 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 6696 from cnoeabs.peaks (0.49, 4.04, 50.16 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HD3 PRO 37 OK 97 97 100 100 3.5-4.1 6640/1.8=91, 6641=83...(13) Violated in 0 structures by 0.00 A. Peak 6697 from cnoeabs.peaks (2.55, 3.43, 50.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 36 + HD2 PRO 37 OK 100 100 100 100 4.9-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 6698 from cnoeabs.peaks (2.86, 3.43, 50.16 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 36 + HD2 PRO 37 OK 85 85 100 100 4.9-5.0 4.8=100 HB3 ASN 12 - HD2 PRO 37 lone 1 73 70 1 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 6699 from cnoeabs.peaks (7.10, 4.14, 65.35 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 40 + HA PRO 37 OK 85 85 100 100 3.1-4.5 2.5/5998=84, 2.5/6000=82...(12) Violated in 1 structures by 0.00 A. Peak 6700 from cnoeabs.peaks (8.77, 2.20, 27.36 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: H GLU 15 + HG2 PRO 37 OK 100 100 100 100 2.8-4.1 8666/2.3=82, 6701/1.8=82...(12) Violated in 0 structures by 0.00 A. Peak 6701 from cnoeabs.peaks (8.76, 2.05, 27.36 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: H GLU 15 + HG3 PRO 37 OK 99 99 100 100 2.8-3.8 8666/2.3=79, 6700/1.8=77...(9) Violated in 0 structures by 0.00 A. Peak 6702 from cnoeabs.peaks (8.76, 1.79, 31.19 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.99: H GLU 15 + HB2 PRO 37 OK 99 99 100 100 4.1-5.3 8666=98, 3.0/8188=86...(13) Violated in 1 structures by 0.01 A. Peak 6703 from cnoeabs.peaks (3.85, 2.21, 31.19 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 15 + HB3 PRO 37 OK 100 100 100 100 2.9-4.2 8188/1.8=80, 6690/2.3=56...(13) HA THR 33 - HB3 PRO 37 far 0 96 0 - 7.0-10.1 HB2 SER 35 - HB3 PRO 37 far 0 99 0 - 7.7-10.0 HB2 SER 13 - HB3 PRO 37 far 0 78 0 - 7.9-10.8 HA THR 19 - HB3 PRO 37 far 0 99 0 - 8.0-9.7 HB THR 33 - HB3 PRO 37 far 0 95 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 6706 from cnoeabs.peaks (4.04, 3.76, 61.13 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 37 + HA GLU 38 OK 99 99 100 100 5.1-5.4 151/3.0=76, ~5541=51...(17) HA ALA 14 + HA GLU 38 OK 84 93 90 100 4.5-5.9 2.1/6707=98, ~6704=51...(15) HA PHE 107 - HA GLU 38 far 0 60 0 - 6.6-8.3 HA SER 112 - HA GLU 38 far 0 76 0 - 9.8-10.8 Violated in 7 structures by 0.02 A. Peak 6707 from cnoeabs.peaks (1.45, 3.76, 61.13 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 14 + HA GLU 38 OK 91 92 100 99 2.1-3.3 6311=57, 6704/3.0=42...(19) HB3 LEU 45 - HA GLU 38 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 6708 from cnoeabs.peaks (0.91, 3.76, 61.13 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 41 + HA GLU 38 OK 76 81 95 99 2.1-5.8 3.1/6005=63, 3.1/6007=54...(14) QD2 LEU 41 + HA GLU 38 OK 27 78 35 99 4.0-5.4 3.1/6005=63, 3.1/6007=54...(13) HB2 GLN 42 - HA GLU 38 far 15 99 15 - 4.6-7.3 QG2 VAL 115 - HA GLU 38 far 0 95 0 - 7.2-7.9 QD2 LEU 27 - HA GLU 38 far 0 96 0 - 7.8-9.0 QD1 LEU 27 - HA GLU 38 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 6709 from cnoeabs.peaks (0.75, 3.76, 61.13 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.80: QD2 LEU 111 + HA GLU 38 OK 80 81 100 100 3.2-4.3 2.1/7900=50...(15) HG LEU 111 - HA GLU 38 far 0 100 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 6710 from cnoeabs.peaks (1.80, 3.76, 61.13 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.85: HB2 PRO 37 + HA GLU 38 OK 62 89 70 100 4.0-5.6 6678/6707=65, 146/3.0=65...(18) HG LEU 41 + HA GLU 38 OK 60 60 100 100 2.5-4.7 3.0/6005=78, 3.0/6007=69...(11) Violated in 0 structures by 0.00 A. Peak 6711 from cnoeabs.peaks (1.46, 2.24, 37.59 ppm; 3.18 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 14 + HG3 GLU 38 OK 91 98 100 93 2.0-3.9 6707/4.0=33, 6308/3.0=33...(17) QB ALA 14 + HG2 GLU 38 OK 88 98 95 95 2.1-4.3 6707/4.0=33, 6308/3.0=33...(18) HB3 LEU 45 - HG2 GLU 38 far 0 99 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 6712 from cnoeabs.peaks (0.92, 2.24, 37.59 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.91: QD1 LEU 41 + HG2 GLU 38 OK 77 97 90 88 3.5-7.1 6708/4.0=38...(8) QD1 LEU 41 + HG3 GLU 38 OK 60 97 75 83 4.3-8.1 6708/4.0=38...(7) HB2 GLN 42 - HG2 GLU 38 far 0 100 0 - 5.4-9.1 HB2 GLN 42 - HG3 GLU 38 far 0 100 0 - 6.5-10.2 QG2 VAL 115 - HG2 GLU 38 far 0 100 0 - 6.6-7.8 QG2 VAL 115 - HG3 GLU 38 far 0 100 0 - 6.7-8.9 QD2 LEU 27 - HG2 GLU 38 far 0 100 0 - 9.3-10.5 QD2 LEU 27 - HG3 GLU 38 far 0 100 0 - 9.3-11.2 Violated in 2 structures by 0.12 A. Peak 6713 from cnoeabs.peaks (0.79, 2.24, 37.59 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 111 + HG2 GLU 38 OK 89 100 90 100 2.6-4.8 7908=56, 4809/4800=50...(17) QD1 LEU 111 + HG3 GLU 38 OK 64 100 65 99 2.9-6.0 7910/3.0=45, 7908/1.8=44...(16) Violated in 4 structures by 0.10 A. Peak 6714 from cnoeabs.peaks (0.73, 2.24, 37.59 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 111 + HG2 GLU 38 OK 99 100 100 99 2.0-3.5 7892/4800=49...(18) QD2 LEU 111 + HG3 GLU 38 OK 93 100 95 98 2.1-5.0 7912/3.0=37, 7913/3.0=35...(17) HG LEU 111 - HG2 GLU 38 poor 17 83 20 - 4.7-6.6 HG LEU 111 - HG3 GLU 38 far 4 83 5 - 4.8-8.3 QD1 LEU 114 - HG3 GLU 38 far 0 99 0 - 6.2-8.8 QD1 LEU 114 - HG2 GLU 38 far 0 99 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 6715 from cnoeabs.peaks (0.96, 1.94, 29.14 ppm; 4.93 A): 2 out of 12 assignments used, quality = 0.49: QD1 LEU 41 + HB2 GLU 38 OK 29 73 40 98 4.6-8.1 8264/6308=46, ~6005=43...(12) QD1 ILE 63 + HB3 ARG 85 OK 28 90 55 58 5.1-7.4 7507/4.7=36...(5) QD1 ILE 63 - HB2 ARG 85 poor 15 90 30 55 4.9-7.4 7507/4.7=36...(5) QG2 THR 95 - HB3 ARG 85 far 4 83 5 - 5.8-6.5 QG2 THR 95 - HB2 ARG 85 lone 2 83 45 6 5.3-6.4 7507/4.7=5 QD1 LEU 55 - HB3 ARG 85 far 0 78 0 - 7.1-9.2 QD1 LEU 55 - HB2 ARG 85 far 0 78 0 - 7.1-9.7 HG3 LYS 65 - HB3 ARG 85 far 0 69 0 - 7.7-14.4 HG2 LYS 65 - HB3 ARG 85 far 0 69 0 - 8.2-15.0 QG1 VAL 18 - HB2 GLU 38 far 0 60 0 - 8.5-9.7 HG3 LYS 65 - HB2 ARG 85 far 0 69 0 - 8.9-15.6 HG2 LYS 65 - HB2 ARG 85 far 0 69 0 - 9.1-15.5 Violated in 14 structures by 0.24 A. Peak 6716 from cnoeabs.peaks (4.02, 2.24, 37.59 ppm; 4.77 A): 4 out of 9 assignments used, quality = 0.97: HA ALA 14 + HG2 GLU 38 OK 80 100 80 99 4.6-7.0 2.1/6711=49, 6302=48...(15) HD3 PRO 37 + HG3 GLU 38 OK 54 83 95 68 3.2-6.0 151/5.0=42, 6706/4.0=27...(4) HD3 PRO 37 + HG2 GLU 38 OK 51 83 90 69 4.3-6.9 151/5.0=42, 6706/4.0=27...(4) HA ALA 14 + HG3 GLU 38 OK 35 100 35 99 4.6-7.1 2.1/6711=50, ~6308=48...(15) HA PHE 107 - HG2 GLU 38 far 0 89 0 - 6.0-8.0 HA PHE 107 - HG3 GLU 38 far 0 89 0 - 7.0-9.7 HA LYS 109 - HG2 GLU 38 far 0 60 0 - 9.4-11.2 HA LYS 109 - HG3 GLU 38 far 0 60 0 - 9.6-12.9 HA GLN 16 - HG3 GLU 38 far 0 98 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 6717 from cnoeabs.peaks (7.19, 2.24, 37.59 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 107 + HG2 GLU 38 OK 100 100 100 100 2.2-3.7 4800=100, 4802/3.0=55...(16) QD PHE 107 + HG3 GLU 38 OK 45 100 45 100 3.0-5.4 4800/1.8=85, 4802/3.0=55...(15) Violated in 0 structures by 0.00 A. Peak 6718 from cnoeabs.peaks (6.99, 2.24, 37.59 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 107 + HG2 GLU 38 OK 100 100 100 100 2.2-3.4 2.2/4800=72, 4787=51...(18) QE PHE 107 + HG3 GLU 38 OK 100 100 100 100 2.2-4.7 ~4800=47, 4782/4.0=44...(19) HD22 ASN 108 - HG2 GLU 38 far 0 89 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 6719 from cnoeabs.peaks (6.76, 2.24, 37.59 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.91: HZ PHE 107 + HG2 GLU 38 OK 91 97 95 100 4.3-5.6 3.8/4800=69, 6722/4.0=50...(13) HZ PHE 107 - HG3 GLU 38 poor 19 97 20 - 4.3-6.6 H VAL 110 - HG2 GLU 38 far 0 73 0 - 7.2-9.2 H VAL 110 - HG3 GLU 38 far 0 73 0 - 7.7-10.8 HE21 GLN 42 - HG2 GLU 38 far 0 100 0 - 8.0-11.7 HE21 GLN 42 - HG3 GLU 38 far 0 100 0 - 8.7-12.4 Violated in 14 structures by 0.23 A. Peak 6720 from cnoeabs.peaks (7.19, 3.76, 61.13 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + HA GLU 38 OK 100 100 100 100 3.2-4.7 2.2/6721=89, 4802/3.0=78...(16) Violated in 0 structures by 0.00 A. Peak 6721 from cnoeabs.peaks (6.98, 3.76, 61.13 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + HA GLU 38 OK 100 100 100 100 2.0-3.0 4782=94, 2.2/6722=55...(23) HD22 ASN 12 - HA GLU 38 far 3 65 5 - 4.9-10.2 Violated in 0 structures by 0.00 A. Peak 6722 from cnoeabs.peaks (6.76, 3.76, 61.13 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.99: HZ PHE 107 + HA GLU 38 OK 99 99 100 100 2.8-4.0 2.2/4782=88...(17) HE21 GLN 42 - HA GLU 38 far 0 100 0 - 6.3-10.1 H VAL 110 - HA GLU 38 far 0 60 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 6724 from cnoeabs.peaks (7.19, 1.94, 29.14 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 107 + HB2 GLU 38 OK 100 100 100 100 4.3-5.6 4802=97, 4800/3.0=89...(17) HE ARG 81 - HB3 ARG 85 poor 20 99 20 - 5.4-9.0 HE ARG 81 - HB2 ARG 85 lone 1 99 55 1 4.5-8.5 H LYS 65 - HB2 ARG 85 far 0 58 0 - 7.4-11.2 H LYS 65 - HB3 ARG 85 far 0 58 0 - 7.6-10.7 Violated in 5 structures by 0.06 A. Peak 6725 from cnoeabs.peaks (6.99, 1.94, 29.14 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 107 + HB2 GLU 38 OK 100 100 100 100 4.1-5.3 2.2/4802=84, 4782/3.0=84...(18) Violated in 4 structures by 0.03 A. Peak 6726 from cnoeabs.peaks (6.98, 2.06, 29.14 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 107 + HB3 GLU 38 OK 99 99 100 100 2.5-4.6 4782/3.0=90, 6725/1.8=82...(17) HD22 ASN 12 - HB3 GLU 38 lone 6 78 40 18 4.5-10.3 6286/3.0=7, 6316/6309=5...(4) HD22 ASN 108 - HB3 GLU 38 far 0 99 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 6727 from cnoeabs.peaks (7.20, 2.06, 29.14 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + HB3 GLU 38 OK 99 99 100 100 2.6-5.0 4802/1.8=97, 4800/3.0=92...(18) H LYS 65 - HB2 GLU 56 far 0 32 0 - 9.2-10.7 QE PHE 40 - HB3 GLU 38 far 0 73 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 6728 from cnoeabs.peaks (7.09, 3.81, 47.07 ppm; 4.64 A): 2 out of 6 assignments used, quality = 0.81: H LEU 93 + HA2 GLY 88 OK 57 59 100 97 2.7-3.2 7549/3.0=58, 7593=51...(9) H LEU 93 + HA3 GLY 88 OK 55 57 100 96 4.4-4.9 7549/3.0=58, 7593/1.8=49...(8) HE ARG 92 - HA2 GLY 88 far 0 46 0 - 5.9-7.8 HE ARG 92 - HA3 GLY 88 far 0 45 0 - 6.2-8.3 QD PHE 83 - HA3 GLY 88 far 0 35 0 - 7.6-8.6 QD PHE 83 - HA2 GLY 88 far 0 36 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 6732 from cnoeabs.peaks (2.25, 3.81, 47.07 ppm; 5.12 A): 2 out of 10 assignments used, quality = 0.74: HB2 CYS 87 + HA2 GLY 88 OK 50 50 100 100 4.0-4.9 431/3.0=83, ~432=68...(9) HB2 CYS 87 + HA3 GLY 88 OK 48 49 100 100 4.7-5.6 431/3.0=83, ~432=68...(7) HG2 GLU 38 - HA3 GLY 39 far 9 92 10 - 5.0-7.1 HG3 GLU 38 - HA3 GLY 39 far 5 93 5 - 6.0-6.7 HG2 GLU 94 - HA3 GLY 88 far 0 46 0 - 7.7-10.0 HG3 GLU 94 - HA2 GLY 88 far 0 50 0 - 7.8-8.5 HG3 GLU 94 - HA3 GLY 88 far 0 49 0 - 7.9-8.9 HG2 GLU 94 - HA2 GLY 88 far 0 48 0 - 7.9-9.5 HB3 LEU 117 - HA2 GLY 88 far 0 39 0 - 9.8-10.9 HG3 GLU 15 - HA3 GLY 39 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 6733 from cnoeabs.peaks (1.63, 3.81, 47.07 ppm; 5.45 A): 1 out of 7 assignments used, quality = 0.89: HB3 GLN 42 + HA3 GLY 39 OK 89 99 90 100 2.6-6.7 6015/1.8=93, ~6013=75...(7) HB3 LEU 41 - HA3 GLY 39 poor 14 68 20 - 5.3-8.1 HG3 ARG 85 - HA3 GLY 88 poor 5 47 45 26 5.7-7.9 7499/3.6=20, 3090/4.3=6 HG3 ARG 85 - HA2 GLY 88 far 0 49 0 - 7.2-9.4 HB ILE 34 - HA3 GLY 39 far 0 89 0 - 9.0-10.4 HB2 LEU 59 - HA2 GLY 88 far 0 57 0 - 9.4-10.7 HG LEU 101 - HA3 GLY 39 far 0 97 0 - 9.8-12.2 Violated in 4 structures by 0.13 A. Peak 6734 from cnoeabs.peaks (0.96, 3.81, 47.07 ppm; 5.18 A): 2 out of 9 assignments used, quality = 0.69: QG2 THR 95 + HA2 GLY 88 OK 45 51 100 88 3.9-4.6 7552/3.0=79...(3) QG2 THR 95 + HA3 GLY 88 OK 44 50 100 88 3.3-4.2 7552/3.0=79...(3) QD1 LEU 41 - HA3 GLY 39 far 6 57 10 - 5.8-8.0 QD1 LEU 101 - HA3 GLY 39 far 0 73 0 - 6.2-8.5 QD1 LEU 55 - HA2 GLY 88 far 0 32 0 - 6.2-7.4 QD1 LEU 55 - HA3 GLY 88 far 0 30 0 - 6.6-7.9 QD1 ILE 63 - HA3 GLY 88 far 0 39 0 - 7.9-9.1 QG1 VAL 18 - HA3 GLY 39 far 0 76 0 - 8.4-9.4 QD1 ILE 63 - HA2 GLY 88 far 0 41 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 6735 from cnoeabs.peaks (0.49, 4.34, 60.39 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HA PHE 40 OK 100 100 100 100 4.7-5.5 6639/3.0=82, 6638/3.0=81...(9) Violated in 20 structures by 0.56 A. Peak 6740 from cnoeabs.peaks (0.49, 3.35, 39.72 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 34 + HB3 PHE 40 OK 97 97 100 100 2.7-3.9 6639=97, 6638/1.8=86...(14) Violated in 0 structures by 0.00 A. Peak 6741 from cnoeabs.peaks (0.18, 3.35, 39.72 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 34 + HB3 PHE 40 OK 100 100 100 100 3.4-4.5 2607/6639=92...(16) Violated in 0 structures by 0.00 A. Peak 6742 from cnoeabs.peaks (0.49, 2.90, 39.72 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + HB2 PHE 40 OK 100 100 100 100 2.7-3.6 6638=99, 6639/1.8=89...(15) Violated in 0 structures by 0.00 A. Peak 6743 from cnoeabs.peaks (0.01, 2.90, 39.72 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 110 + HB2 ASP 100 OK 97 99 100 98 3.4-4.4 7698/497=65, 8150/1.8=65...(6) Violated in 0 structures by 0.00 A. Peak 6744 from cnoeabs.peaks (1.21, 7.12, 131.33 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 18 + QD PHE 40 OK 97 97 100 100 2.1-3.9 6351=100, 6350/2.2=92...(20) HG2 LYS 32 - QD PHE 40 far 0 95 0 - 7.0-11.5 Violated in 0 structures by 0.00 A. Peak 6745 from cnoeabs.peaks (0.92, 7.12, 131.33 ppm; 4.90 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 27 + QD PHE 40 OK 96 96 100 100 2.5-4.3 6533=95, 6534/2.2=93...(12) QD1 LEU 27 + QD PHE 40 OK 93 93 100 100 3.1-5.2 8410/2.2=93, 2.1/6533=80...(10) QD1 LEU 41 + QD PHE 40 OK 85 86 100 100 3.6-5.4 2.1/6769=89...(11) QD2 LEU 41 + QD PHE 40 OK 61 61 100 100 1.9-4.3 2.1/6765=73, 6769=65...(12) HB2 GLN 42 - QD PHE 40 far 0 98 0 - 7.1-8.4 QG2 ILE 22 - QD PHE 40 far 0 95 0 - 7.4-8.4 QG2 VAL 115 - QD PHE 40 far 0 95 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 6746 from cnoeabs.peaks (1.20, 1.98, 41.64 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 18 + HB2 LEU 41 OK 98 98 100 100 4.1-5.0 8401=96, 8267/3.1=85...(16) HB3 LEU 111 - HB2 LEU 41 far 0 89 0 - 5.9-8.2 HB3 LEU 24 - HB2 LEU 55 far 0 43 0 - 8.8-9.4 Violated in 14 structures by 0.19 A. Peak 6747 from cnoeabs.peaks (1.47, 1.98, 41.64 ppm; 4.85 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 14 + HB2 LEU 41 OK 100 100 100 100 3.6-4.9 8264/3.1=67...(11) HB3 LEU 45 - HB2 LEU 41 far 14 90 15 - 5.5-7.4 HB3 LEU 58 - HB2 LEU 55 far 0 45 0 - 6.4-8.8 HG LEU 91 - HB2 LEU 55 far 0 42 0 - 7.2-8.5 HG3 ARG 57 - HB2 LEU 55 far 0 64 0 - 7.4-9.4 QB ALA 89 - HB2 LEU 55 far 0 37 0 - 7.9-8.7 HB3 LEU 101 - HB2 LEU 41 far 0 65 0 - 9.4-10.8 HB3 LEU 45 - HB2 LEU 55 far 0 53 0 - 9.5-11.4 HG LEU 93 - HB2 LEU 55 far 0 37 0 - 9.9-11.4 HD2 LYS 46 - HB2 LEU 41 far 0 99 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 6748 from cnoeabs.peaks (1.21, 3.64, 57.53 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 18 + HA LEU 41 OK 90 100 90 100 3.7-4.8 8391=74, 8266/2806=69...(10) HB3 LEU 111 - HA LEU 41 far 0 100 0 - 8.6-10.2 Violated in 18 structures by 0.53 A. Peak 6749 from cnoeabs.peaks (1.20, 1.66, 41.64 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 18 + HB3 LEU 41 OK 100 100 100 100 4.3-5.2 8401/1.8=90, 8266/3.1=85...(15) HB3 LEU 111 - HB3 LEU 41 far 0 96 0 - 6.1-7.5 Violated in 11 structures by 0.14 A. Peak 6750 from cnoeabs.peaks (0.64, 1.66, 41.64 ppm; 4.76 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 45 + HB3 LEU 41 OK 97 97 100 100 1.9-3.6 4780/4775=70...(15) QD1 LEU 21 + HB3 LEU 41 OK 78 85 100 91 3.6-5.6 6369/6749=39...(11) QD1 LEU 51 - HB3 LEU 41 far 0 95 0 - 6.9-8.7 QG2 VAL 26 - HB3 LEU 41 far 0 97 0 - 7.3-9.7 QG1 VAL 26 - HB3 LEU 41 far 0 76 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 6751 from cnoeabs.peaks (1.20, 1.83, 26.60 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 18 + HG LEU 41 OK 98 98 100 100 2.1-3.8 8267/2.1=95, 8266/2.1=85...(14) HB3 LEU 111 - HG LEU 41 far 0 89 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 6752 from cnoeabs.peaks (0.64, 1.83, 26.60 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 45 + HG LEU 41 OK 88 100 90 98 3.8-5.1 4780/4774=53, ~8269=43...(13) QD1 LEU 21 + HG LEU 41 OK 29 93 35 88 4.1-5.5 6754/2.1=41...(8) QG2 VAL 26 - HG LEU 41 far 0 92 0 - 8.3-9.5 QD1 LEU 51 - HG LEU 41 far 0 87 0 - 8.3-10.1 Violated in 19 structures by 0.24 A. Peak 6753 from cnoeabs.peaks (3.49, 0.89, 24.43 ppm; 3.67 A): 2 out of 2 assignments used, quality = 0.98: HA VAL 18 + QD2 LEU 41 OK 96 97 100 100 2.2-3.3 3.2/8266=63, 3.0/8728=46...(20) HB3 SER 44 + QD2 LEU 41 OK 41 99 70 59 3.8-5.6 6026/2806=46, 6831=11...(5) Violated in 0 structures by 0.00 A. Peak 6754 from cnoeabs.peaks (0.66, 0.89, 24.43 ppm; 3.04 A): 2 out of 3 assignments used, quality = 0.93: QD1 LEU 21 + QD2 LEU 41 OK 82 100 100 82 2.3-3.5 6369/8266=27...(15) QD1 LEU 45 + QD2 LEU 41 OK 59 96 70 88 2.7-4.6 2.1/8269=35...(13) QD2 LEU 24 - QD2 LEU 41 far 0 99 0 - 8.8-10.0 Violated in 4 structures by 0.03 A. Peak 6755 from cnoeabs.peaks (4.02, 0.89, 24.43 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 14 + QD2 LEU 41 OK 100 100 100 100 3.4-4.8 2.1/8263=85, 6297/2.1=54...(12) HD3 PRO 37 - QD2 LEU 41 far 0 68 0 - 5.4-7.1 HA GLN 16 - QD2 LEU 41 far 0 92 0 - 6.5-7.5 HA PHE 107 - QD2 LEU 41 far 0 97 0 - 8.0-9.7 Violated in 16 structures by 0.34 A. Peak 6756 from cnoeabs.peaks (4.33, 0.89, 24.43 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: HB THR 17 + QD2 LEU 41 OK 99 100 100 100 2.5-4.4 6757/2.1=67, ~8265=57...(11) HA PHE 40 + QD2 LEU 41 OK 49 99 55 90 4.4-6.4 3.6/947=59, 2741/6769=51...(6) Violated in 0 structures by 0.00 A. Peak 6757 from cnoeabs.peaks (4.33, 0.93, 24.55 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: HB THR 17 + QD1 LEU 41 OK 100 100 100 100 1.9-3.2 2.1/8265=95, 44/6354=58...(13) HA PHE 40 - QD1 LEU 27 far 0 68 0 - 5.4-7.1 HA PHE 40 - QD1 LEU 41 far 0 99 0 - 6.1-6.7 HB THR 17 - QD1 LEU 27 far 0 69 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 6759 from cnoeabs.peaks (6.74, 1.98, 41.64 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 107 + HB2 LEU 41 OK 96 96 100 100 1.9-3.6 4775/1.8=93, 4773=92...(27) HE21 GLN 42 - HB2 LEU 41 far 0 78 0 - 6.5-9.8 H LEU 27 - HB2 LEU 41 far 0 92 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 6760 from cnoeabs.peaks (6.99, 1.98, 41.64 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 107 + HB2 LEU 41 OK 99 99 100 100 2.8-4.5 2.2/4773=91, 6767/3.1=79...(27) Violated in 0 structures by 0.00 A. Peak 6761 from cnoeabs.peaks (6.77, 3.64, 57.53 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.90: HZ PHE 107 + HA LEU 41 OK 90 90 100 100 4.5-4.9 4775/3.0=83, 4773/3.0=81...(19) HE21 GLN 42 - HA LEU 41 far 0 99 0 - 7.7-9.6 H LEU 27 - HA LEU 41 far 0 95 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 6762 from cnoeabs.peaks (6.98, 1.66, 41.64 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + HB3 LEU 41 OK 100 100 100 100 2.1-4.0 2.2/4775=93, 6767/3.1=79...(26) HD22 ASN 12 - HB3 LEU 41 far 0 65 0 - 8.1-13.9 Violated in 0 structures by 0.00 A. Peak 6763 from cnoeabs.peaks (6.76, 1.66, 41.64 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: HZ PHE 107 + HB3 LEU 41 OK 100 100 100 100 2.0-3.4 4775=98, 4773/1.8=92...(25) HE21 GLN 42 - HB3 LEU 41 far 0 100 0 - 6.8-9.5 H LEU 27 - HB3 LEU 41 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 6764 from cnoeabs.peaks (6.76, 1.83, 26.60 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 107 + HG LEU 41 OK 100 100 100 100 2.3-4.0 4774=93, 6768/2.1=77...(21) HE21 GLN 42 - HG LEU 41 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 6765 from cnoeabs.peaks (7.12, 1.83, 26.60 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 40 + HG LEU 41 OK 100 100 100 100 3.1-4.9 6769/2.1=91, 167/946=73...(10) Violated in 0 structures by 0.00 A. Peak 6766 from cnoeabs.peaks (6.99, 1.83, 26.60 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 107 + HG LEU 41 OK 99 99 100 100 3.7-4.8 6767/2.1=94, 2.2/4774=91...(22) Violated in 0 structures by 0.00 A. Peak 6767 from cnoeabs.peaks (6.99, 0.89, 24.43 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.45: QE PHE 107 + QD2 LEU 41 OK 45 100 45 100 4.0-5.3 2.2/6768=71, 8413/2.1=66...(25) Violated in 19 structures by 0.88 A. Peak 6768 from cnoeabs.peaks (6.75, 0.89, 24.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: HZ PHE 107 + QD2 LEU 41 OK 99 99 100 100 3.1-4.8 4774/2.1=76, 2.2/6767=68...(23) H LEU 27 - QD2 LEU 41 far 0 98 0 - 7.2-8.9 HE21 GLN 42 - QD2 LEU 41 far 0 90 0 - 7.5-9.8 Violated in 17 structures by 0.41 A. Peak 6769 from cnoeabs.peaks (7.13, 0.89, 24.43 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 40 + QD2 LEU 41 OK 97 98 100 99 1.9-4.3 6351/8266=69, 167/947=53...(13) QD PHE 83 - QD2 LEU 41 far 0 92 0 - 9.1-10.6 Violated in 1 structures by 0.00 A. Peak 6771 from cnoeabs.peaks (6.99, 3.21, 60.03 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + HA GLN 42 OK 100 100 100 100 2.0-3.0 4784=100, 2.2/4770=65...(29) H LEU 101 - HA GLN 42 far 0 85 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 6772 from cnoeabs.peaks (7.21, 3.21, 60.03 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.87: QD PHE 107 + HA GLN 42 OK 87 87 100 100 3.0-4.2 2.2/4784=94, 4813=77...(20) QD TYR 102 - HA GLN 42 far 0 89 0 - 7.4-8.9 QE PHE 40 - HA GLN 42 far 0 93 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 6773 from cnoeabs.peaks (6.98, 0.92, 27.10 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 107 + HB2 GLN 42 OK 98 98 100 100 2.3-3.9 2.2/4808=93, 4784/3.0=85...(23) H LEU 101 - HB2 GLN 42 far 0 99 0 - 6.2-9.5 HD22 ASN 12 - HB2 GLN 42 far 0 81 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 6774 from cnoeabs.peaks (7.20, 0.92, 27.10 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + HB2 GLN 42 OK 99 99 100 100 2.2-3.7 4808=98, 4813/3.0=75...(20) QD TYR 102 - HB2 GLN 42 far 0 63 0 - 6.7-10.2 QE PHE 40 - HB2 GLN 42 far 0 71 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 6775 from cnoeabs.peaks (6.98, 1.64, 27.10 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 107 + HB3 GLN 42 OK 100 100 100 100 2.1-5.0 4784/3.0=88, 4789/3.0=81...(24) H LEU 101 + HG LEU 101 OK 38 38 100 100 4.1-4.3 4.9=100 QE PHE 107 - HG LEU 101 far 0 45 0 - 5.9-6.9 H LEU 101 - HB3 GLN 42 far 0 93 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 6776 from cnoeabs.peaks (7.20, 1.64, 27.10 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 107 + HB3 GLN 42 OK 99 99 100 100 2.0-4.9 4808/1.8=94, 4813/3.0=73...(21) QE PHE 40 - HG2 PRO 30 poor 18 26 70 - 4.5-6.0 QD TYR 102 - HG LEU 101 poor 17 23 100 77 4.0-4.7 4746/2.1=48, 4.5/503=44...(4) QD PHE 107 - HG LEU 101 far 0 44 0 - 5.6-6.3 QD TYR 102 - HB3 GLN 42 far 0 63 0 - 7.1-9.8 QE PHE 40 - HB3 GLN 42 far 0 71 0 - 8.1-9.8 Violated in 1 structures by 0.01 A. Peak 6777 from cnoeabs.peaks (6.98, 1.76, 33.51 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 107 + HG2 GLN 42 OK 100 100 100 100 2.7-5.3 6779/1.8=80...(22) H LEU 101 - HG2 GLN 42 far 5 93 5 - 5.6-9.6 QE PHE 107 - HB3 LYS 46 far 0 71 0 - 7.2-9.3 H LEU 101 - HB3 LYS 46 far 0 62 0 - 8.1-9.6 Violated in 6 structures by 0.07 A. Peak 6778 from cnoeabs.peaks (7.20, 1.76, 33.51 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 107 + HG2 GLN 42 OK 99 99 100 100 2.0-4.8 6780/1.8=79, 4803=74...(17) QD TYR 102 + HB3 LYS 46 OK 36 38 95 100 4.3-5.4 2.2/4822=73, 4743=58...(20) QD TYR 102 - HG2 GLN 42 far 0 63 0 - 6.7-10.0 QD PHE 107 - HB3 LYS 46 far 0 69 0 - 7.4-9.7 QE PHE 40 - HG2 GLN 42 far 0 71 0 - 8.1-11.3 QE PHE 40 - HB3 LYS 46 far 0 43 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 6779 from cnoeabs.peaks (6.98, 1.69, 33.51 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 107 + HG3 GLN 42 OK 98 98 100 100 3.2-5.4 4789/1.8=90, 2.2/6780=79...(22) H LEU 101 - HG3 GLN 42 far 0 99 0 - 6.1-9.6 Violated in 10 structures by 0.19 A. Peak 6780 from cnoeabs.peaks (7.20, 1.69, 33.51 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + HG3 GLN 42 OK 99 99 100 100 2.9-5.3 4808/3.0=73, 2.2/6779=68...(18) QD TYR 102 - HG3 GLN 42 far 0 63 0 - 6.0-9.3 QE PHE 40 - HG3 GLN 42 far 0 71 0 - 7.8-10.8 Violated in 8 structures by 0.22 A. Peak 6785 from cnoeabs.peaks (1.33, 3.21, 60.03 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 43 + HA GLN 42 OK 100 100 100 100 5.0-5.0 959/3.6=92, 6817/3.0=81...(14) HG3 LYS 46 - HA GLN 42 far 15 100 15 - 5.6-7.1 QG2 THR 17 - HA GLN 42 far 0 100 0 - 6.8-7.7 HG2 LYS 46 - HA GLN 42 far 0 100 0 - 6.9-7.9 Violated in 4 structures by 0.00 A. Peak 6786 from cnoeabs.peaks (0.64, 3.21, 60.03 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HA GLN 42 OK 100 100 100 100 1.9-3.8 3.1/6032=89...(13) QD1 LEU 51 - HA GLN 42 poor 17 83 20 - 5.5-6.5 QD1 LEU 21 - HA GLN 42 far 0 96 0 - 6.1-7.3 QG2 VAL 26 - HA GLN 42 far 0 89 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 6787 from cnoeabs.peaks (0.98, 3.21, 60.03 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 101 + HA GLN 42 OK 100 100 100 100 1.9-3.0 4794/4784=58, 7703=57...(14) QG1 VAL 18 - HA GLN 42 far 0 100 0 - 8.6-9.5 HB3 LEU 27 - HA GLN 42 far 0 73 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6788 from cnoeabs.peaks (1.97, 3.21, 60.03 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 45 + HA GLN 42 OK 100 100 100 100 3.1-5.2 3.0/6032=97, 2.1/6786=87...(11) HB2 LEU 41 + HA GLN 42 OK 92 92 100 100 4.0-5.0 4773/4770=74, 170/3.0=64...(18) HG LEU 114 - HA GLN 42 far 0 96 0 - 7.3-8.0 HB2 GLU 38 - HA GLN 42 far 0 68 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 6799 from cnoeabs.peaks (3.88, 1.69, 33.51 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.63: HA3 GLY 104 + HG3 GLN 42 OK 63 68 95 98 4.3-6.3 6796/3.5=62, ~8157=57...(6) Violated in 7 structures by 0.15 A. Peak 6800 from cnoeabs.peaks (0.99, 1.76, 33.51 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 101 + HG2 GLN 42 OK 99 100 100 99 1.9-4.8 7722/3.5=59...(12) QD1 LEU 101 + HB3 LYS 46 OK 67 71 95 99 3.4-5.3 6859/3.0=72, 6868/1.8=52...(15) QG1 VAL 18 - HG2 GLN 42 far 0 100 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 6801 from cnoeabs.peaks (1.01, 1.69, 33.51 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.80: QD1 LEU 101 + HG3 GLN 42 OK 80 83 100 96 1.9-4.4 7722/3.5=49, 6792/3.5=43...(10) QD2 LEU 101 - HG3 GLN 42 poor 19 68 45 63 4.3-6.8 ~6800=30, ~7705=19...(6) QG1 VAL 18 - HG3 GLN 42 far 0 81 0 - 8.8-11.2 Violated in 4 structures by 0.02 A. Peak 6803 from cnoeabs.peaks (1.53, 3.92, 54.55 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 46 + HA ALA 43 OK 100 100 100 100 3.2-4.8 6867=96, 1.8/6866=72...(12) Violated in 1 structures by 0.02 A. Peak 6804 from cnoeabs.peaks (1.75, 3.92, 54.55 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 46 + HA ALA 43 OK 100 100 100 100 2.7-4.3 1.8/6805=77, 6865=66...(14) HG2 GLN 42 + HA ALA 43 OK 53 99 55 97 3.5-6.3 ~180=45, 5570/3.0=35...(10) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 6805 from cnoeabs.peaks (2.00, 3.92, 54.55 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 46 + HA ALA 43 OK 100 100 100 100 2.7-4.0 6864=84, 973/6862=58...(14) HG LEU 45 - HA ALA 43 far 0 60 0 - 6.2-8.4 HB2 LEU 41 - HA ALA 43 far 0 87 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 6806 from cnoeabs.peaks (0.92, 1.34, 17.95 ppm; 4.36 A): 2 out of 7 assignments used, quality = 0.75: HB2 GLN 42 + QB ALA 43 OK 60 100 60 100 5.0-5.5 177/959=78, 951/6817=62...(15) QD1 LEU 27 + QB ALA 43 OK 37 97 45 85 4.7-5.6 6824/185=56...(4) QD2 LEU 27 - QB ALA 43 far 5 99 5 - 5.1-6.4 QD2 LEU 41 - QB ALA 43 far 3 68 5 - 5.2-6.1 QD1 LEU 41 - QB ALA 43 far 0 89 0 - 6.0-7.2 QG2 VAL 49 - QB ALA 43 far 0 100 0 - 7.9-9.4 QG2 ILE 22 - QB ALA 43 far 0 98 0 - 9.6-11.0 Violated in 19 structures by 0.28 A. Peak 6807 from cnoeabs.peaks (1.75, 1.34, 17.95 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 46 + QB ALA 43 OK 99 99 100 100 4.0-5.3 1.8/6808=74, ~6805=59...(14) HG2 GLN 42 + QB ALA 43 OK 51 93 55 100 3.3-6.3 ~180=53, 2843/6817=50...(13) HB2 LEU 45 - QB ALA 43 far 0 99 0 - 5.5-6.2 HG3 PRO 30 - QB ALA 43 far 0 87 0 - 8.8-10.3 Violated in 3 structures by 0.03 A. Peak 6808 from cnoeabs.peaks (1.98, 1.34, 17.95 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.93: HB2 LYS 46 + QB ALA 43 OK 93 93 100 100 4.3-5.1 6864/2.1=76, 194/6814=56...(15) HG LEU 45 - QB ALA 43 far 5 96 5 - 5.6-7.9 HB2 LEU 41 - QB ALA 43 far 0 100 0 - 5.7-6.7 Violated in 9 structures by 0.08 A. Peak 6809 from cnoeabs.peaks (3.62, 1.34, 17.95 ppm; 4.81 A): 2 out of 3 assignments used, quality = 0.96: HA LEU 41 + QB ALA 43 OK 83 83 100 100 4.4-5.1 3.6/6817=68, 1603/185=65...(10) HA2 GLY 39 + QB ALA 43 OK 77 85 95 95 4.4-5.8 1598/959=62...(6) HA LYS 46 - QB ALA 43 far 0 93 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 6810 from cnoeabs.peaks (3.64, 3.92, 54.55 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 46 + HA ALA 43 OK 95 100 95 100 4.9-6.0 2.9/6862=83, 3.0/6805=83...(13) HA LEU 41 - HA ALA 43 far 0 100 0 - 6.3-6.8 Violated in 18 structures by 0.35 A. Peak 6811 from cnoeabs.peaks (4.07, 1.34, 17.95 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA SER 44 + QB ALA 43 OK 100 100 100 100 3.6-3.8 6826=97, 2.9/185=82...(11) HA TYR 102 - QB ALA 43 far 0 81 0 - 7.3-8.7 HD3 PRO 37 - QB ALA 43 far 0 73 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6812 from cnoeabs.peaks (6.89, 3.92, 54.55 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.97: H LYS 46 + HA ALA 43 OK 97 97 100 100 3.2-4.0 6862=97, 973/6805=68...(12) QE TYR 102 - HA ALA 43 far 0 89 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 6813 from cnoeabs.peaks (7.12, 1.34, 17.95 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.91: QD PHE 40 + QB ALA 43 OK 91 100 100 91 3.0-4.5 2741/6020=77...(5) Violated in 0 structures by 0.00 A. Peak 6814 from cnoeabs.peaks (6.89, 1.34, 17.95 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LYS 46 + QB ALA 43 OK 100 100 100 100 4.4-4.9 6862/2.1=91, 190/6815=70...(7) QE TYR 102 - QB ALA 43 far 0 76 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 6815 from cnoeabs.peaks (7.79, 1.34, 17.95 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + QB ALA 43 OK 100 100 100 100 4.1-4.7 6838=89, 1453/185=83...(10) H GLY 48 - QB ALA 43 far 0 87 0 - 7.2-8.0 Violated in 2 structures by 0.00 A. Peak 6816 from cnoeabs.peaks (8.52, 1.34, 17.95 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.89: H LEU 41 + QB ALA 43 OK 73 73 100 99 4.2-5.3 3.6/6020=76, 4.6/6817=53...(7) H PHE 40 + QB ALA 43 OK 59 60 100 99 4.1-5.5 3.0/6020=85...(6) H GLU 28 - QB ALA 43 far 0 85 0 - 7.6-8.9 H GLU 38 - QB ALA 43 far 0 100 0 - 7.6-8.8 H LYS 31 - QB ALA 43 far 0 81 0 - 9.2-12.6 Violated in 1 structures by 0.00 A. Peak 6817 from cnoeabs.peaks (8.05, 1.34, 17.95 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: H GLN 42 + QB ALA 43 OK 100 100 100 100 4.2-4.5 6784=86, 175/959=80...(13) Violated in 19 structures by 0.15 A. Peak 6819 from cnoeabs.peaks (6.90, 4.07, 60.94 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: H LYS 46 + HA SER 44 OK 100 100 100 100 3.9-4.6 190/3.6=87, 6863=78...(8) QE TYR 102 - HA SER 44 far 0 60 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 6826 from cnoeabs.peaks (1.32, 4.07, 60.94 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 43 + HA SER 44 OK 96 97 100 100 3.6-3.8 6811=93, 185/2.9=78...(11) HG2 LYS 46 - HA SER 44 far 0 99 0 - 6.9-8.0 HG3 LYS 46 - HA SER 44 far 0 99 0 - 7.4-8.2 QG2 THR 17 - HA SER 44 far 0 99 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 6827 from cnoeabs.peaks (0.92, 4.07, 60.94 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.85: QD1 LEU 27 + HA SER 44 OK 85 97 100 88 3.6-4.2 6824/2.9=47, 6829/3.0=32...(8) QD2 LEU 27 - HA SER 44 far 0 99 0 - 4.9-5.7 QD2 LEU 41 - HA SER 44 far 0 68 0 - 6.1-7.4 QG2 VAL 49 - HA SER 44 far 0 100 0 - 6.2-7.6 QD1 LEU 41 - HA SER 44 far 0 89 0 - 6.2-8.8 HB2 GLN 42 - HA SER 44 far 0 100 0 - 7.5-8.6 Violated in 10 structures by 0.08 A. Peak 6828 from cnoeabs.peaks (0.56, 4.07, 60.94 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.98: QG1 VAL 50 + HA SER 44 OK 87 100 95 92 4.9-6.2 6531/6827=83...(4) QD2 LEU 45 + HA SER 44 OK 83 99 85 98 5.2-6.6 969/3.6=81, 195/6819=55...(6) Violated in 0 structures by 0.00 A. Peak 6829 from cnoeabs.peaks (0.92, 3.46, 62.81 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 27 + HB2 SER 44 OK 84 100 100 85 1.9-2.8 6827/3.0=53, 6824/962=38...(6) QD2 LEU 27 + HB2 SER 44 OK 71 100 100 71 2.7-3.9 6532=31, ~6827=30...(7) QD1 LEU 41 - HB2 SER 44 far 0 97 0 - 4.8-7.7 QG2 VAL 49 - HB2 SER 44 far 0 100 0 - 7.0-9.0 HB2 GLN 42 - HB2 SER 44 far 0 100 0 - 7.7-9.4 QG2 ILE 22 - HB2 SER 44 far 0 100 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 6830 from cnoeabs.peaks (0.55, 3.46, 62.81 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.87: QD2 LEU 45 + HB2 SER 44 OK 67 100 90 75 3.7-6.5 969/188=63, 6828/3.0=26 QG1 VAL 50 + HB2 SER 44 OK 61 90 100 67 3.2-5.0 6531/6829=36...(4) HG12 ILE 34 - HB2 SER 44 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 6831 from cnoeabs.peaks (0.92, 3.50, 62.81 ppm; 3.74 A): 3 out of 7 assignments used, quality = 0.95: QD1 LEU 27 + HB3 SER 44 OK 80 97 100 83 1.9-3.4 6827/3.0=54, 6824/963=39...(7) QD2 LEU 27 + HB3 SER 44 OK 67 99 100 68 2.9-3.7 ~6827=30, 6532/1.8=26...(8) QD2 LEU 41 + HB3 SER 44 OK 30 68 75 59 3.8-5.6 4.1/6026=40, 6753=20...(5) QD1 LEU 41 - HB3 SER 44 far 4 89 5 - 3.6-7.1 HB2 GLN 42 - HB3 SER 44 far 0 100 0 - 6.8-8.4 QG2 VAL 49 - HB3 SER 44 far 0 100 0 - 8.0-9.0 QG2 ILE 22 - HB3 SER 44 far 0 98 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6832 from cnoeabs.peaks (0.55, 3.50, 62.81 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 45 + HB3 SER 44 OK 77 100 95 82 3.9-6.4 969/189=72, 6828/3.0=29...(4) QG1 VAL 50 + HB3 SER 44 OK 60 90 100 66 3.8-5.6 6531/6831=31...(5) HG12 ILE 34 - HB3 SER 44 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 6833 from cnoeabs.peaks (3.28, 3.50, 62.81 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 49 - HB3 SER 44 far 0 89 0 - 9.8-11.1 Violated in 20 structures by 5.56 A. Peak 6834 from cnoeabs.peaks (3.29, 3.46, 62.81 ppm; 4.89 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 49 - HB2 SER 44 far 0 63 0 - 8.6-11.1 Violated in 20 structures by 4.53 A. Peak 6835 from cnoeabs.peaks (3.63, 4.07, 60.94 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.37: HA LEU 41 + HA SER 44 OK 37 93 40 99 5.2-6.1 1603/2.9=74, 6026/3.0=72...(8) HA LYS 46 - HA SER 44 far 0 99 0 - 6.4-6.9 HA2 GLY 39 - HA SER 44 far 0 71 0 - 9.3-10.9 Violated in 20 structures by 0.95 A. Peak 6836 from cnoeabs.peaks (3.27, 4.07, 60.94 ppm; 4.83 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 49 - HA SER 44 far 0 99 0 - 8.4-9.9 Violated in 20 structures by 4.25 A. Peak 6839 from cnoeabs.peaks (0.99, 1.75, 43.18 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 101 + HB2 LEU 45 OK 99 99 100 100 1.9-2.6 6840/1.8=79, 2.1/8742=57...(21) HB3 LEU 27 - HB2 LEU 45 far 0 95 0 - 8.1-8.8 QG1 VAL 18 - HB2 LEU 45 far 0 98 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 6840 from cnoeabs.peaks (0.99, 1.45, 43.18 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 101 + HB3 LEU 45 OK 99 99 100 100 2.0-3.3 6839/1.8=72, 8154/3.1=50...(20) HB3 LEU 27 - HB3 LEU 45 far 0 95 0 - 7.9-9.4 QG1 VAL 18 - HB3 LEU 45 far 0 98 0 - 9.6-10.4 QG2 THR 95 - HB3 LEU 45 far 0 85 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 6841 from cnoeabs.peaks (0.14, 1.97, 25.89 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + HG LEU 45 OK 92 100 100 92 3.6-4.8 7877=45, 7876/2.1=39...(8) QD2 LEU 51 + HG LEU 45 OK 88 90 100 97 2.1-5.0 6842/2.1=47, 6933=42...(13) QD2 LEU 84 - HG LEU 45 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 6842 from cnoeabs.peaks (0.16, 0.55, 21.35 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 51 + QD2 LEU 45 OK 87 100 100 87 1.9-2.5 2.1/6845=32, 3101/2.1=27...(15) QG1 VAL 110 + QD2 LEU 45 OK 55 83 100 67 1.7-4.0 7873/8154=29...(8) QD2 LEU 51 - QG1 VAL 50 far 0 78 0 - 4.3-4.8 QD2 LEU 84 - QD2 LEU 45 far 0 83 0 - 5.8-7.2 QG1 VAL 110 - QG1 VAL 50 far 0 58 0 - 6.2-7.0 QD1 ILE 34 - QG1 VAL 50 far 0 54 0 - 7.9-9.1 QD1 ILE 34 - QD2 LEU 45 far 0 78 0 - 8.1-9.2 QD2 LEU 84 - QG1 VAL 50 far 0 58 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6845 from cnoeabs.peaks (1.64, 0.55, 21.35 ppm; 3.57 A): 3 out of 10 assignments used, quality = 0.98: HG LEU 51 + QD2 LEU 45 OK 93 99 100 94 1.9-3.4 2.1/6842=44, 8630=37...(14) HB3 LEU 41 + QD2 LEU 45 OK 55 92 65 92 2.8-5.8 2793/2.1=25, ~8269=24...(15) HG LEU 27 + QG1 VAL 50 OK 29 72 40 99 4.3-5.0 2.1/6531=74, 6560=62...(13) HG LEU 51 - QG1 VAL 50 far 11 76 15 - 4.3-5.0 HG LEU 101 - QD2 LEU 45 far 0 78 0 - 5.2-6.2 HB3 GLN 42 - QD2 LEU 45 far 0 100 0 - 5.4-7.5 HB3 LEU 41 - QG1 VAL 50 far 0 66 0 - 5.6-8.3 HG LEU 27 - QD2 LEU 45 far 0 97 0 - 6.1-8.8 HG LEU 101 - QG1 VAL 50 far 0 54 0 - 8.7-9.4 HB3 GLN 42 - QG1 VAL 50 far 0 77 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6847 from cnoeabs.peaks (3.56, 0.55, 21.35 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.97: HA LEU 51 + QD2 LEU 45 OK 89 100 100 89 2.7-4.8 3096/6842=47, 8426=38...(8) HA LEU 51 + QG1 VAL 50 OK 72 77 100 93 3.5-4.0 8426=47, 2.9/222=44...(8) HA2 GLY 48 - QD2 LEU 45 far 10 68 15 - 4.6-7.7 HB2 ASP 47 - QG1 VAL 50 far 0 66 0 - 5.6-7.7 HB2 ASP 47 - QD2 LEU 45 far 0 92 0 - 5.8-9.1 HA2 GLY 48 - QG1 VAL 50 far 0 46 0 - 6.3-7.6 HA ASN 118 - QD2 LEU 45 far 0 99 0 - 9.7-10.9 HA ASN 118 - QG1 VAL 50 far 0 76 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6848 from cnoeabs.peaks (3.21, 0.65, 25.76 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 42 + QD1 LEU 45 OK 100 100 100 100 1.9-3.8 6786=100, 6032/3.1=96...(13) HB3 PHE 83 - QD1 LEU 45 far 0 100 0 - 7.1-8.3 HB3 TRP 20 - QD1 LEU 45 far 0 97 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 6849 from cnoeabs.peaks (6.99, 0.65, 25.76 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 107 + QD1 LEU 45 OK 100 100 100 100 1.9-3.9 4797=100, 2.2/4780=74...(17) H LEU 101 - QD1 LEU 45 far 0 87 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 6853 from cnoeabs.peaks (7.22, 3.64, 60.95 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HA LYS 46 OK 100 100 100 100 2.7-4.0 4743/3.0=73...(13) QE PHE 96 - HA LYS 46 far 0 76 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 6854 from cnoeabs.peaks (7.77, 3.64, 60.95 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.99: H GLY 48 + HA LYS 46 OK 94 100 100 94 4.0-5.0 207/3.6=71, 6878/4098=27...(10) H LEU 45 + HA LYS 46 OK 90 90 100 99 4.6-5.2 190/2.9=81, 6837/7702=46...(11) Violated in 0 structures by 0.00 A. Peak 6855 from cnoeabs.peaks (7.79, 2.00, 33.20 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: H LEU 45 + HB2 LYS 46 OK 100 100 100 100 4.0-5.4 190/973=94, 6035/6805=58...(12) H GLY 48 + HB2 LYS 46 OK 65 87 85 88 4.6-6.5 207/199=65, 6856/1.8=30...(6) Violated in 0 structures by 0.00 A. Peak 6856 from cnoeabs.peaks (7.79, 1.75, 33.20 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.99: H LEU 45 + HB3 LYS 46 OK 98 99 100 99 4.2-5.4 190/2939=83, 6855/1.8=43...(12) H GLY 48 + HB3 LYS 46 OK 54 73 90 82 4.6-5.7 4.4/200=62, 6855/1.8=28...(5) H LEU 45 - HG2 GLN 42 far 10 69 15 - 4.7-6.9 H GLY 48 - HG2 GLN 42 far 0 45 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 6857 from cnoeabs.peaks (7.22, 1.33, 24.73 ppm; 4.07 A): 2 out of 7 assignments used, quality = 1.00: QD TYR 102 + HG2 LYS 46 OK 99 99 100 100 2.1-3.1 4743/2.9=56, 4825/2.9=49...(20) QD TYR 102 + HG3 LYS 46 OK 99 99 100 100 2.3-4.1 4743/2.9=56, 4825/2.9=49...(20) QD PHE 107 - HG3 LYS 46 far 0 60 0 - 6.8-8.7 QE PHE 96 - HG3 LYS 46 far 0 63 0 - 7.1-9.5 QE PHE 96 - HG2 LYS 46 far 0 63 0 - 8.2-9.9 QD PHE 107 - HG2 LYS 46 far 0 60 0 - 8.4-10.2 QD TYR 67 - HG2 LYS 46 far 0 89 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 6859 from cnoeabs.peaks (0.99, 3.64, 60.95 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 101 + HA LYS 46 OK 100 100 100 100 2.1-3.4 7702=97, 2.1/6860=61...(15) Violated in 0 structures by 0.00 A. Peak 6860 from cnoeabs.peaks (1.59, 3.64, 60.95 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.73: HG LEU 101 + HA LYS 46 OK 73 73 100 99 2.0-3.2 2.1/6859=75, 8446=62...(16) Violated in 0 structures by 0.00 A. Peak 6861 from cnoeabs.peaks (4.04, 3.64, 60.95 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 102 + HA LYS 46 OK 100 100 100 100 2.9-3.6 7746=92, 4608/6853=55...(12) HA SER 44 - HA LYS 46 far 0 76 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 6864 from cnoeabs.peaks (3.93, 2.00, 33.20 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 43 + HB2 LYS 46 OK 100 100 100 100 2.7-4.0 6805=100, 6862/973=64...(14) Violated in 0 structures by 0.00 A. Peak 6865 from cnoeabs.peaks (3.92, 1.75, 33.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 43 + HB3 LYS 46 OK 100 100 100 100 2.7-4.3 6805/1.8=81, 6804=65...(14) HA ALA 43 + HG2 GLN 42 OK 39 71 55 98 3.5-6.3 ~180=47, 6804=35...(10) Violated in 0 structures by 0.00 A. Peak 6866 from cnoeabs.peaks (3.92, 1.46, 29.42 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 43 + HD2 LYS 46 OK 100 100 100 100 4.0-5.1 6803/1.8=84, 6805/3.5=69...(11) Violated in 3 structures by 0.05 A. Peak 6867 from cnoeabs.peaks (3.92, 1.53, 29.42 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 43 + HD3 LYS 46 OK 99 99 100 100 3.2-4.8 6803=99, 6866/1.8=73...(12) Violated in 1 structures by 0.01 A. Peak 6868 from cnoeabs.peaks (1.00, 2.00, 33.20 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 101 + HB2 LYS 46 OK 95 95 100 100 2.6-5.1 7702/3.0=84, 6858/973=80...(17) QG1 VAL 18 - HB2 MET 11 far 0 85 0 - 8.9-14.1 Violated in 1 structures by 0.00 A. Peak 6871 from cnoeabs.peaks (2.34, 3.54, 41.31 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.39: HG2 PRO 70 + HB2 ASP 47 OK 39 96 45 91 3.2-5.6 1.8/6872=73, ~8328=49 HB2 LEU 54 - HB2 ASP 47 far 0 99 0 - 9.4-11.9 Violated in 17 structures by 0.76 A. Peak 6872 from cnoeabs.peaks (2.04, 3.54, 41.31 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.39: HG3 PRO 70 + HB2 ASP 47 OK 39 100 40 97 3.9-6.1 1.8/6871=81, 8328/1.8=71 HB3 ARG 53 - HB2 ASP 47 far 0 76 0 - 8.2-10.6 Violated in 18 structures by 1.00 A. Peak 6873 from cnoeabs.peaks (0.92, 3.54, 41.31 ppm; 5.11 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 49 + HB2 ASP 47 OK 98 100 100 98 2.0-4.2 6909/6872=74...(4) QD1 LEU 27 - HB2 ASP 47 far 10 100 10 - 5.9-8.4 QD2 LEU 27 - HB2 ASP 47 far 0 100 0 - 7.5-10.3 QD1 LEU 41 - HB2 ASP 47 far 0 97 0 - 8.8-12.6 HB2 GLN 42 - HB2 ASP 47 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 6874 from cnoeabs.peaks (3.61, 4.58, 53.17 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.97: HD2 PRO 70 + HA GLU 69 OK 97 97 100 100 2.9-3.0 7265=100, 1.8/7266=81...(9) HA LYS 46 - HA ASP 47 far 0 71 0 - 4.8-4.9 HD2 PRO 70 - HA ASP 47 far 0 100 0 - 5.7-7.1 HA ILE 80 - HA ASP 47 far 0 73 0 - 8.0-9.2 HA GLU 75 - HA ASP 47 far 0 65 0 - 8.3-10.0 HA GLU 75 - HA GLU 69 far 0 60 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6875 from cnoeabs.peaks (3.44, 4.58, 53.17 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.74: HD3 PRO 70 + HA GLU 69 OK 74 74 100 100 2.1-2.1 3.8=92, 1.8/7265=78...(9) HD3 PRO 70 - HA ASP 47 far 0 81 0 - 5.2-7.2 HB2 SER 44 - HA ASP 47 far 0 89 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 6882 from cnoeabs.peaks (2.85, 3.58, 48.06 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: HB2 ASN 79 + HA2 GLY 48 OK 97 97 100 100 3.0-4.3 6888/1.8=80, 1.8/7373=65...(15) HG CYS 52 - HA2 GLY 48 far 10 100 10 - 4.8-8.9 HB2 TYR 67 - HA2 GLY 48 far 0 93 0 - 5.8-8.6 HB3 TYR 67 - HA2 GLY 48 far 0 93 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 6883 from cnoeabs.peaks (2.15, 3.58, 48.06 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 80 + HA2 GLY 48 OK 97 97 100 100 2.2-3.9 8350/1.8=69, 1.8/6885=57...(14) Violated in 0 structures by 0.00 A. Peak 6884 from cnoeabs.peaks (1.26, 3.58, 48.06 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 80 + HA2 GLY 48 OK 99 99 100 100 3.2-4.6 2.1/6883=70, 7395/3.0=66...(15) QG2 ILE 80 + HA2 GLY 48 OK 90 100 90 100 3.9-6.0 8351/1.8=80, 3.2/6883=59...(16) HG LEU 77 - HA2 GLY 48 far 0 60 0 - 6.7-8.7 HG LEU 54 - HA2 GLY 48 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6885 from cnoeabs.peaks (0.88, 3.58, 48.06 ppm; 4.94 A): 2 out of 5 assignments used, quality = 0.99: HG13 ILE 80 + HA2 GLY 48 OK 99 99 100 100 2.2-5.1 1.8/6883=79, 8349/1.8=64...(12) QG1 VAL 49 + HA2 GLY 48 OK 44 99 45 98 5.7-6.1 991/3.6=84, 2.1/6907=36...(9) QD2 LEU 114 - HA2 GLY 48 far 0 73 0 - 6.8-9.2 QD2 LEU 55 - HA2 GLY 48 far 0 63 0 - 8.3-9.6 QD2 LEU 41 - HA2 GLY 48 far 0 95 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 6886 from cnoeabs.peaks (0.61, 3.58, 48.06 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 51 + HA2 GLY 48 OK 97 97 100 99 2.2-4.2 6891/1.8=78, 6935=74...(9) QG2 VAL 26 - HA2 GLY 48 far 0 95 0 - 8.6-10.0 QG1 VAL 26 - HA2 GLY 48 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6887 from cnoeabs.peaks (3.87, 4.25, 48.06 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASN 79 + HA3 GLY 48 OK 93 93 100 100 2.0-3.4 7374=88, 1.8/6888=79...(12) HA ARG 53 - HA3 GLY 48 far 0 87 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6888 from cnoeabs.peaks (2.85, 4.25, 48.06 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HB2 ASN 79 + HA3 GLY 48 OK 100 100 100 100 3.1-4.5 1.8/6887=76, 7375=75...(16) HG CYS 52 - HA3 GLY 48 far 10 100 10 - 5.0-8.8 HB2 CYS 76 - HA3 GLY 48 far 0 60 0 - 5.6-7.5 HB2 TYR 67 - HA3 GLY 48 far 0 98 0 - 6.5-8.8 HB3 TYR 67 - HA3 GLY 48 far 0 98 0 - 8.3-10.5 Violated in 1 structures by 0.01 A. Peak 6889 from cnoeabs.peaks (2.16, 4.25, 48.06 ppm; 5.25 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 80 + HA3 GLY 48 OK 100 100 100 100 2.0-3.8 8350=91, 6883/1.8=85...(14) HB VAL 49 + HA3 GLY 48 OK 56 60 100 94 5.5-5.9 990/3.6=53, 6877/3.0=34...(7) Violated in 0 structures by 0.00 A. Peak 6890 from cnoeabs.peaks (1.27, 4.25, 48.06 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + HA3 GLY 48 OK 100 100 100 100 3.3-4.1 6878/3.0=76, 2.1/8350=70...(13) QG2 ILE 80 + HA3 GLY 48 OK 100 100 100 100 4.1-5.3 8351=97, 4.0/7407=64...(15) HG LEU 54 - HA3 GLY 48 far 0 93 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 6891 from cnoeabs.peaks (0.61, 4.25, 48.06 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 51 + HA3 GLY 48 OK 97 97 100 100 2.1-3.7 6935/1.8=92, 6881/3.0=66...(10) QG2 VAL 26 - HA3 GLY 48 far 0 95 0 - 8.3-10.3 QG1 VAL 26 - HA3 GLY 48 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 6892 from cnoeabs.peaks (0.88, 4.25, 48.06 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.98: HG13 ILE 80 + HA3 GLY 48 OK 96 96 100 100 2.4-4.0 1.8/8350=76, 3.2/8351=72...(14) QG1 VAL 49 + HA3 GLY 48 OK 54 100 55 99 5.8-6.1 991/3.6=89, ~6907=34...(9) QD2 LEU 114 - HA3 GLY 48 far 0 60 0 - 6.8-8.9 QD2 LEU 41 - HA3 GLY 48 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 6893 from cnoeabs.peaks (3.86, 3.58, 48.06 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.79: HB3 ASN 79 + HA2 GLY 48 OK 71 71 100 100 1.9-3.6 1.8/6882=86, 6887/1.8=80...(12) HA LEU 77 + HA2 GLY 48 OK 29 81 70 52 4.7-6.5 8340/6883=31...(3) HA ARG 53 - HA2 GLY 48 far 0 60 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6895 from cnoeabs.peaks (8.40, 4.25, 48.06 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.91: H ILE 80 + HA3 GLY 48 OK 71 71 100 100 3.3-4.7 7407=70, 3.0/8512=62...(11) H LEU 51 + HA3 GLY 48 OK 69 76 100 91 3.4-4.9 4.8/6891=51, 8278/3.0=46...(5) Violated in 0 structures by 0.00 A. Peak 6897 from cnoeabs.peaks (2.85, 3.26, 68.05 ppm; 4.51 A): 2 out of 5 assignments used, quality = 1.00: HB2 ASN 79 + HA VAL 49 OK 99 100 100 100 2.6-3.7 3.5/6911=50, 6898/3.0=41...(20) HG CYS 52 + HA VAL 49 OK 47 100 50 94 2.8-6.4 3.4/6041=56, 3.4/6038=55...(8) HB2 TYR 67 - HA VAL 49 far 15 99 15 - 4.3-6.6 HB3 TYR 67 - HA VAL 49 far 5 99 5 - 5.4-7.8 HB2 CYS 76 - HA VAL 49 far 0 63 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 6899 from cnoeabs.peaks (4.22, 3.26, 68.05 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.85: HA VAL 66 + HA VAL 49 OK 64 100 65 99 3.9-6.7 3.2/7185=76, 3.2/6900=75...(12) HA3 GLY 48 + HA VAL 49 OK 59 63 100 94 4.4-4.9 ~1457=43, ~211=42...(11) HA CYS 52 - HA VAL 49 far 10 100 10 - 5.7-6.3 HA VAL 26 - HA VAL 49 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 6900 from cnoeabs.peaks (0.76, 3.26, 68.05 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 66 + HA VAL 49 OK 97 97 100 100 2.5-4.4 7188=75, 2.1/7185=74...(15) QG2 ILE 63 - HA VAL 49 far 0 100 0 - 5.7-7.2 Violated in 1 structures by 0.01 A. Peak 6901 from cnoeabs.peaks (0.68, 3.26, 68.05 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 66 + HA VAL 49 OK 96 96 100 100 2.0-4.4 7185=96, 2.1/6900=71...(15) QD2 LEU 54 - HA VAL 49 far 0 76 0 - 8.3-9.1 Violated in 3 structures by 0.02 A. Peak 6902 from cnoeabs.peaks (3.10, 0.88, 21.00 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 53 + QG1 VAL 49 OK 97 97 100 100 1.9-4.2 6971=91, 1.8/6968=78...(12) HB3 CYS 52 + QG1 VAL 49 OK 80 97 85 97 3.8-5.8 6041/3030=46...(15) HB3 CYS 76 - QG1 VAL 49 far 0 98 0 - 7.5-8.8 HD3 ARG 57 - QG1 VAL 49 far 0 85 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 6903 from cnoeabs.peaks (1.82, 0.88, 21.00 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.99: HG3 ARG 53 + QG1 VAL 49 OK 99 100 100 99 2.1-4.2 1.8/6904=63, 3.0/6968=57...(10) HB2 GLU 69 - QG1 VAL 49 far 0 97 0 - 6.8-8.2 HG13 ILE 63 - QG1 VAL 49 far 0 100 0 - 7.1-9.6 HB3 ARG 57 - QG1 VAL 49 far 0 97 0 - 8.4-11.4 HG2 GLU 75 - QG1 VAL 49 far 0 97 0 - 9.8-11.2 Violated in 2 structures by 0.03 A. Peak 6904 from cnoeabs.peaks (1.60, 0.88, 21.00 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: HG2 ARG 53 + QG1 VAL 49 OK 97 97 100 100 2.1-4.4 1.8/6903=88, 3.0/6968=69...(10) HG12 ILE 63 - QG1 VAL 49 far 0 100 0 - 7.0-9.6 HG2 ARG 57 - QG1 VAL 49 far 0 83 0 - 7.5-11.2 HG2 ARG 81 - QG1 VAL 49 far 0 83 0 - 9.9-13.9 Violated in 1 structures by 0.00 A. Peak 6905 from cnoeabs.peaks (4.19, 0.88, 21.00 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.90: HA PRO 68 + QG1 VAL 49 OK 90 100 100 90 1.9-2.9 7223/8494=33...(11) HA VAL 66 - QG1 VAL 49 far 0 76 0 - 4.7-7.2 HA VAL 26 - QG1 VAL 49 far 0 60 0 - 5.1-6.4 HA CYS 52 - QG1 VAL 49 far 0 57 0 - 6.2-6.6 HA GLU 56 - QG1 VAL 49 far 0 76 0 - 9.0-9.9 HA ILE 22 - QG1 VAL 49 far 0 73 0 - 9.7-11.1 HA SER 78 - QG1 VAL 49 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6906 from cnoeabs.peaks (3.46, 0.92, 23.68 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 70 + QG2 VAL 49 OK 100 100 100 100 3.0-4.0 7263=84, 1.8/7262=67...(9) HB2 SER 44 - QG2 VAL 49 far 0 100 0 - 7.0-9.0 Violated in 8 structures by 0.07 A. Peak 6907 from cnoeabs.peaks (3.60, 0.92, 23.68 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 70 + QG2 VAL 49 OK 97 97 100 100 2.6-3.3 7262=97, 1.8/6906=92...(14) HA2 GLY 48 + QG2 VAL 49 OK 81 87 100 93 4.0-4.9 3.6/992=70, 3.0/6880=23...(12) HA GLU 75 - QG2 VAL 49 far 0 92 0 - 6.8-8.0 HA VAL 115 - QD1 LEU 117 far 0 65 0 - 7.0-7.4 HA LEU 111 - QD1 LEU 117 far 0 77 0 - 9.3-10.1 HA VAL 115 - QD1 LEU 55 far 0 75 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 6908 from cnoeabs.peaks (4.18, 0.92, 23.68 ppm; 4.01 A): 2 out of 10 assignments used, quality = 1.00: HA PRO 68 + QG2 VAL 49 OK 99 100 100 99 1.9-3.4 6905/2.1=82, 320/7240=51...(10) HA GLU 56 + QD1 LEU 55 OK 69 75 100 92 3.4-4.2 ~254=34, 3752/2.1=32...(13) HA VAL 66 - QG2 VAL 49 far 3 60 5 - 4.8-6.7 HA GLU 56 - QD1 LEU 117 far 0 65 0 - 5.8-6.9 HA3 GLY 61 - QD1 LEU 55 far 0 87 0 - 7.1-8.2 HA ARG 92 - QD1 LEU 55 far 0 90 0 - 7.6-8.7 HA ARG 92 - QD1 LEU 117 far 0 80 0 - 8.1-8.6 HA SER 78 - QG2 VAL 49 far 0 87 0 - 8.4-9.2 HA LEU 126 - QD1 LEU 117 far 0 53 0 - 8.8-11.3 HA VAL 66 - QD1 LEU 55 far 0 48 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 6909 from cnoeabs.peaks (2.04, 0.92, 23.68 ppm; 3.45 A): 1 out of 17 assignments used, quality = 0.79: HG3 PRO 70 + QG2 VAL 49 OK 79 100 80 99 2.7-4.8 2.3/6906=64, 1.8/8280=61...(10) HB2 ARG 57 - QD1 LEU 117 far 0 41 0 - 5.4-6.5 HB2 ARG 57 - QD1 LEU 55 far 0 48 0 - 5.6-6.6 HB2 GLU 56 - QD1 LEU 55 far 0 89 0 - 5.7-6.3 HB ILE 63 - QD1 LEU 55 far 0 67 0 - 5.8-7.0 HB3 ARG 53 - QG2 VAL 49 far 0 78 0 - 6.1-7.5 HB2 GLU 56 - QD1 LEU 117 far 0 79 0 - 6.9-8.4 HG3 PRO 60 - QD1 LEU 55 far 0 89 0 - 7.3-8.0 HB3 ARG 53 - QD1 LEU 55 far 0 65 0 - 8.1-8.5 HG2 GLU 64 - QD1 LEU 55 far 0 48 0 - 8.2-12.1 HB3 ARG 53 - QD1 LEU 117 far 0 55 0 - 8.4-9.4 HB ILE 63 - QD1 LEU 117 far 0 57 0 - 8.6-10.1 HG3 PRO 60 - QD1 LEU 117 far 0 79 0 - 8.7-9.7 HB2 GLU 56 - QG2 VAL 49 far 0 100 0 - 8.9-10.9 HB ILE 63 - QG2 VAL 49 far 0 81 0 - 9.2-10.8 HB3 ARG 81 - QG2 VAL 49 far 0 98 0 - 9.8-12.1 HB3 ARG 81 - QD1 LEU 55 far 0 86 0 - 9.9-11.9 Violated in 18 structures by 0.59 A. Peak 6911 from cnoeabs.peaks (8.11, 3.26, 68.05 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 79 + HA VAL 49 OK 100 100 100 100 3.8-5.1 7383/3031=86...(14) H LEU 55 - HA VAL 49 far 0 98 0 - 8.0-8.7 Violated in 3 structures by 0.00 A. Peak 6912 from cnoeabs.peaks (7.40, 0.92, 23.68 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.98: HD21 ASN 79 + QG2 VAL 49 OK 98 98 100 100 2.6-3.9 7381=97, 1.7/7383=76...(18) H SER 72 - QG2 VAL 49 far 0 78 0 - 6.8-9.2 H GLU 75 - QG2 VAL 49 far 0 100 0 - 7.5-8.8 HE21 GLN 16 - QD1 LEU 117 far 0 49 0 - 8.3-13.8 H PHE 96 - QD1 LEU 117 far 0 79 0 - 9.1-10.1 H PHE 96 - QD1 LEU 55 far 0 89 0 - 9.5-10.6 Violated in 7 structures by 0.01 A. Peak 6913 from cnoeabs.peaks (0.89, 3.39, 66.83 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.97: QG1 VAL 49 + HA VAL 50 OK 97 97 100 100 3.2-3.8 8279=97, 8493/3063=72...(16) QG2 VAL 49 - HA VAL 50 far 0 63 0 - 5.3-5.3 QD2 LEU 41 - HA VAL 50 far 0 100 0 - 8.0-10.1 HG13 ILE 80 - HA VAL 50 far 0 76 0 - 8.8-10.1 QD1 LEU 117 - HA VAL 50 far 0 89 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 6914 from cnoeabs.peaks (1.60, 3.39, 66.83 ppm; 5.05 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 53 + HA VAL 50 OK 100 100 100 100 2.0-5.3 8291=99, 1.8/8288=87...(15) HG LEU 51 - HA VAL 50 far 0 60 0 - 6.0-6.3 HG2 ARG 57 - HA VAL 50 far 0 71 0 - 6.6-10.6 HG12 ILE 63 - HA VAL 50 far 0 100 0 - 8.3-11.0 Violated in 2 structures by 0.02 A. Peak 6915 from cnoeabs.peaks (2.18, 3.39, 66.83 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 49 + HA VAL 50 OK 99 99 100 100 4.0-4.3 2.1/8279=86, 216/3.0=80...(9) HB VAL 26 + HA VAL 50 OK 90 90 100 100 2.5-3.5 8535/3.2=76...(16) HG12 ILE 80 - HA VAL 50 far 0 90 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 6916 from cnoeabs.peaks (3.09, 3.39, 66.83 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.97: HD3 ARG 53 + HA VAL 50 OK 95 100 95 100 3.3-6.0 8290=97, 1.8/8289=80...(12) HB3 CYS 52 + HA VAL 50 OK 45 78 65 88 5.0-7.3 4.4/1620=56, 4.0/1614=44...(6) Violated in 1 structures by 0.02 A. Peak 6917 from cnoeabs.peaks (6.76, 0.57, 21.11 ppm; 4.87 A): 2 out of 6 assignments used, quality = 1.00: H LEU 27 + QG1 VAL 50 OK 100 100 100 100 3.3-4.5 3.0/6926=78, 4.4/6531=72...(13) HZ PHE 107 + QD2 LEU 45 OK 62 78 80 100 3.2-6.0 4780/2.1=95, ~4797=69...(11) HE21 GLN 42 - QD2 LEU 45 far 0 76 0 - 6.1-8.5 H LEU 27 - QD2 LEU 45 far 0 78 0 - 6.7-9.9 HZ PHE 107 - QG1 VAL 50 far 0 100 0 - 7.5-9.5 HE21 GLN 42 - QG1 VAL 50 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 6918 from cnoeabs.peaks (8.25, 1.13, 23.11 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 49 + QG2 VAL 50 OK 100 100 100 100 4.1-4.5 991/8493=80, 6896=80...(5) H GLU 69 - QG2 VAL 50 far 0 97 0 - 8.8-9.8 H TRP 20 - QG2 VAL 50 far 0 68 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 6919 from cnoeabs.peaks (8.53, 1.13, 23.11 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.95: H ARG 53 + QG2 VAL 50 OK 88 90 100 97 4.9-5.4 1620/3063=62...(7) H GLU 28 + QG2 VAL 50 OK 58 60 100 97 3.8-4.7 3.6/6924=65, 6543=59...(5) H LEU 41 - QG2 VAL 50 far 0 93 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 6920 from cnoeabs.peaks (0.92, 0.57, 21.11 ppm; 3.03 A): 2 out of 20 assignments used, quality = 1.00: QD1 LEU 27 + QG1 VAL 50 OK 99 100 100 99 2.5-3.4 6531=87, 2.1/6560=37...(16) QD2 LEU 27 + QG1 VAL 50 OK 99 100 100 99 3.0-3.9 2.1/6531=59, 6526/2.1=45...(18) QD1 LEU 41 - QD2 LEU 45 poor 14 72 20 - 2.9-5.7 QD2 LEU 27 - QD2 LEU 45 far 4 78 5 - 3.6-5.8 QD1 LEU 27 - QD2 LEU 45 far 0 77 0 - 4.1-6.4 QD1 LEU 41 - QG1 VAL 50 far 0 97 0 - 4.5-7.5 HB2 GLN 42 - QD2 LEU 45 far 0 77 0 - 4.5-7.1 QG2 VAL 49 - QG1 VAL 50 far 0 100 0 - 5.9-6.1 QG2 VAL 115 - QD2 LEU 45 far 0 78 0 - 6.2-7.8 QG2 ILE 22 - QG1 VAL 50 far 0 100 0 - 6.5-7.4 QG2 VAL 49 - QD2 LEU 45 far 0 78 0 - 6.6-8.5 QD1 LEU 117 - QD2 LEU 45 far 0 71 0 - 7.1-7.9 QD1 LEU 117 - QG1 VAL 50 far 0 96 0 - 7.6-8.3 QD1 ILE 63 - QG1 VAL 50 far 0 83 0 - 7.6-8.5 QD1 ILE 63 - QD2 LEU 45 far 0 58 0 - 7.6-9.3 QD1 LEU 55 - QD2 LEU 45 far 0 68 0 - 7.9-9.2 QD1 LEU 55 - QG1 VAL 50 far 0 93 0 - 8.1-8.4 QG2 ILE 22 - QD2 LEU 45 far 0 78 0 - 8.7-10.6 HB2 GLN 42 - QG1 VAL 50 far 0 100 0 - 8.9-10.3 QG2 VAL 115 - QG1 VAL 50 far 0 100 0 - 9.0-9.8 Violated in 2 structures by 0.01 A. Peak 6921 from cnoeabs.peaks (1.02, 0.57, 21.11 ppm; 3.44 A): 3 out of 10 assignments used, quality = 0.98: HB3 LEU 27 + QG1 VAL 50 OK 93 93 100 99 1.8-2.4 3.1/6531=56, 3.0/6560=42...(15) QD2 LEU 101 + QD2 LEU 45 OK 71 72 100 99 2.7-3.7 8153=59, 2.1/8154=46...(20) HB3 LEU 21 + QG1 VAL 50 OK 24 60 55 73 3.3-4.8 3.1/6511=40, ~8281=17...(9) HB3 LEU 27 - QD2 LEU 45 far 0 68 0 - 4.4-7.4 HB3 LEU 21 - QD2 LEU 45 far 0 40 0 - 5.1-7.4 QD2 LEU 101 - QG1 VAL 50 far 0 97 0 - 6.0-6.7 QD1 LEU 58 - QG1 VAL 50 far 0 85 0 - 7.3-8.0 QD1 LEU 58 - QD2 LEU 45 far 0 60 0 - 7.4-8.8 QD2 LEU 58 - QG1 VAL 50 far 0 65 0 - 7.5-8.3 QD2 LEU 58 - QD2 LEU 45 far 0 44 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 6922 from cnoeabs.peaks (0.90, 1.13, 23.11 ppm; 3.00 A): 2 out of 9 assignments used, quality = 0.92: QD1 LEU 27 + QG2 VAL 50 OK 72 76 100 95 2.0-3.1 2.1/6526=44, 6531/2.1=44...(14) QG1 VAL 49 + QG2 VAL 50 OK 71 81 100 88 3.0-3.5 8493=52, 4.3/997=27...(9) QD2 LEU 27 - QG2 VAL 50 far 8 83 10 - 3.9-4.9 QG2 VAL 49 - QG2 VAL 50 far 0 89 0 - 4.0-4.5 QD2 LEU 41 - QG2 VAL 50 far 0 93 0 - 5.7-7.3 QD1 LEU 41 - QG2 VAL 50 far 0 60 0 - 5.8-8.5 QG2 ILE 22 - QG2 VAL 50 far 0 81 0 - 7.2-7.9 HB2 GLN 42 - QG2 VAL 50 far 0 93 0 - 9.2-10.4 QD1 LEU 117 - QG2 VAL 50 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6923 from cnoeabs.peaks (2.19, 1.13, 23.11 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 49 + QG2 VAL 50 OK 99 100 100 99 2.9-3.3 2.1/8493=82, 216/997=57...(7) HB VAL 26 + QG2 VAL 50 OK 98 100 100 98 3.7-4.2 8535/2.1=75, 2.1/8282=44...(11) HG12 ILE 80 - QG2 VAL 50 far 0 63 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6924 from cnoeabs.peaks (4.55, 1.13, 23.11 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 27 + QG2 VAL 50 OK 93 95 100 98 2.6-3.4 6926/2.1=66, 4.0/6526=50...(10) HA GLU 69 - QG2 VAL 50 far 0 57 0 - 8.1-9.3 HA ASN 79 - QG2 VAL 50 far 0 100 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 6926 from cnoeabs.peaks (4.55, 0.57, 21.11 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.94: HA LEU 27 + QG1 VAL 50 OK 94 95 100 100 2.4-3.8 6924/2.1=77...(10) HA LEU 27 - QD2 LEU 45 far 0 69 0 - 5.8-9.2 HA ASN 79 - QD2 LEU 45 far 0 78 0 - 8.6-10.6 HA THR 95 - QD2 LEU 45 far 0 78 0 - 8.7-10.4 HA ASN 79 - QG1 VAL 50 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 6928 from cnoeabs.peaks (0.71, 0.16, 21.80 ppm; 3.13 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 54 + QD2 LEU 51 OK 81 100 100 81 2.3-3.5 8425/3096=34...(10) QD1 LEU 114 + QD2 LEU 51 OK 69 96 95 75 3.3-4.2 2.1/6929=62, 7947=16...(5) QG1 VAL 66 - QD2 LEU 51 far 0 90 0 - 7.1-8.9 QD2 LEU 111 - QD2 LEU 51 far 0 81 0 - 7.7-8.8 QD1 LEU 77 - QD2 LEU 51 far 0 76 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 6929 from cnoeabs.peaks (0.85, 0.16, 21.80 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.86: QD2 LEU 114 + QD2 LEU 51 OK 86 100 100 87 2.0-2.7 7946=53, 2.1/6928=30...(10) HG13 ILE 80 - QD2 LEU 51 far 0 78 0 - 4.3-6.3 QD2 LEU 55 - QD2 LEU 51 far 0 100 0 - 5.0-5.7 QD1 LEU 93 - QD2 LEU 51 far 0 87 0 - 6.5-7.3 QD1 LEU 59 - QD2 LEU 51 far 0 100 0 - 7.8-10.9 HB2 ASN 118 - QD2 LEU 51 far 0 71 0 - 8.5-10.9 QG1 VAL 115 - QD2 LEU 51 far 0 89 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6930 from cnoeabs.peaks (1.01, 0.16, 21.80 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 101 + QD2 LEU 51 OK 78 78 100 99 2.9-3.5 7710/2.1=76...(15) QD1 LEU 101 + QD2 LEU 51 OK 72 73 100 98 4.3-5.1 ~7710=65, 7707/2.1=36...(14) QD1 LEU 58 - QD2 LEU 51 far 0 99 0 - 6.7-7.6 HB3 LEU 27 - QD2 LEU 51 far 0 100 0 - 7.0-7.9 QD2 LEU 58 - QD2 LEU 51 far 0 90 0 - 8.3-9.0 QG1 VAL 18 - QD2 LEU 51 far 0 71 0 - 8.9-9.4 QG1 VAL 120 - QD2 LEU 51 far 0 81 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 6931 from cnoeabs.peaks (1.15, 0.16, 21.80 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.94: QD2 LEU 117 + QD2 LEU 51 OK 78 96 100 81 4.0-4.7 8554/6929=50...(5) HB3 LEU 54 + QD2 LEU 51 OK 73 98 80 92 4.3-5.5 1.8/6934=65...(4) QG2 VAL 50 - QD2 LEU 51 far 0 96 0 - 5.8-6.0 QG2 VAL 120 - QD2 LEU 51 far 0 73 0 - 8.3-8.9 Violated in 1 structures by 0.00 A. Peak 6932 from cnoeabs.peaks (1.28, 0.16, 21.80 ppm; 4.81 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 80 + QD2 LEU 51 OK 96 97 100 99 3.3-3.9 7403/2.1=92, ~7423=48...(13) HG LEU 54 + QD2 LEU 51 OK 91 100 100 91 4.3-5.6 3.0/6934=66, 2.1/6928=54...(4) QD1 ILE 80 + QD2 LEU 51 OK 87 97 100 90 4.9-5.3 ~7403=51, 7418/6930=32...(8) QG2 THR 116 - QD2 LEU 51 far 0 98 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6933 from cnoeabs.peaks (1.97, 0.16, 21.80 ppm; 4.60 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 45 + QD2 LEU 51 OK 98 100 100 98 2.1-5.0 2.1/6842=59, 6841=44...(13) HG LEU 114 + QD2 LEU 51 OK 98 99 100 99 4.3-5.1 2.1/6929=97, 2.1/6928=45...(9) HB2 LEU 55 - QD2 LEU 51 lone 5 60 90 9 4.8-5.8 7001/6940=8 HB2 LEU 41 - QD2 LEU 51 far 0 97 0 - 6.1-7.9 HB2 LYS 46 - QD2 LEU 51 far 0 68 0 - 7.5-8.8 HB3 ARG 85 - QD2 LEU 51 far 0 73 0 - 8.9-11.0 HB2 ARG 85 - QD2 LEU 51 far 0 73 0 - 8.9-10.6 HB2 GLU 94 - QD2 LEU 51 far 0 68 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6934 from cnoeabs.peaks (2.32, 0.16, 21.80 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.94: HB2 LEU 54 + QD2 LEU 51 OK 94 99 100 94 3.4-4.4 6052/3096=71...(5) HB3 GLU 82 - QD2 LEU 51 far 0 92 0 - 6.7-8.1 HB2 GLU 82 - QD2 LEU 51 far 0 92 0 - 6.8-9.0 HG3 GLU 56 - QD2 LEU 51 far 0 98 0 - 8.3-9.7 HB3 ASN 118 - QD2 LEU 51 far 0 63 0 - 8.6-10.5 HG2 PRO 70 - QD2 LEU 51 far 0 73 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 6935 from cnoeabs.peaks (3.60, 0.62, 26.19 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.68: HA2 GLY 48 + QD1 LEU 51 OK 68 76 100 89 2.2-4.2 1.8/6891=54, 3.0/6881=49...(4) HA LEU 111 - QD1 LEU 51 far 0 100 0 - 7.3-8.5 HD2 PRO 70 - QD1 LEU 51 far 0 99 0 - 8.9-10.0 HA GLU 75 - QD1 LEU 51 far 0 83 0 - 9.2-10.2 Violated in 1 structures by 0.01 A. Peak 6936 from cnoeabs.peaks (3.21, 0.45, 39.13 ppm; 5.17 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 83 + HB3 LEU 51 OK 100 100 100 100 2.2-3.0 7474=100, 2.5/6938=75...(6) HA GLN 42 - HB3 LEU 51 far 0 100 0 - 9.1-10.3 HD2 ARG 81 - HB3 LEU 51 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 6937 from cnoeabs.peaks (3.20, 1.42, 39.13 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 83 + HB2 LEU 51 OK 98 99 100 99 3.8-4.7 7474/1.8=85, 7473/3.1=70...(7) HD2 ARG 53 - HB2 LEU 51 far 0 71 0 - 6.4-9.5 HA GLN 42 - HB2 LEU 51 far 0 96 0 - 8.2-9.5 HD2 ARG 81 - HB2 LEU 51 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 6938 from cnoeabs.peaks (7.12, 0.45, 39.13 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 83 + HB3 LEU 51 OK 94 100 100 94 3.2-3.9 2.5/7474=72, ~6937=51...(5) HE ARG 53 - HB3 LEU 51 far 0 81 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 6939 from cnoeabs.peaks (7.21, 0.16, 21.80 ppm; 4.49 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 107 - QD2 LEU 51 far 0 78 0 - 6.2-7.6 QD TYR 102 - QD2 LEU 51 far 0 95 0 - 8.0-8.9 QE PHE 40 - QD2 LEU 51 far 0 97 0 - 9.3-10.1 QD TYR 67 - QD2 LEU 51 far 0 97 0 - 9.8-10.8 HE ARG 81 - QD2 LEU 51 far 0 63 0 - 9.8-12.0 Violated in 20 structures by 1.95 A. Peak 6940 from cnoeabs.peaks (7.09, 0.16, 21.80 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.99: HZ PHE 96 + QD2 LEU 51 OK 98 99 100 99 2.3-3.5 4732/2.1=76...(12) QD PHE 83 + QD2 LEU 51 OK 59 68 100 86 2.0-3.4 6981/6928=28, ~7473=27...(9) Violated in 0 structures by 0.00 A. Peak 6941 from cnoeabs.peaks (7.22, 0.62, 26.19 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.76: QE PHE 96 + QD1 LEU 51 OK 76 76 100 100 3.0-4.1 4725=80, 2.2/4732=73...(11) QD TYR 102 - QD1 LEU 51 far 0 100 0 - 5.7-6.7 QD TYR 67 - QD1 LEU 51 far 0 78 0 - 8.1-9.1 QE PHE 40 - QD1 LEU 51 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6942 from cnoeabs.peaks (7.09, 0.62, 26.19 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: HZ PHE 96 + QD1 LEU 51 OK 98 99 100 100 2.2-3.3 4732=84, 2.2/4725=57...(12) QD PHE 83 + QD1 LEU 51 OK 57 68 100 83 2.8-4.3 2.5/7473=36, 6940/2.1=25...(9) Violated in 0 structures by 0.00 A. Peak 6943 from cnoeabs.peaks (7.11, 4.22, 65.82 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 83 + HA CYS 52 OK 94 98 100 96 2.3-4.1 7131/7146=67...(4) HZ PHE 96 - HA CYS 52 far 0 71 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 6947 from cnoeabs.peaks (0.94, 4.22, 65.82 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 63 + HA CYS 52 OK 100 100 100 100 2.4-3.3 7146=99, 7147/3.0=51...(22) QD1 LEU 55 - HA CYS 52 far 0 100 0 - 5.2-5.9 QD1 LEU 117 - HA CYS 52 far 0 63 0 - 6.1-7.8 QG2 VAL 49 - HA CYS 52 far 0 89 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 6948 from cnoeabs.peaks (0.76, 4.22, 65.82 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 63 + HA CYS 52 OK 100 100 100 100 3.4-4.7 3518/7146=75...(17) QG2 VAL 66 + HA CYS 52 OK 97 97 100 100 3.8-4.8 7191/3.0=70, 7189/3.0=61...(15) QD1 LEU 84 - HA CYS 52 far 0 92 0 - 7.7-8.7 QD1 LEU 91 - HA CYS 52 far 0 85 0 - 7.8-9.2 QD2 LEU 93 - HA CYS 52 far 0 99 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 6949 from cnoeabs.peaks (0.91, 2.45, 27.40 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.65: QD1 ILE 63 + HB2 CYS 52 OK 65 65 100 100 2.1-4.6 3.2/7142=73, 7146/3.0=54...(19) QG2 VAL 49 - HB2 CYS 52 far 5 99 5 - 5.0-6.9 QD1 LEU 55 - HB2 CYS 52 far 0 81 0 - 6.2-8.1 QD1 LEU 117 - HB2 CYS 52 far 0 100 0 - 7.9-9.8 QD1 LEU 27 - HB2 CYS 52 far 0 96 0 - 9.9-11.4 Violated in 1 structures by 0.00 A. Peak 6950 from cnoeabs.peaks (0.76, 2.45, 27.40 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 63 + HB2 CYS 52 OK 100 100 100 100 2.0-4.1 7142=97, 7144/1.8=61...(20) QG2 VAL 66 + HB2 CYS 52 OK 90 90 100 100 1.9-3.5 7191=90, 7189/1.8=59...(16) QD1 LEU 84 - HB2 CYS 52 far 0 98 0 - 8.2-10.2 QD1 LEU 91 - HB2 CYS 52 far 0 95 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 6951 from cnoeabs.peaks (0.92, 3.12, 27.40 ppm; 4.93 A): 2 out of 5 assignments used, quality = 0.97: QG2 VAL 49 + HB3 CYS 52 OK 84 100 85 99 4.8-6.3 3031/6041=70, ~6038=48...(9) QD1 ILE 63 + HB3 CYS 52 OK 81 81 100 100 3.2-5.0 6949/1.8=87, 7151=80...(18) QD1 LEU 55 - HB3 CYS 52 far 0 92 0 - 7.2-8.2 QD1 LEU 117 - HB3 CYS 52 far 0 97 0 - 8.6-10.1 QD1 LEU 27 - HB3 CYS 52 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 6952 from cnoeabs.peaks (0.76, 3.12, 27.40 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 63 + HB3 CYS 52 OK 100 100 100 100 3.0-4.6 7144=82, 7142/1.8=82...(19) QG2 VAL 66 + HB3 CYS 52 OK 90 90 100 100 1.9-3.1 7189=82, 7191/1.8=75...(20) QD1 LEU 84 - HB3 CYS 52 far 0 98 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 6953 from cnoeabs.peaks (0.68, 3.12, 27.40 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 66 + HB3 CYS 52 OK 96 96 100 100 2.4-4.9 2.1/7189=83, 7182/1.8=81...(18) QD2 LEU 54 - HB3 CYS 52 far 0 76 0 - 7.3-7.9 Violated in 1 structures by 0.01 A. Peak 6954 from cnoeabs.peaks (2.85, 2.45, 27.40 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HG CYS 52 + HB2 CYS 52 OK 100 100 100 100 2.6-3.4 3.4=100 HB2 ASN 79 + HB2 CYS 52 OK 84 98 95 90 2.6-5.5 6955/1.8=39...(11) HB2 TYR 67 - HB2 CYS 52 far 0 95 0 - 6.8-9.9 HB3 TYR 67 - HB2 CYS 52 far 0 95 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 6955 from cnoeabs.peaks (2.85, 3.12, 27.40 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HG CYS 52 + HB3 CYS 52 OK 100 100 100 100 2.7-3.4 3.4=100 HB2 ASN 79 + HB3 CYS 52 OK 85 100 100 85 2.5-4.3 6954/1.8=31...(13) HB2 TYR 67 - HB3 CYS 52 far 0 99 0 - 5.9-8.8 HB3 TYR 67 - HB3 CYS 52 far 0 99 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 6956 from cnoeabs.peaks (2.86, 4.22, 65.82 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.99: HG CYS 52 + HA CYS 52 OK 99 100 100 99 2.4-4.5 4.6=92, 6946/3.0=51...(7) HB2 ASN 79 + HA CYS 52 OK 45 93 60 80 4.5-6.3 6946/3.0=32, 6955/3.0=29...(8) HB2 TYR 67 - HA CYS 52 far 0 87 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 6957 from cnoeabs.peaks (7.13, 3.18, 43.53 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 53 + HD2 ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 QD PHE 83 - HD2 ARG 81 far 0 44 0 - 6.9-10.2 QD PHE 83 - HD2 ARG 53 far 0 87 0 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 6958 from cnoeabs.peaks (7.14, 3.10, 43.53 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 53 + HD3 ARG 53 OK 100 100 100 100 2.3-2.9 2.9=100 QD PHE 83 - HD3 ARG 53 far 0 73 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 6959 from cnoeabs.peaks (6.51, 3.10, 43.53 ppm; 5.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 6964 from cnoeabs.peaks (0.61, 1.74, 29.79 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 26 + HB2 ARG 53 OK 100 100 100 100 1.9-3.4 8219=80, 2.1/8210=64...(18) QG2 VAL 26 + HB2 ARG 53 OK 84 93 90 100 4.1-4.7 2.1/8210=64, 2.1/8219=62...(16) QD1 LEU 51 - HB2 ARG 53 far 0 97 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 6965 from cnoeabs.peaks (0.62, 2.02, 29.79 ppm; 3.87 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 26 + HB3 ARG 53 OK 100 100 100 100 2.0-2.8 8219/1.8=70, 8217=63...(18) QG2 VAL 26 + HB3 ARG 53 OK 98 98 100 100 3.5-4.6 2.1/8217=48, ~8210=46...(17) QG1 VAL 26 - HB2 GLU 56 far 10 64 15 - 4.4-5.7 QG2 VAL 26 - HB2 GLU 56 far 0 61 0 - 6.5-8.0 QD1 LEU 45 - HB3 ARG 53 far 0 60 0 - 6.9-10.5 QD1 LEU 51 - HB3 ARG 53 far 0 99 0 - 7.6-9.1 QD1 LEU 51 - HB2 GLU 56 far 0 63 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 6966 from cnoeabs.peaks (0.60, 1.61, 27.58 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 26 + HG2 ARG 53 OK 99 99 100 100 3.7-4.6 6967/1.8=61, 8219/3.0=55...(23) QD1 LEU 51 + HG LEU 101 OK 80 82 100 97 3.6-4.1 7710/2.1=85, 3106=30...(7) QG2 VAL 26 - HG2 ARG 53 far 0 83 0 - 5.3-6.6 QD1 LEU 51 - HG2 ARG 53 far 0 89 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 6967 from cnoeabs.peaks (0.62, 1.83, 27.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 26 + HG3 ARG 53 OK 100 100 100 100 4.0-4.6 6969/3.0=66, 8219/3.0=65...(24) QG2 VAL 26 - HG3 ARG 53 far 5 98 5 - 5.1-6.5 QD1 LEU 51 - HG3 ARG 53 far 0 99 0 - 7.5-9.7 QD1 LEU 45 - HG3 ARG 53 far 0 60 0 - 7.5-11.9 Violated in 12 structures by 0.08 A. Peak 6968 from cnoeabs.peaks (0.88, 3.18, 43.53 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 49 + HD2 ARG 53 OK 98 99 100 99 2.8-4.5 6971/1.8=70, 6903/3.0=58...(9) HG13 ILE 80 - HD2 ARG 81 far 0 56 0 - 6.6-9.8 QD2 LEU 55 - HD2 ARG 53 far 0 65 0 - 6.8-9.6 QD2 LEU 55 - HD2 ARG 81 far 0 31 0 - 9.3-11.2 QD2 LEU 114 - HD2 ARG 53 far 0 76 0 - 9.3-11.5 HG13 ILE 80 - HD2 ARG 53 far 0 99 0 - 9.9-13.9 Violated in 10 structures by 0.14 A. Peak 6969 from cnoeabs.peaks (0.61, 3.18, 43.53 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.80: QG1 VAL 26 + HD2 ARG 53 OK 80 100 80 100 3.8-5.4 2.1/6974=58, 3.2/8428=55...(13) QG2 VAL 26 - HD2 ARG 53 far 0 97 0 - 5.9-7.2 QD1 LEU 51 - HD2 ARG 81 far 0 55 0 - 6.5-9.3 QD1 LEU 51 - HD2 ARG 53 far 0 99 0 - 7.7-10.3 Violated in 17 structures by 0.55 A. Peak 6970 from cnoeabs.peaks (1.12, 3.10, 43.53 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.82: QG2 VAL 50 + HD3 ARG 53 OK 82 97 85 99 4.3-7.2 3.2/8290=71...(10) QD2 LEU 117 - HD3 ARG 53 far 0 97 0 - 8.5-9.9 QG2 THR 62 - HD3 ARG 53 far 0 92 0 - 9.6-12.7 Violated in 12 structures by 0.37 A. Peak 6971 from cnoeabs.peaks (0.87, 3.10, 43.53 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 49 + HD3 ARG 53 OK 94 95 100 100 1.9-4.2 6968/1.8=78, 6903/3.0=59...(12) QD2 LEU 55 - HD3 ARG 53 far 0 81 0 - 7.3-10.0 QD2 LEU 114 - HD3 ARG 53 far 0 89 0 - 9.4-10.9 HG13 ILE 80 - HD3 ARG 53 far 0 100 0 - 9.5-13.2 Violated in 1 structures by 0.01 A. Peak 6972 from cnoeabs.peaks (0.59, 3.10, 43.53 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.68: QG1 VAL 26 + HD3 ARG 53 OK 56 87 65 100 3.3-5.5 2.1/6973=67, 3.2/8429=58...(15) QG1 VAL 50 + HD3 ARG 53 OK 27 63 45 96 4.7-7.0 2.1/6970=59, 3.2/8290=57...(8) QD1 LEU 51 - HD3 ARG 53 far 0 63 0 - 7.8-9.7 Violated in 9 structures by 0.30 A. Peak 6973 from cnoeabs.peaks (2.19, 3.10, 43.53 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.65: HB VAL 26 + HD3 ARG 53 OK 65 100 65 100 3.5-6.0 6974/1.8=72, 3.0/8429=65...(16) HB VAL 49 - HD3 ARG 53 poor 20 100 20 - 3.8-7.2 HG12 ILE 80 - HD3 ARG 53 far 0 63 0 - 9.5-13.3 Violated in 9 structures by 0.59 A. Peak 6974 from cnoeabs.peaks (2.18, 3.18, 43.53 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.54: HB VAL 26 + HD2 ARG 53 OK 54 97 55 100 4.7-6.4 2.1/6969=84, 6973/1.8=81...(14) HB VAL 49 - HD2 ARG 53 far 10 100 10 - 5.2-7.5 HG12 ILE 80 - HD2 ARG 81 far 0 38 0 - 7.1-9.1 Violated in 20 structures by 0.89 A. Peak 6975 from cnoeabs.peaks (7.72, 0.21, 22.86 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: H LEU 58 + QD1 LEU 54 OK 100 100 100 100 4.1-4.9 7054=99, 1049/7068=65...(15) H ASN 118 + QD1 LEU 54 OK 25 96 30 86 5.1-5.8 8017/6978=39...(7) H LEU 91 - QD1 LEU 54 far 0 78 0 - 9.7-10.9 H LEU 111 - QD1 LEU 54 far 0 71 0 - 10.0-10.9 Violated in 3 structures by 0.01 A. Peak 6976 from cnoeabs.peaks (7.58, 0.21, 22.86 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.96: H ARG 57 + QD1 LEU 54 OK 96 96 100 100 4.1-5.0 7033=70, 1639/3206=65...(14) H LYS 119 - QD1 LEU 54 far 0 92 0 - 7.0-7.5 H CYS 52 - QD1 LEU 54 far 0 97 0 - 7.0-7.5 H SER 113 - QD1 LEU 54 far 0 100 0 - 8.5-9.3 Violated in 10 structures by 0.08 A. Peak 6977 from cnoeabs.peaks (7.33, 0.21, 22.86 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 20 + QD1 LEU 54 OK 100 100 100 100 2.4-2.9 2.5/6978=70, 4654=67...(18) Violated in 0 structures by 0.00 A. Peak 6978 from cnoeabs.peaks (6.79, 0.21, 22.86 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + QD1 LEU 54 OK 100 100 100 100 2.3-2.9 4664/2.1=82, 2.5/6977=65...(21) Violated in 0 structures by 0.00 A. Peak 6979 from cnoeabs.peaks (6.88, 0.21, 22.86 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 20 + QD1 LEU 54 OK 99 99 100 100 2.8-3.5 2.4/6978=86, ~4664=64...(14) Violated in 0 structures by 0.00 A. Peak 6980 from cnoeabs.peaks (7.57, 0.71, 26.03 ppm; 4.66 A): 4 out of 9 assignments used, quality = 1.00: HE3 TRP 20 + QD2 LEU 54 OK 89 90 100 99 3.5-4.4 4.3/4664=63, 4641=60...(9) H SER 113 + QD1 LEU 114 OK 80 80 100 100 5.1-5.3 7957/2.1=77, 7929/2.1=69...(11) HE3 TRP 20 + QD1 LEU 114 OK 74 75 100 99 4.2-4.4 ~7949=57, ~4645=50...(9) H CYS 76 + QD1 LEU 77 OK 55 56 100 98 4.6-5.1 1479/1144=63...(9) H CYS 52 - QD2 LEU 54 far 0 99 0 - 5.6-6.4 H ARG 57 - QD2 LEU 54 far 0 63 0 - 6.0-6.6 H SER 113 - QD2 LEU 54 far 0 95 0 - 6.7-7.2 H CYS 52 - QD1 LEU 114 far 0 87 0 - 7.9-8.9 H ARG 57 - QD1 LEU 114 far 0 50 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6981 from cnoeabs.peaks (7.09, 0.71, 26.03 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.49: QD PHE 83 + QD2 LEU 54 OK 49 81 100 61 3.4-4.8 6998/249=34...(4) HZ PHE 96 - QD1 LEU 114 far 0 80 0 - 5.5-6.7 QD PHE 83 - QD1 LEU 114 far 0 65 0 - 5.9-6.9 HZ PHE 96 - QD2 LEU 54 far 0 95 0 - 6.1-7.3 QD PHE 40 - QD1 LEU 114 far 0 52 0 - 6.5-7.4 QD PHE 40 - QD2 LEU 54 far 0 65 0 - 8.5-9.7 HZ PHE 96 - QD1 LEU 77 far 0 49 0 - 9.3-10.4 Violated in 12 structures by 0.37 A. Peak 6982 from cnoeabs.peaks (6.89, 0.71, 26.03 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: HZ3 TRP 20 + QD2 LEU 54 OK 100 100 100 100 2.3-3.2 2.4/4664=70, 6979/2.1=47...(17) HZ3 TRP 20 + QD1 LEU 114 OK 87 88 100 98 3.7-3.9 7949/2.1=67, 4821/3.1=41...(10) QE TYR 102 + QD1 LEU 77 OK 39 39 100 99 3.0-4.2 4762/2.1=54, ~4748=46...(14) HE22 GLN 103 - QD1 LEU 77 far 0 55 0 - 5.6-7.1 H LYS 46 - QD1 LEU 114 far 0 86 0 - 6.9-7.6 H LYS 46 - QD2 LEU 54 far 0 99 0 - 8.3-9.2 H LYS 46 - QD1 LEU 77 far 0 54 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 6983 from cnoeabs.peaks (6.78, 0.71, 26.03 ppm; 3.87 A): 1 out of 11 assignments used, quality = 0.98: HH2 TRP 20 + QD2 LEU 54 OK 98 98 100 100 2.7-3.4 4664=98, 6978/2.1=63...(18) HD22 ASN 99 - QD1 LEU 77 far 2 38 5 - 4.3-7.0 HH2 TRP 20 - QD1 LEU 114 far 0 84 0 - 5.4-5.6 H VAL 110 - QD1 LEU 114 far 0 87 0 - 6.2-6.6 H LEU 27 - QD2 LEU 54 far 0 65 0 - 6.4-7.5 QE TYR 67 - QD1 LEU 77 far 0 56 0 - 6.6-8.0 HE21 GLN 42 - QD1 LEU 114 far 0 68 0 - 6.9-9.3 H LEU 27 - QD1 LEU 114 far 0 52 0 - 8.1-9.0 H VAL 110 - QD2 LEU 54 far 0 100 0 - 9.0-9.7 HE21 GLN 42 - QD1 LEU 77 far 0 40 0 - 9.3-12.4 HE21 GLN 42 - QD2 LEU 54 far 0 83 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 6984 from cnoeabs.peaks (0.63, 0.21, 22.86 ppm; 2.99 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 26 + QD1 LEU 54 OK 96 99 100 98 2.4-3.4 8213=49, 8214/6993=32...(25) QG1 VAL 26 + QD1 LEU 54 OK 77 81 100 96 2.7-3.6 2.1/8213=33...(26) QD1 LEU 21 - QD1 LEU 54 poor 16 81 20 - 3.8-4.8 QD1 LEU 45 - QD1 LEU 54 far 0 96 0 - 5.4-7.0 QD1 LEU 51 - QD1 LEU 54 far 0 97 0 - 6.8-7.7 Violated in 2 structures by 0.00 A. Peak 6985 from cnoeabs.peaks (0.88, 0.21, 22.86 ppm; 4.38 A): 2 out of 9 assignments used, quality = 0.81: QD1 LEU 117 + QD1 LEU 54 OK 58 60 100 97 3.4-4.4 ~8012=62, 2.1/8013=50...(11) QD2 LEU 114 + QD1 LEU 54 OK 56 63 100 89 3.9-4.7 4645/6979=27...(11) QD2 LEU 126 - QD1 LEU 54 far 0 99 0 - 5.8-8.9 QD1 LEU 126 - QD1 LEU 54 far 0 63 0 - 6.0-7.6 QD2 LEU 41 - QD1 LEU 54 far 0 98 0 - 6.0-7.8 QD2 LEU 59 - QD1 LEU 54 far 0 100 0 - 6.2-7.7 QG1 VAL 49 - QD1 LEU 54 far 0 100 0 - 7.8-8.9 QD1 ILE 124 - QD1 LEU 54 far 0 99 0 - 8.0-9.1 HG13 ILE 80 - QD1 LEU 54 far 0 97 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 6986 from cnoeabs.peaks (1.00, 0.21, 22.86 ppm; 3.07 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 58 + QD1 LEU 54 OK 98 100 100 98 2.3-3.4 7065=62, 7063/2.1=46...(17) QD2 LEU 58 + QD1 LEU 54 OK 97 100 100 97 3.1-3.8 2.1/7065=48...(17) HB3 LEU 27 - QD1 LEU 54 far 0 98 0 - 5.8-6.9 QG1 VAL 18 - QD1 LEU 54 far 0 95 0 - 7.2-8.2 QD1 LEU 101 - QD1 LEU 54 far 0 96 0 - 8.6-9.9 QG2 THR 95 - QD1 LEU 54 far 0 76 0 - 8.8-10.3 Violated in 1 structures by 0.00 A. Peak 6987 from cnoeabs.peaks (1.47, 0.21, 22.86 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.99: HG3 ARG 57 + QD1 LEU 54 OK 95 100 100 95 2.8-5.2 1.8/8502=47...(11) HG LEU 24 + QD1 LEU 54 OK 83 83 100 100 3.7-4.2 2.1/6993=97, 2.1/6463=88...(8) HB3 LEU 58 - QD1 LEU 54 far 0 89 0 - 5.3-6.1 HG LEU 91 - QD1 LEU 54 far 0 85 0 - 7.8-9.1 HB3 LEU 45 - QD1 LEU 54 far 0 83 0 - 7.9-9.3 QB ALA 14 - QD1 LEU 54 far 0 100 0 - 8.2-9.1 HG2 LYS 119 - QD1 LEU 54 far 0 97 0 - 8.7-10.0 HG LEU 93 - QD1 LEU 54 far 0 78 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 6988 from cnoeabs.peaks (1.78, 0.21, 22.86 ppm; 4.64 A): 3 out of 5 assignments used, quality = 0.98: HG LEU 117 + QD1 LEU 54 OK 80 81 100 100 2.7-3.9 ~8012=68, 2.1/6530=62...(14) HB2 LEU 117 + QD1 LEU 54 OK 77 97 80 99 4.6-5.8 3.1/6530=52, ~8012=52...(13) HB3 ARG 57 + QD1 LEU 54 OK 59 60 100 99 3.3-5.1 3.7/6976=56, 4.2/7054=53...(11) HB3 GLU 56 - QD1 LEU 54 far 0 98 0 - 6.1-7.4 HB2 PRO 60 - QD1 LEU 54 far 0 83 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 6989 from cnoeabs.peaks (1.92, 0.21, 22.86 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 58 + QD1 LEU 54 OK 95 96 100 100 3.0-3.8 7068=73, 2.1/7065=72...(10) HB2 LEU 21 + QD1 LEU 54 OK 60 99 65 93 4.1-5.8 3.0/6991=47...(13) HB ILE 22 - QD1 LEU 54 far 0 97 0 - 7.9-8.8 HB3 LYS 119 - QD1 LEU 54 far 0 76 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 6990 from cnoeabs.peaks (2.06, 0.21, 22.86 ppm; 4.34 A): 2 out of 8 assignments used, quality = 0.99: HB2 ARG 57 + QD1 LEU 54 OK 95 96 100 99 3.1-4.2 6073/3206=55...(11) HG LEU 21 + QD1 LEU 54 OK 73 76 100 96 3.2-4.3 4.3/6991=45, 2125=28...(13) HB2 LEU 114 - QD1 LEU 54 far 8 78 10 - 5.1-5.9 HB2 GLU 56 - QD1 LEU 54 far 0 83 0 - 6.6-7.5 HB2 GLN 16 - QD1 LEU 54 far 0 85 0 - 8.5-10.1 HB3 GLN 16 - QD1 LEU 54 far 0 83 0 - 8.6-10.5 HG3 PRO 60 - QD1 LEU 54 far 0 93 0 - 9.1-9.9 HB ILE 63 - QD1 LEU 54 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6991 from cnoeabs.peaks (3.38, 0.21, 22.86 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 21 + QD1 LEU 54 OK 97 100 100 97 3.1-3.9 6403/6993=72, 2104=33...(11) HA VAL 50 - QD1 LEU 54 far 0 99 0 - 6.1-7.3 HA2 GLY 86 - QD1 LEU 54 far 0 71 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6992 from cnoeabs.peaks (3.59, 0.71, 26.03 ppm; 3.64 A): 2 out of 11 assignments used, quality = 0.85: HA LEU 111 + QD1 LEU 114 OK 67 70 100 96 2.7-3.3 8418/2.1=48, 6220/3.1=39...(14) HA LEU 51 + QD2 LEU 54 OK 56 63 100 89 2.7-3.9 8425=50, 6052/3.1=26...(8) HA LEU 51 - QD1 LEU 114 far 0 50 0 - 4.9-5.9 HA VAL 115 - QD1 LEU 114 far 0 47 0 - 5.5-5.7 HA GLU 75 - QD1 LEU 77 far 0 56 0 - 5.8-6.4 HA VAL 115 - QD2 LEU 54 far 0 60 0 - 6.0-6.7 HA LEU 111 - QD2 LEU 54 far 0 85 0 - 6.3-6.9 HA2 GLY 48 - QD2 LEU 54 far 0 99 0 - 7.4-9.6 HA2 GLY 48 - QD1 LEU 77 far 0 55 0 - 7.5-9.1 HA2 GLY 48 - QD1 LEU 114 far 0 87 0 - 7.8-10.2 HA2 GLY 39 - QD1 LEU 114 far 0 75 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 6993 from cnoeabs.peaks (0.06, 0.21, 22.86 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 24 + QD1 LEU 54 OK 97 100 100 97 1.8-1.8 2.1/6463=46, 6464=40...(19) Violated in 0 structures by 0.00 A. Peak 6994 from cnoeabs.peaks (0.61, 2.33, 42.10 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 26 + HB2 LEU 54 OK 100 100 100 100 3.6-4.3 6506/3.0=78, 2.1/8239=52...(20) QG2 VAL 26 + HB2 LEU 54 OK 92 92 100 100 3.2-3.9 6510/3.0=66, 8239=55...(17) QD1 LEU 51 - HB2 LEU 54 far 0 96 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 6995 from cnoeabs.peaks (0.62, 3.75, 57.78 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + HA LEU 54 OK 99 100 100 99 2.0-3.0 6510=54, 2.1/6506=54...(22) QG1 VAL 26 + HA LEU 54 OK 98 99 100 99 1.9-2.0 6506=68, 2.1/6510=47...(25) QD1 LEU 45 - HA LEU 54 far 0 71 0 - 7.0-9.2 QD1 LEU 51 - HA LEU 54 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 6997 from cnoeabs.peaks (3.55, 0.21, 22.86 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: HA ASN 118 + QD1 LEU 54 OK 98 100 100 98 4.7-5.4 4648/6977=74...(9) HA LEU 51 + QD1 LEU 54 OK 96 96 100 100 4.9-5.9 8425/2.1=92, 6052/3.1=75...(6) HD2 PRO 60 - QD1 LEU 54 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6999 from cnoeabs.peaks (8.66, 4.06, 57.73 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H LEU 59 + HA LEU 55 OK 100 100 100 100 3.7-4.6 7071=95, 271/8573=73...(12) H LEU 117 - HA LEU 55 far 0 100 0 - 7.5-8.4 H VAL 120 - HA LEU 55 far 0 93 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 7000 from cnoeabs.peaks (7.10, 4.06, 57.73 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: QD PHE 83 + HA LEU 55 OK 90 90 100 100 4.0-5.0 7003/4.0=77, 6998/3.0=73...(7) HZ PHE 96 - HA LEU 55 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7001 from cnoeabs.peaks (7.10, 2.00, 41.36 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 83 + HB2 LEU 55 OK 96 97 100 100 2.0-2.9 7002/1.8=74, 7003/3.1=69...(9) QD PHE 40 + HB2 LEU 41 OK 32 51 65 97 4.5-6.1 4.5/944=48, 4667/1.8=41...(11) HZ PHE 96 - HB2 LEU 55 far 0 76 0 - 8.4-9.9 HZ PHE 96 - HB2 LEU 41 far 0 42 0 - 8.7-10.5 QD PHE 83 - HB2 LEU 41 far 0 59 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7002 from cnoeabs.peaks (7.11, 1.72, 41.36 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 83 + HB3 LEU 55 OK 100 100 100 100 2.0-3.1 6998/1027=56...(10) H LEU 93 - HB3 LEU 55 far 0 78 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 7003 from cnoeabs.peaks (7.09, 0.94, 23.76 ppm; 3.59 A): 1 out of 9 assignments used, quality = 0.56: QD PHE 83 + QD1 LEU 55 OK 56 78 80 89 3.4-4.6 8640/2.1=42, 7001/3.1=28...(9) QD PHE 83 - QD1 LEU 117 poor 8 41 20 - 3.9-5.3 H LEU 93 - QD1 LEU 117 far 0 61 0 - 6.1-6.6 H LEU 93 - QD1 LEU 55 far 0 100 0 - 6.6-7.6 HZ PHE 96 - QD1 LEU 117 far 0 54 0 - 8.4-9.7 QD PHE 83 - QG2 VAL 49 far 0 65 0 - 8.5-9.3 HZ PHE 96 - QD1 LEU 55 far 0 96 0 - 8.7-10.1 HE ARG 92 - QD1 LEU 55 far 0 92 0 - 9.3-12.6 HZ PHE 96 - QG2 VAL 49 far 0 82 0 - 9.8-11.0 Violated in 17 structures by 0.59 A. Peak 7004 from cnoeabs.peaks (7.13, 0.85, 26.09 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.94: QD PHE 83 + QD2 LEU 55 OK 94 96 100 98 2.0-3.5 3.7/8354=58, 7002/3.1=53...(11) QD PHE 83 - QD1 LEU 59 far 0 53 0 - 5.5-9.2 HE ARG 92 - QD1 LEU 59 far 0 44 0 - 7.9-11.4 HE ARG 53 - QD2 LEU 55 far 0 97 0 - 8.7-10.8 HE ARG 92 - QD2 LEU 55 far 0 85 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 7005 from cnoeabs.peaks (8.30, 0.85, 26.09 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.99: H CYS 87 + QD2 LEU 55 OK 99 99 100 100 2.1-3.1 7528=97, 1489/7508=51...(16) H CYS 87 - QD1 LEU 59 poor 13 57 35 65 4.5-8.0 3.0/7533=24...(8) H THR 62 - QD1 LEU 59 far 0 29 0 - 5.0-5.8 H THR 62 - QD2 LEU 55 far 0 60 0 - 5.0-5.8 H GLY 125 - QD1 LEU 59 far 0 35 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 7007 from cnoeabs.peaks (0.72, 4.06, 57.73 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 54 + HA LEU 55 OK 98 98 100 100 4.3-4.7 2.1/7010=77, 249/3.0=73...(14) QD1 LEU 91 + HA LEU 55 OK 20 63 100 33 4.6-5.4 8372/7009=17...(3) QD1 LEU 114 - HA LEU 55 far 0 99 0 - 8.0-8.6 QG1 VAL 66 - HA LEU 55 far 0 83 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 7008 from cnoeabs.peaks (0.20, 4.06, 57.73 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 54 + HA LEU 55 OK 98 98 100 100 3.4-4.2 2.1/7010=84...(17) QD2 LEU 21 - HA LEU 55 far 0 63 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 7009 from cnoeabs.peaks (1.12, 4.06, 57.73 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.89: QD2 LEU 117 + HA LEU 55 OK 89 96 100 93 2.0-3.0 8012/7007=41...(16) QG2 VAL 120 - HA LEU 55 far 0 100 0 - 6.1-7.1 QG2 THR 62 - HA LEU 55 far 0 93 0 - 6.4-7.3 QG2 VAL 50 - HA LEU 55 far 0 96 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 7010 from cnoeabs.peaks (1.27, 4.06, 57.73 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 54 + HA LEU 55 OK 97 97 100 100 2.9-3.3 247/3.0=70, 7063/8292=65...(13) QG2 THR 116 - HA LEU 55 far 0 100 0 - 8.7-9.7 QG2 ILE 80 - HA LEU 55 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 7011 from cnoeabs.peaks (1.40, 4.06, 57.73 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.89: HG LEU 59 + HA LEU 55 OK 82 99 90 92 4.0-6.4 1056/7071=61...(7) QG2 THR 121 + HA LEU 55 OK 39 85 50 92 4.7-6.1 8014/7009=46...(6) HB2 LEU 51 - HA LEU 55 far 0 73 0 - 8.7-9.3 QB ALA 122 - HA LEU 55 far 0 89 0 - 9.4-11.3 Violated in 2 structures by 0.01 A. Peak 7012 from cnoeabs.peaks (1.49, 4.06, 57.73 ppm; 4.34 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 58 - HA LEU 55 far 5 100 5 - 4.0-6.1 HG3 ARG 57 - HA LEU 55 far 0 73 0 - 6.1-7.7 HG LEU 91 - HA LEU 55 far 0 100 0 - 6.4-7.2 HB3 LEU 114 - HA LEU 55 far 0 98 0 - 7.6-8.4 HB2 LEU 24 - HA LEU 55 far 0 92 0 - 8.1-9.0 HG LEU 93 - HA LEU 55 far 0 100 0 - 9.5-11.1 Violated in 19 structures by 0.67 A. Peak 7013 from cnoeabs.peaks (3.92, 0.85, 26.09 ppm; 4.35 A): 2 out of 8 assignments used, quality = 1.00: HB THR 62 + QD2 LEU 55 OK 99 100 100 99 3.1-4.2 7106/2.1=64, 2.1/7117=52...(13) HB THR 62 + QD1 LEU 59 OK 58 59 100 98 3.3-4.9 7104=49, 2.1/7117=43...(11) HA ARG 85 - QD2 LEU 55 far 0 93 0 - 5.8-6.9 HB THR 95 - QD2 LEU 55 far 0 63 0 - 7.6-8.6 HA ARG 85 - QD1 LEU 59 far 0 50 0 - 7.7-11.1 HA3 GLY 2 - QD1 LEU 59 far 0 50 0 - 7.9-32.8 HA2 GLY 2 - QD1 LEU 59 far 0 50 0 - 8.4-31.4 HB THR 95 - QD1 LEU 59 far 0 30 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 7014 from cnoeabs.peaks (3.73, 0.85, 26.09 ppm; 3.51 A): 3 out of 8 assignments used, quality = 0.99: HA3 GLY 86 + QD2 LEU 55 OK 92 95 100 97 3.3-4.3 3.0/7508=46, 1.8/7511=44...(11) HA CYS 87 + QD2 LEU 55 OK 73 76 100 96 2.8-4.0 3.0/7528=51, 7534/2.1=45...(12) HB3 SER 90 + QD1 LEU 59 OK 53 59 100 89 2.5-3.2 7579=61, 1.8/7575=30...(8) HA CYS 87 - QD1 LEU 59 poor 18 38 90 53 2.6-6.2 7533=25, 7534/3253=14...(10) HA3 GLY 86 - QD1 LEU 59 far 3 51 5 - 4.1-7.9 HB3 SER 90 - QD2 LEU 55 far 0 100 0 - 5.8-7.4 HA LEU 54 - QD2 LEU 55 far 0 95 0 - 7.0-7.1 HA LEU 54 - QD1 LEU 59 far 0 51 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 7015 from cnoeabs.peaks (3.38, 0.85, 26.09 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.83: HA2 GLY 86 + QD2 LEU 55 OK 83 83 100 100 1.9-3.1 3.0/7508=67, 7511=65...(12) HA2 GLY 86 - QD1 LEU 59 poor 16 42 60 63 3.8-7.8 7112/7117=26, 7511=18...(7) HA VAL 50 - QD2 LEU 55 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 7016 from cnoeabs.peaks (2.27, 0.85, 26.09 ppm; 4.91 A): 3 out of 5 assignments used, quality = 1.00: HB2 CYS 87 + QD2 LEU 55 OK 100 100 100 100 3.6-4.9 3.6/7528=76, 431/7553=60...(10) HG2 GLU 56 + QD2 LEU 55 OK 61 78 100 78 4.2-5.5 1035/4.8=43, 8501/2.1=25...(7) HB2 CYS 87 + QD1 LEU 59 OK 30 59 90 57 4.1-7.6 3.0/7533=32, 3.6/7005=9...(8) HG2 GLU 56 - QD1 LEU 59 far 0 39 0 - 6.0-7.1 HG3 GLU 94 - QD2 LEU 55 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 7017 from cnoeabs.peaks (4.14, 0.85, 26.09 ppm; 3.88 A): 3 out of 11 assignments used, quality = 1.00: HA PHE 83 + QD2 LEU 55 OK 100 100 100 100 1.9-2.9 8354=100, 6148/7528=48...(6) HA GLU 56 + QD2 LEU 55 OK 54 73 90 81 4.5-4.8 ~254=32, ~252=25...(10) HA ILE 63 + QD2 LEU 55 OK 51 99 95 55 3.5-4.9 3504/3259=28...(4) HA GLU 56 - QD1 LEU 59 far 0 36 0 - 5.0-6.1 HA PHE 83 - QD1 LEU 59 far 0 59 0 - 6.1-9.7 HA ILE 63 - QD1 LEU 59 far 0 57 0 - 6.4-8.7 HA ILE 124 - QD1 LEU 59 far 0 58 0 - 7.3-10.7 HB2 SER 113 - QD2 LEU 55 far 0 99 0 - 7.4-9.0 HA SER 78 - QD2 LEU 55 far 0 76 0 - 9.5-11.1 HB2 SER 113 - QD1 LEU 59 far 0 56 0 - 9.6-12.9 HB3 SER 78 - QD2 LEU 55 far 0 87 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7018 from cnoeabs.peaks (7.61, 0.94, 23.76 ppm; 4.37 A): 2 out of 7 assignments used, quality = 0.98: H GLU 56 + QD1 LEU 55 OK 96 96 100 100 3.9-4.4 4.8=75, 254/2.1=73...(14) H ARG 57 + QD1 LEU 55 OK 58 90 70 91 4.8-5.5 1637/4.0=47, 1638/4.6=33...(9) H GLU 56 - QD1 LEU 117 far 8 54 15 - 5.2-6.3 H LYS 119 - QD1 LEU 117 far 0 53 0 - 5.3-5.8 H ARG 57 - QD1 LEU 117 far 0 49 0 - 5.5-6.5 H LYS 119 - QD1 LEU 55 far 0 95 0 - 8.1-9.5 H GLU 56 - QG2 VAL 49 far 0 82 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7019 from cnoeabs.peaks (7.72, 0.94, 23.76 ppm; 4.05 A): 4 out of 9 assignments used, quality = 0.95: H LEU 58 + QD1 LEU 55 OK 80 100 100 80 3.8-4.6 8573/4.0=48, 271/8499=33...(7) H ASN 118 + QD1 LEU 117 OK 50 51 100 99 4.1-4.4 601=59, 599/3.1=57...(10) H SER 90 + QD1 LEU 55 OK 36 100 65 56 4.7-5.2 1719/7534=33...(5) H LEU 58 + QD1 LEU 117 OK 29 61 90 53 4.3-5.1 8573/3224=20...(6) H LEU 91 - QD1 LEU 55 poor 11 71 60 26 4.6-5.4 6165/7534=20...(3) H LEU 91 - QD1 LEU 117 far 0 36 0 - 5.2-5.6 H SER 90 - QD1 LEU 117 far 0 61 0 - 6.3-6.8 H ASN 118 - QD1 LEU 55 far 0 92 0 - 6.6-8.2 H LEU 126 - QD1 LEU 117 far 0 60 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7020 from cnoeabs.peaks (7.73, 0.85, 26.09 ppm; 4.73 A): 4 out of 9 assignments used, quality = 0.94: H SER 90 + QD2 LEU 55 OK 62 97 70 90 5.2-6.2 1718/7553=49...(7) H SER 90 + QD1 LEU 59 OK 51 54 100 94 3.3-5.3 1721/7579=47...(13) H LEU 58 + QD1 LEU 59 OK 47 54 90 97 5.3-5.9 271/1057=76, 7052/2.1=44...(7) H LEU 91 + QD1 LEU 59 OK 43 50 100 85 2.9-5.3 4.4/7579=40, 4.4/7575=26...(12) H LEU 91 - QD2 LEU 55 poor 19 93 20 - 5.4-6.8 H LEU 58 - QD2 LEU 55 far 0 97 0 - 5.9-6.6 H ASN 118 - QD1 LEU 59 far 0 58 0 - 7.2-9.6 H ASN 118 - QD2 LEU 55 far 0 100 0 - 8.2-9.8 H LEU 126 - QD1 LEU 59 far 0 56 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 7022 from cnoeabs.peaks (1.61, 4.17, 57.27 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 63 + HA GLU 56 OK 99 99 100 100 2.7-4.3 7021/2.9=62...(18) HB2 LEU 59 + HA GLU 56 OK 72 92 100 78 3.5-4.2 3.7/7070=66...(5) HG2 ARG 57 - HA GLU 56 poor 18 60 30 - 5.4-7.3 HG2 ARG 53 - HA GLU 56 far 0 100 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 7023 from cnoeabs.peaks (3.91, 4.17, 57.27 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.99: HB THR 62 + HA GLU 56 OK 93 99 100 94 4.2-5.0 1064/8299=55...(10) HA ARG 53 + HA GLU 56 OK 79 85 95 97 4.8-5.6 1635/2.9=61, 6068/3.0=59...(9) HA2 GLY 2 - HA GLU 56 far 0 100 0 - 9.2-37.1 HA3 GLY 2 - HA GLU 56 far 0 100 0 - 9.7-37.6 Violated in 0 structures by 0.00 A. Peak 7024 from cnoeabs.peaks (4.47, 4.17, 57.27 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.86: HA PRO 60 + HA GLU 56 OK 86 100 100 86 2.4-3.4 278/8301=42...(9) Violated in 0 structures by 0.00 A. Peak 7025 from cnoeabs.peaks (0.77, 2.25, 35.00 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 63 + HG2 GLU 56 OK 99 99 100 100 3.5-4.3 7026/1.8=69...(20) QG2 VAL 66 - HG2 GLU 56 poor 13 99 30 44 4.7-7.4 8509=21, 7026/1.8=15...(5) QD1 LEU 91 - HG2 GLU 56 far 0 76 0 - 8.5-10.2 QD2 LEU 93 - HG2 GLU 56 far 0 96 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 7026 from cnoeabs.peaks (0.77, 2.31, 35.00 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 63 + HG3 GLU 56 OK 99 99 100 100 2.8-3.9 7025/1.8=67...(21) QG2 VAL 66 + HG3 GLU 56 OK 22 99 55 40 3.4-6.2 8509/1.8=17, 8436=14...(5) QD1 LEU 91 - HG3 GLU 56 far 0 76 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 7027 from cnoeabs.peaks (0.92, 2.04, 29.53 ppm; 4.61 A): 2 out of 19 assignments used, quality = 0.51: QD1 ILE 63 + HB2 GLU 56 OK 31 89 35 99 4.5-6.2 255/1033=32, 7029/3.0=30...(20) QD1 LEU 41 + HB3 GLU 38 OK 30 40 75 98 4.4-7.8 6708/3.0=49, 6712/3.0=38...(13) HB2 GLN 42 - HB3 GLU 38 poor 16 41 40 - 4.8-7.7 QD1 LEU 55 - HB2 GLU 56 far 0 97 0 - 5.7-6.3 QG2 VAL 49 - HB3 ARG 53 far 0 64 0 - 6.1-7.5 QD1 ILE 63 - HB3 ARG 81 far 0 79 0 - 6.3-8.8 QD1 LEU 27 - HB3 ARG 53 far 0 65 0 - 6.6-8.3 QD1 ILE 63 - HB3 ARG 53 far 0 51 0 - 6.7-7.7 QD1 LEU 117 - HB2 GLU 56 far 0 92 0 - 6.9-8.4 QD2 LEU 27 - HB3 ARG 53 far 0 65 0 - 7.3-9.0 QD1 LEU 55 - HB3 ARG 53 far 0 59 0 - 8.1-8.5 QG2 VAL 115 - HB3 GLU 38 far 0 43 0 - 8.1-9.2 QD1 LEU 117 - HB3 ARG 53 far 0 54 0 - 8.4-9.4 QG2 VAL 49 - HB2 GLU 56 far 0 100 0 - 8.9-10.9 QD1 LEU 41 - HB3 ARG 53 far 0 62 0 - 9.4-13.2 QG2 ILE 22 - HB3 ARG 53 far 0 65 0 - 9.5-10.2 QD2 LEU 27 - HB3 GLU 38 far 0 43 0 - 9.7-10.9 QG2 VAL 49 - HB3 ARG 81 far 0 93 0 - 9.8-12.1 QD1 LEU 55 - HB3 ARG 81 far 0 88 0 - 9.9-11.9 Violated in 16 structures by 0.20 A. Peak 7028 from cnoeabs.peaks (0.76, 2.04, 29.53 ppm; 4.55 A): 3 out of 10 assignments used, quality = 0.95: QD1 LEU 84 + HB3 ARG 81 OK 91 91 100 100 3.3-5.4 7433/3.0=81, ~7434=41...(13) QG2 ILE 63 + HB2 GLU 56 OK 30 99 30 99 4.9-6.2 7030/1033=57...(21) QD2 LEU 111 + HB3 GLU 38 OK 28 28 100 99 3.5-5.1 6709/3.0=62, ~7910=55...(15) QG2 VAL 66 - HB3 ARG 53 poor 10 50 20 - 4.9-7.5 QG2 VAL 66 - HB2 GLU 56 far 9 87 10 - 5.2-8.3 QG2 VAL 66 - HB3 ARG 81 far 0 77 0 - 5.9-9.4 HG LEU 111 - HB3 GLU 38 far 0 42 0 - 6.4-8.1 QG2 ILE 63 - HB3 ARG 53 far 0 63 0 - 6.6-7.9 QG2 ILE 63 - HB3 ARG 81 far 0 92 0 - 6.8-9.9 QD1 LEU 91 - HB2 GLU 56 far 0 97 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 7029 from cnoeabs.peaks (0.93, 4.17, 57.27 ppm; 4.82 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 55 + HA GLU 56 OK 99 100 100 99 3.4-4.2 ~254=50, 7018/2.9=46...(15) QD1 ILE 63 + HA GLU 56 OK 96 97 100 100 3.7-5.3 1072/8302=53...(23) QD1 LEU 117 - HA GLU 56 far 0 81 0 - 5.8-6.9 QD1 LEU 126 - HA GLU 56 far 0 78 0 - 9.1-11.9 QG2 ILE 124 - HA GLU 56 far 0 63 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 7034 from cnoeabs.peaks (0.63, 2.07, 29.15 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 26 + HB2 ARG 57 OK 95 100 95 100 4.8-5.3 6510/6073=52, 6502=46...(19) QG1 VAL 26 + HB2 ARG 57 OK 90 90 100 100 3.2-3.8 7032/1039=61...(18) QD1 LEU 45 - HB3 GLU 38 far 0 81 0 - 6.4-8.7 QD1 LEU 21 - HB2 ARG 57 far 0 68 0 - 8.0-8.6 QD1 LEU 21 - HB3 GLU 38 far 0 61 0 - 9.0-10.3 QD1 LEU 45 - HB2 ARG 57 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7035 from cnoeabs.peaks (0.61, 4.11, 56.72 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 26 + HA ARG 57 OK 100 100 100 100 4.2-4.7 7032/3.0=72...(14) QD1 LEU 51 + HA ALA 98 OK 50 62 100 81 4.6-5.3 7403/7410=56...(5) QG2 VAL 26 - HA ARG 57 far 0 97 0 - 6.3-6.9 QD1 LEU 51 - HA ASN 108 far 0 40 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 7036 from cnoeabs.peaks (0.62, 1.81, 29.15 ppm; 4.10 A): 3 out of 5 assignments used, quality = 0.99: QG1 VAL 26 + HB3 ARG 57 OK 99 99 100 100 2.4-4.0 7042/3.5=52, 8220/3.0=52...(22) QG2 VAL 26 + HB3 ARG 57 OK 45 100 45 99 4.2-5.6 6510/6076=36...(20) QG1 VAL 26 + HB3 GLU 56 OK 31 42 85 87 4.3-5.0 7032/4.6=40...(9) QG2 VAL 26 - HB3 GLU 56 far 0 44 0 - 6.4-7.5 QD1 LEU 51 - HB3 GLU 56 far 0 45 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 7037 from cnoeabs.peaks (0.97, 1.81, 29.15 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.74: QD2 LEU 58 + HB3 ARG 57 OK 67 71 100 95 2.9-4.8 4.8/266=64, 6470/8209=39...(9) QD1 ILE 63 + HB3 GLU 56 OK 21 22 95 99 3.6-5.9 2.1/3524=31, ~7025=31...(22) QD2 LEU 58 - HB3 GLU 56 far 0 26 0 - 6.9-7.8 QD1 ILE 63 - HB3 ARG 57 far 0 63 0 - 7.4-9.9 QG2 ILE 124 - HB3 ARG 57 far 0 97 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 7038 from cnoeabs.peaks (1.01, 4.11, 56.72 ppm; 4.64 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 58 + HA ARG 57 OK 88 93 100 94 4.2-5.1 3375/3.6=68, 8404/3.0=39...(8) QD2 LEU 101 + HA ALA 98 OK 38 40 100 95 3.3-4.3 7401/7410=42...(11) QD1 LEU 101 - HA ALA 98 poor 9 43 20 - 5.2-5.8 QD1 LEU 58 - HA ARG 57 far 0 99 0 - 6.1-6.4 QD1 LEU 101 - HA ASN 108 far 0 27 0 - 7.7-8.3 QD2 LEU 101 - HA ASN 108 far 0 25 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 7039 from cnoeabs.peaks (0.64, 1.47, 27.21 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.95: QD2 LEU 24 + HG3 ARG 57 OK 82 83 100 99 1.9-3.1 8551/3.5=39, ~7041=37...(14) QG2 VAL 26 + HG3 ARG 57 OK 73 87 85 99 3.5-5.0 ~8220=37, ~7042=30...(22) QD1 LEU 21 - HG3 ARG 57 far 0 97 0 - 7.0-8.5 QD1 LEU 45 - HG3 ARG 57 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 7040 from cnoeabs.peaks (0.63, 1.58, 27.21 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.95: QG1 VAL 26 + HG2 ARG 57 OK 88 93 95 100 2.0-4.7 8220=55, 7042/2.9=51...(21) QG2 VAL 26 + HG2 ARG 57 OK 54 100 55 98 3.9-6.4 2.1/8220=52...(17) QD1 LEU 21 - HG2 ARG 57 far 0 63 0 - 7.5-9.9 QD1 LEU 45 - HG2 ARG 57 far 0 85 0 - 9.5-13.7 QD1 LEU 51 - HG2 ARG 57 far 0 100 0 - 10.0-13.4 Violated in 9 structures by 0.20 A. Peak 7041 from cnoeabs.peaks (0.06, 1.58, 27.21 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 24 + HG2 ARG 57 OK 100 100 100 100 3.5-4.5 2233/1.8=45...(17) QD1 LEU 24 - HG LEU 126 far 0 78 0 - 7.3-9.8 QD1 LEU 24 - HG12 ILE 124 far 0 55 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 7042 from cnoeabs.peaks (0.62, 3.31, 41.83 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 26 + HD2 ARG 57 OK 97 98 100 99 3.1-4.6 8220/2.9=55, 6507/1.8=47...(16) QG2 VAL 26 - HD2 ARG 57 far 0 100 0 - 5.4-6.8 Violated in 3 structures by 0.04 A. Peak 7043 from cnoeabs.peaks (0.61, 3.12, 41.83 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 26 + HD3 ARG 57 OK 100 100 100 100 2.1-3.7 7042/1.8=71, 6507=52...(20) QG2 VAL 26 + HD3 ARG 57 OK 71 97 75 98 4.2-6.0 ~7042=47, 2.1/6507=42...(16) Violated in 0 structures by 0.00 A. Peak 7045 from cnoeabs.peaks (7.26, 3.31, 41.83 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 57 + HD2 ARG 57 OK 100 100 100 100 2.3-2.9 2.9=100 H VAL 26 - HD2 ARG 57 far 0 97 0 - 5.6-7.4 HD1 TRP 20 - HD2 ARG 57 far 0 68 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 7046 from cnoeabs.peaks (6.72, 3.31, 41.83 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 7047 from cnoeabs.peaks (7.25, 3.12, 41.83 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.99: HE ARG 57 + HD3 ARG 57 OK 98 98 100 100 2.3-2.9 2.9=100 H VAL 26 + HD3 ARG 57 OK 27 100 45 61 4.4-6.6 4.0/6507=28...(5) Violated in 0 structures by 0.00 A. Peak 7048 from cnoeabs.peaks (6.78, 0.99, 21.76 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.96: HH2 TRP 20 + QD2 LEU 58 OK 96 96 100 100 4.2-5.4 4662/2.1=92, ~7049=58...(12) H LEU 27 - QG1 VAL 18 far 0 63 0 - 6.6-7.2 HZ PHE 107 - QG1 VAL 18 far 0 55 0 - 7.0-8.1 H LEU 27 - QD2 LEU 58 far 0 73 0 - 8.7-9.7 Violated in 12 structures by 0.15 A. Peak 7049 from cnoeabs.peaks (7.32, 1.00, 25.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.98: HZ2 TRP 20 + QD1 LEU 58 OK 98 98 100 100 1.9-2.5 2.5/7050=64, 6353/2.1=50...(17) Violated in 0 structures by 0.00 A. Peak 7050 from cnoeabs.peaks (6.79, 1.00, 25.81 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + QD1 LEU 58 OK 100 100 100 100 2.7-3.6 4662=85, 2.5/7049=70...(15) Violated in 0 structures by 0.00 A. Peak 7051 from cnoeabs.peaks (8.29, 0.99, 21.76 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.97: H TRP 20 + QG1 VAL 18 OK 85 89 100 96 4.5-4.7 51/50=67, 3.6/6372=63...(6) H ILE 22 + QG1 VAL 18 OK 78 81 100 97 3.8-4.6 854/8420=63...(6) H TRP 20 - QD2 LEU 58 far 0 98 0 - 8.3-9.0 H ILE 22 - QD2 LEU 58 far 0 92 0 - 8.4-9.2 H CYS 87 - QD2 LEU 58 far 0 87 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7055 from cnoeabs.peaks (0.77, 4.25, 56.62 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.81: QG2 ILE 63 + HA GLU 64 OK 75 75 100 100 3.7-4.0 7145=97, 295/2.9=69...(17) QD2 LEU 93 + HA GLU 94 OK 22 55 40 98 4.8-5.5 463/3.0=56, ~464=40...(13) QG2 VAL 66 - HA GLU 64 far 0 82 0 - 5.8-7.4 QD1 LEU 91 - HA LEU 58 far 0 63 0 - 6.7-8.1 QD1 LEU 84 - HA GLU 94 far 0 43 0 - 7.5-8.1 QD1 LEU 91 - HA GLU 94 far 0 36 0 - 7.6-7.8 QD2 LEU 93 - HA LEU 58 far 0 89 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 7056 from cnoeabs.peaks (0.86, 1.87, 43.52 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 59 + HB2 LEU 58 OK 79 83 100 95 3.8-5.1 4.6/5646=53, 2.1/8304=45...(11) QD2 LEU 59 + HB2 LEU 58 OK 78 83 100 94 2.0-3.9 4.6/5646=53, 2.1/8304=45...(9) QD1 ILE 124 - HB2 LEU 58 poor 17 71 55 44 5.1-6.3 8120/8090=43 QD2 LEU 126 - HB2 LEU 58 lone 3 97 40 6 4.0-7.7 ~6366=6 QD2 LEU 55 - HB2 LEU 58 far 0 93 0 - 5.9-7.1 QD2 LEU 114 - HB2 LEU 58 far 0 97 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 7057 from cnoeabs.peaks (4.07, 1.87, 43.52 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 55 + HB2 LEU 58 OK 98 98 100 100 3.7-5.3 8292/3.1=77...(10) HA VAL 120 - HB2 LEU 58 far 0 89 0 - 8.9-10.4 Violated in 1 structures by 0.03 A. Peak 7058 from cnoeabs.peaks (4.05, 1.49, 43.52 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 55 - HB3 LEU 58 far 5 100 5 - 4.0-6.1 HA VAL 120 - HB2 LEU 93 far 0 24 0 - 6.3-7.7 HA SER 112 - HB2 LEU 93 far 0 49 0 - 8.1-9.0 HA LEU 55 - HB2 LEU 24 far 0 55 0 - 8.1-9.0 HA VAL 120 - HB3 LEU 58 far 0 60 0 - 8.5-9.9 HA LYS 109 - HB2 LEU 93 far 0 50 0 - 9.9-10.8 Violated in 19 structures by 0.93 A. Peak 7059 from cnoeabs.peaks (4.06, 0.99, 21.76 ppm; 4.88 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 55 + QD2 LEU 58 OK 100 100 100 100 4.2-5.4 8292/2.1=96...(7) HA GLN 16 - QG1 VAL 18 far 3 55 5 - 5.7-6.3 HD3 PRO 37 - QG1 VAL 18 far 0 79 0 - 6.4-7.8 HA LYS 31 - QG1 VAL 18 far 0 65 0 - 7.2-9.0 HA SER 44 - QG1 VAL 18 far 0 89 0 - 8.0-8.9 HA VAL 120 - QD2 LEU 58 far 0 76 0 - 8.1-9.3 Violated in 16 structures by 0.19 A. Peak 7060 from cnoeabs.peaks (4.06, 1.00, 25.81 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 55 + QD1 LEU 58 OK 100 100 100 100 2.8-3.8 8292=100, 7059/2.1=56...(13) HA VAL 120 - QD1 LEU 58 far 0 76 0 - 6.7-7.4 HA SER 112 - QD1 LEU 58 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 7061 from cnoeabs.peaks (1.76, 1.00, 25.81 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 117 + QD1 LEU 58 OK 95 100 100 95 2.0-2.7 4649/7049=43...(15) HB2 LEU 117 + QD1 LEU 58 OK 78 95 95 87 4.3-4.9 7994/7050=33...(12) HB2 LEU 91 - QD1 LEU 58 far 0 68 0 - 6.6-7.5 HB2 ARG 53 - QD1 LEU 58 far 0 85 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 7062 from cnoeabs.peaks (1.39, 1.00, 25.81 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.99: QG2 THR 121 + QD1 LEU 58 OK 98 99 100 100 1.8-1.9 6367/2.1=70, 8086=50...(19) HG LEU 59 + QD1 LEU 58 OK 57 89 90 72 3.5-5.5 1056/4.9=27, 8304/3.1=21...(8) QB ALA 122 - QD1 LEU 58 far 0 63 0 - 5.0-6.5 HB3 LEU 93 - QD1 LEU 58 far 0 100 0 - 7.5-9.0 HB2 LEU 27 - QD1 LEU 58 far 0 96 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 7063 from cnoeabs.peaks (1.28, 1.00, 25.81 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 54 + QD1 LEU 58 OK 97 100 100 98 3.4-4.5 2.1/7065=75...(9) QG2 THR 116 - QD1 LEU 58 far 0 99 0 - 6.1-6.8 QG2 THR 19 - QD1 LEU 58 far 0 83 0 - 8.6-10.5 Violated in 12 structures by 0.15 A. Peak 7064 from cnoeabs.peaks (0.68, 1.00, 25.81 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 24 + QD1 LEU 58 OK 85 85 100 100 3.5-4.3 2.1/7066=58, ~7067=51...(14) QD2 LEU 54 + QD1 LEU 58 OK 71 71 100 100 4.1-4.9 2.1/7065=83, 2.1/7063=76...(10) QD1 LEU 21 - QD1 LEU 58 far 0 63 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 7065 from cnoeabs.peaks (0.20, 1.00, 25.81 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 54 + QD1 LEU 58 OK 91 92 100 99 2.3-3.4 2.1/7063=60, 6986=46...(18) Violated in 0 structures by 0.00 A. Peak 7066 from cnoeabs.peaks (0.05, 1.00, 25.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 24 + QD1 LEU 58 OK 95 95 100 100 2.9-3.7 7067/2.1=93...(12) Violated in 0 structures by 0.00 A. Peak 7067 from cnoeabs.peaks (0.05, 0.99, 21.76 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 24 + QD2 LEU 58 OK 98 99 100 99 1.9-2.9 6465=49, 2.1/6365=45...(12) QD1 LEU 24 - QG1 VAL 18 far 0 90 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 7068 from cnoeabs.peaks (0.21, 1.93, 26.17 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HG LEU 58 OK 100 100 100 100 3.0-3.8 7065/2.1=81, 6989=59...(10) QD2 LEU 21 - HG LEU 58 far 0 76 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 7075 from cnoeabs.peaks (3.32, 4.67, 51.67 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: HD3 PRO 60 + HA LEU 59 OK 89 90 100 99 2.9-3.1 8308=82, 1.8/8307=69...(8) HD2 ARG 57 - HA LEU 59 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7076 from cnoeabs.peaks (3.52, 4.67, 51.67 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.68: HD2 PRO 60 + HA LEU 59 OK 68 68 100 100 2.0-2.2 3.8=100 HA ASN 118 - HA LEU 59 far 0 71 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 7077 from cnoeabs.peaks (1.91, 1.62, 43.20 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.50: HG LEU 55 + HB2 LEU 59 OK 50 60 100 84 3.0-4.5 8298/1.8=38, 2.1/3401=33...(9) HG LEU 58 - HB2 LEU 59 far 0 85 0 - 5.4-6.4 HG LEU 58 - HB3 LEU 126 far 0 55 0 - 6.9-11.3 HG LEU 58 - HB2 LEU 126 far 0 53 0 - 8.1-11.5 Violated in 1 structures by 0.00 A. Peak 7078 from cnoeabs.peaks (1.09, 1.62, 43.20 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.78: QG2 THR 62 + HB2 LEU 59 OK 78 81 100 97 3.7-5.1 7116/1.8=75, 7115=34...(10) Violated in 2 structures by 0.05 A. Peak 7079 from cnoeabs.peaks (1.10, 1.35, 43.20 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 62 + HB3 LEU 59 OK 97 97 100 100 3.5-4.6 7116=97, 7078/1.8=68...(8) QG2 VAL 120 - HB3 LEU 59 far 0 73 0 - 6.7-8.5 Violated in 9 structures by 0.10 A. Peak 7080 from cnoeabs.peaks (1.90, 1.35, 43.20 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.96: HG LEU 55 + HB3 LEU 59 OK 90 96 95 100 4.6-6.2 8298=78, 7077/1.8=66...(13) HB2 LEU 58 + HB3 LEU 59 OK 60 73 95 87 5.0-6.5 5646/3.7=48, 8304/3.0=29...(8) Violated in 1 structures by 0.01 A. Peak 7082 from cnoeabs.peaks (7.72, 0.88, 23.90 ppm; 4.75 A): 5 out of 10 assignments used, quality = 1.00: H LEU 58 + QD2 LEU 59 OK 96 100 100 96 4.0-5.3 271/1058=80, 7052=48...(5) H SER 90 + QD2 LEU 59 OK 57 100 70 82 4.8-6.1 3.8/7086=61, 7568/2.1=36...(4) H ASN 118 + QD1 LEU 117 OK 53 53 100 100 4.1-4.4 599/3.1=72, 601=59...(12) H LEU 91 + QD2 LEU 59 OK 41 68 95 64 4.6-5.8 4.4/7086=53, 1220/2.1=18 H LEU 58 + QD1 LEU 117 OK 36 65 100 55 4.3-5.1 7054/6985=27...(4) H LEU 91 - QD1 LEU 117 lone 3 37 100 8 5.2-5.6 4.5/3429=4, 6165/7086=3 H SER 90 - QD1 LEU 117 far 0 65 0 - 6.3-6.8 H ASN 118 - QD2 LEU 59 far 0 90 0 - 6.7-9.1 H LEU 126 - QD2 LEU 59 far 0 100 0 - 7.8-10.1 H LEU 126 - QD1 LEU 117 far 0 64 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7083 from cnoeabs.peaks (3.77, 0.84, 25.70 ppm; 3.64 A): 3 out of 8 assignments used, quality = 0.89: HB2 SER 90 + QD1 LEU 59 OK 53 60 100 88 1.9-3.5 1.8/7579=50, ~7086=37...(8) HA CYS 87 + QD1 LEU 59 OK 52 95 90 61 2.6-6.2 7533=34, 7534/3253=19...(10) HA CYS 87 + QD2 LEU 55 OK 51 51 100 98 2.8-4.0 7534/2.1=60, 7533=58...(12) HB2 SER 90 - QD2 LEU 55 far 0 29 0 - 4.8-6.5 HA LEU 54 - QD2 LEU 55 far 0 38 0 - 7.0-7.1 HA2 GLY 61 - QD1 LEU 59 far 0 73 0 - 7.1-8.2 HA2 GLY 61 - QD2 LEU 55 far 0 36 0 - 7.7-8.3 HA LEU 54 - QD1 LEU 59 far 0 76 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 7084 from cnoeabs.peaks (1.77, 0.84, 25.70 ppm; 4.00 A): 0 out of 7 assignments used, quality = 0.00: HB3 GLU 56 - QD2 LEU 55 far 0 41 0 - 5.1-6.6 HB2 LEU 117 - QD2 LEU 55 far 0 59 0 - 5.3-6.6 HG LEU 117 - QD1 LEU 59 far 0 98 0 - 5.4-7.7 HB2 LEU 117 - QD1 LEU 59 far 0 100 0 - 5.6-8.6 HG LEU 117 - QD2 LEU 55 far 0 55 0 - 5.9-7.1 HB VAL 66 - QD2 LEU 55 far 0 36 0 - 7.1-8.1 HB3 GLU 56 - QD1 LEU 59 far 0 81 0 - 7.3-8.2 Violated in 20 structures by 0.50 A. Peak 7086 from cnoeabs.peaks (3.76, 0.88, 23.90 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.49: HB3 SER 90 + QD2 LEU 59 OK 49 68 100 72 3.2-4.8 7579/2.1=36, ~7575=27...(7) HA CYS 87 - QD1 LEU 117 lone 5 65 100 8 3.5-4.4 7534/3045=5, 7587/3429=1 HA CYS 87 - QD2 LEU 59 far 0 100 0 - 5.1-6.2 HA LEU 54 - QD1 LEU 117 far 0 58 0 - 6.0-6.3 HB3 SER 90 - QD1 LEU 117 far 0 37 0 - 6.5-7.5 HA LEU 54 - QD2 LEU 59 far 0 96 0 - 7.8-9.4 Violated in 4 structures by 0.10 A. Peak 7088 from cnoeabs.peaks (1.37, 3.34, 49.63 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.87: HB3 LEU 59 + HD3 PRO 60 OK 73 73 100 100 5.0-5.1 4.8=100 HG LEU 59 + HD3 PRO 60 OK 51 57 90 100 5.1-6.4 2.1/7089=86, 4.2/8308=69...(5) QG2 THR 121 - HD3 PRO 60 far 0 100 0 - 6.1-7.9 Violated in 2 structures by 0.00 A. Peak 7089 from cnoeabs.peaks (0.87, 3.34, 49.63 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 59 + HD3 PRO 60 OK 97 97 100 99 4.3-4.3 3425/8308=70, 8645=63...(7) QD2 LEU 126 - HD3 PRO 60 far 0 100 0 - 5.6-8.9 QD1 ILE 124 - HD3 PRO 60 far 0 92 0 - 7.0-8.5 QD2 LEU 55 - HD3 PRO 60 far 0 73 0 - 7.5-8.2 Violated in 20 structures by 0.03 A. Peak 7090 from cnoeabs.peaks (1.37, 3.55, 49.63 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 59 + HD2 PRO 60 OK 87 87 100 100 4.2-4.5 4.8=100 QG2 THR 121 - HD2 PRO 60 far 0 97 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 7091 from cnoeabs.peaks (0.89, 3.55, 49.63 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 59 + HD2 PRO 60 OK 97 99 100 98 3.5-4.1 3425/8307=66...(7) QD2 LEU 126 - HD2 PRO 60 far 0 89 0 - 5.4-9.0 QD1 ILE 124 - HD2 PRO 60 far 0 100 0 - 6.2-8.1 QD1 LEU 126 - HD2 PRO 60 far 0 85 0 - 6.4-10.5 QD1 LEU 117 - HD2 PRO 60 far 0 83 0 - 7.3-8.2 Violated in 1 structures by 0.00 A. Peak 7092 from cnoeabs.peaks (8.68, 3.34, 49.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.99: H LEU 59 + HD3 PRO 60 OK 99 99 100 100 3.0-3.3 7073=99, 3.0/8308=79...(9) Violated in 0 structures by 0.00 A. Peak 7093 from cnoeabs.peaks (8.66, 3.55, 49.63 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H LEU 59 + HD2 PRO 60 OK 98 98 100 100 3.8-4.1 7072=98, 7073/1.8=88...(7) Violated in 0 structures by 0.00 A. Peak 7101 from cnoeabs.peaks (0.84, 3.99, 64.81 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.62: QD1 LEU 59 + HA THR 62 OK 43 100 45 97 5.3-6.3 7117/3489=41, ~7116=39...(10) QD2 LEU 55 + HA THR 62 OK 34 97 35 99 5.4-6.4 7117/3489=50, ~7114=48...(12) QD2 LEU 91 - HA THR 62 far 0 78 0 - 8.4-10.1 Violated in 18 structures by 0.34 A. Peak 7102 from cnoeabs.peaks (0.93, 3.99, 64.81 ppm; 5.05 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 63 + HA THR 62 OK 99 99 100 100 5.1-5.7 7149/3.2=85, 1072/3.6=78...(11) QD1 LEU 55 + HA THR 62 OK 30 100 30 99 5.6-6.5 ~7114=53, ~7106=49...(13) QD1 LEU 117 - HA THR 62 far 0 71 0 - 9.1-10.0 Violated in 10 structures by 0.01 A. Peak 7103 from cnoeabs.peaks (0.94, 3.92, 69.57 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 63 + HB THR 62 OK 100 100 100 100 3.6-4.4 7149/2.1=89, 7152=78...(13) QD1 LEU 55 + HB THR 62 OK 98 100 100 99 2.9-4.0 2.1/7106=68, ~7114=54...(12) QD1 LEU 117 - HB THR 62 far 0 57 0 - 6.6-7.6 QG2 ILE 124 - HB THR 62 far 0 85 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 7104 from cnoeabs.peaks (0.85, 3.92, 69.57 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + HB THR 62 OK 99 100 100 99 3.1-4.2 2.1/7106=59, 7013=55...(14) QD1 LEU 59 + HB THR 62 OK 96 99 100 97 3.3-4.9 7117/2.1=41, ~7116=39...(11) QD2 LEU 126 - HB THR 62 far 0 76 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 7105 from cnoeabs.peaks (1.60, 3.92, 69.57 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 63 + HB THR 62 OK 99 100 100 100 3.3-5.4 1070/290=69, 2.1/7152=68...(11) HB2 LEU 59 + HB THR 62 OK 64 65 100 98 2.7-4.3 ~7116=69, ~7079=60...(9) HG2 ARG 57 - HB THR 62 far 0 89 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 7106 from cnoeabs.peaks (1.86, 3.92, 69.57 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.76: HG LEU 55 + HB THR 62 OK 76 78 100 97 3.4-4.3 2.1/7013=52, 7114/2.1=52...(10) HB2 LEU 58 - HB THR 62 far 0 97 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 7107 from cnoeabs.peaks (2.04, 3.92, 69.57 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.73: HB ILE 63 + HB THR 62 OK 73 73 100 100 4.8-5.4 4.0/290=77, 3.2/7152=70...(10) HB2 GLU 56 - HB THR 62 far 0 100 0 - 6.2-7.8 HG3 PRO 60 - HB THR 62 far 0 99 0 - 8.1-8.5 Violated in 5 structures by 0.03 A. Peak 7108 from cnoeabs.peaks (4.15, 3.92, 69.57 ppm; 4.95 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 63 + HB THR 62 OK 96 97 100 100 4.3-4.5 3.0/290=86, 7109/2.1=81...(6) HA GLU 56 + HB THR 62 OK 78 83 100 94 4.2-5.0 8299/1064=52...(9) HA PHE 83 - HB THR 62 far 0 100 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 7109 from cnoeabs.peaks (4.14, 1.11, 22.11 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 63 + QG2 THR 62 OK 97 100 100 97 3.2-3.6 3504/7149=68, ~290=44...(7) HA PHE 83 - QG2 THR 62 far 15 97 15 - 5.2-6.2 HA ARG 57 - QG2 THR 62 far 0 73 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7110 from cnoeabs.peaks (3.72, 1.11, 22.11 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 86 + QG2 THR 62 OK 98 100 100 98 2.0-3.4 1.8/7112=67, 7513=67...(8) HB3 SER 90 + QG2 THR 62 OK 67 96 75 94 3.7-6.0 1.8/7111=65, 7578=46...(6) HA LEU 54 - QG2 THR 62 far 0 68 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7111 from cnoeabs.peaks (3.79, 1.11, 22.11 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.88: HB2 SER 90 + QG2 THR 62 OK 88 100 90 98 3.7-6.0 7574=81, 1.8/7578=54...(6) HA2 GLY 61 - QG2 THR 62 far 0 100 0 - 5.9-6.0 HA3 GLY 88 - QG2 THR 62 far 0 81 0 - 6.2-7.9 HA2 GLY 88 - QG2 THR 62 far 0 89 0 - 6.5-8.2 Violated in 16 structures by 0.38 A. Peak 7112 from cnoeabs.peaks (3.40, 1.11, 22.11 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 86 + QG2 THR 62 OK 99 100 100 99 2.2-3.2 7509=73, 1.8/7513=66...(9) Violated in 0 structures by 0.00 A. Peak 7113 from cnoeabs.peaks (2.02, 1.11, 22.11 ppm; 4.54 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 55 - QG2 THR 62 far 0 85 0 - 5.5-6.4 HB2 GLU 56 - QG2 THR 62 far 0 78 0 - 7.0-8.2 HG2 PRO 60 - QG2 THR 62 far 0 65 0 - 7.9-8.4 HG3 PRO 60 - QG2 THR 62 far 0 63 0 - 8.7-9.1 Violated in 20 structures by 1.02 A. Peak 7114 from cnoeabs.peaks (1.88, 1.11, 22.11 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 55 + QG2 THR 62 OK 97 100 100 97 3.9-4.6 2.1/7117=50, 8297=41...(12) HB2 LEU 58 - QG2 THR 62 far 0 96 0 - 7.0-8.6 HB2 LEU 84 - QG2 THR 62 far 0 85 0 - 7.9-9.6 HB2 ARG 92 - QG2 THR 62 far 0 99 0 - 8.4-10.5 HG LEU 84 - QG2 THR 62 far 0 100 0 - 8.5-9.8 HB2 ARG 81 - QG2 THR 62 far 0 73 0 - 9.6-11.5 Violated in 16 structures by 0.19 A. Peak 7115 from cnoeabs.peaks (1.60, 1.11, 22.11 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.90: HB2 LEU 59 + QG2 THR 62 OK 73 78 95 98 3.7-5.1 1.8/7116=83, 7078=47...(10) HG12 ILE 63 + QG2 THR 62 OK 64 100 65 98 3.4-5.5 2.1/7149=72, 1070/4.0=48...(10) HG3 ARG 81 - QG2 THR 62 far 0 78 0 - 8.2-11.5 HG2 ARG 81 - QG2 THR 62 far 0 78 0 - 8.4-11.5 HG2 ARG 57 - QG2 THR 62 far 0 78 0 - 9.4-11.6 HG2 ARG 53 - QG2 THR 62 far 0 99 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 7116 from cnoeabs.peaks (1.35, 1.11, 22.11 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.83: HB3 LEU 59 + QG2 THR 62 OK 83 100 90 92 3.5-4.6 7079=60, 1.8/7078=42...(8) QG2 THR 121 - QG2 THR 62 far 0 63 0 - 7.2-8.7 Violated in 19 structures by 0.58 A. Peak 7117 from cnoeabs.peaks (0.84, 1.11, 22.11 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 55 + QG2 THR 62 OK 95 100 100 95 2.5-3.4 2.1/7114=41...(17) QD1 LEU 59 + QG2 THR 62 OK 78 100 90 87 2.9-5.0 3.2/7116=40, 3.2/7078=25...(13) QD2 LEU 91 - QG2 THR 62 far 0 63 0 - 5.4-6.9 QD1 LEU 93 - QG2 THR 62 far 0 92 0 - 8.1-9.4 QD2 LEU 126 - QG2 THR 62 far 0 63 0 - 9.2-11.8 QD2 LEU 114 - QG2 THR 62 far 0 99 0 - 9.4-10.2 Violated in 1 structures by 0.01 A. Peak 7118 from cnoeabs.peaks (7.72, 1.11, 22.11 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: H SER 90 + QG2 THR 62 OK 100 100 100 100 3.4-5.6 7567=100, 438/7564=85...(7) H LEU 91 + QG2 THR 62 OK 54 68 85 94 5.0-7.1 4.4/7111=67, 4.4/7578=55...(5) H LEU 58 - QG2 THR 62 far 0 100 0 - 7.7-8.3 Violated in 1 structures by 0.02 A. Peak 7119 from cnoeabs.peaks (5.92, 1.11, 22.11 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 7120 from cnoeabs.peaks (8.55, 1.11, 22.11 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: H GLY 86 + QG2 THR 62 OK 99 99 100 100 4.0-5.1 7506=99, 3.0/7112=78...(7) H ARG 53 - QG2 THR 62 far 0 98 0 - 8.7-9.9 Violated in 7 structures by 0.11 A. Peak 7122 from cnoeabs.peaks (7.21, 4.14, 58.43 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H LYS 65 + HA ILE 63 OK 99 99 100 100 3.7-5.0 7172=98, 299/293=78...(12) HE ARG 81 - HA ILE 63 far 0 71 0 - 8.6-14.2 QD TYR 67 - HA ILE 63 far 0 99 0 - 9.2-11.1 Violated in 15 structures by 0.36 A. Peak 7123 from cnoeabs.peaks (7.96, 0.76, 17.61 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H VAL 66 + QG2 ILE 63 OK 99 100 100 99 3.5-4.7 1472/7165=75...(8) HE ARG 85 - QG2 ILE 63 far 0 81 0 - 7.3-10.7 H ALA 89 - QG2 ILE 63 far 0 100 0 - 9.1-10.3 Violated in 2 structures by 0.00 A. Peak 7124 from cnoeabs.peaks (7.59, 0.76, 17.61 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.51: H CYS 52 + QG2 ILE 63 OK 51 85 60 100 4.9-6.2 7129/3518=69...(12) H ARG 57 - QG2 ILE 63 far 0 100 0 - 6.8-7.9 Violated in 20 structures by 0.90 A. Peak 7125 from cnoeabs.peaks (7.21, 0.76, 17.61 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: H LYS 65 + QG2 ILE 63 OK 100 100 100 100 1.8-3.2 7165=99, 299/295=51...(18) QD TYR 67 - QG2 ILE 63 far 0 95 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 7126 from cnoeabs.peaks (8.54, 0.94, 10.87 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.92: H GLY 86 + QD1 ILE 63 OK 86 87 100 99 3.8-4.8 7507=57, 3.0/7154=53...(11) H ARG 53 + QD1 ILE 63 OK 45 100 45 99 4.9-5.8 3.6/7146=71, 6962/3.2=60...(9) Violated in 0 structures by 0.00 A. Peak 7127 from cnoeabs.peaks (8.11, 0.94, 10.87 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: H LEU 55 + QD1 ILE 63 OK 99 99 100 100 4.2-5.4 1026/8309=78...(9) HD22 ASN 79 - QD1 ILE 63 far 0 99 0 - 7.8-9.4 Violated in 9 structures by 0.13 A. Peak 7128 from cnoeabs.peaks (7.84, 0.94, 10.87 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.99: H PHE 83 + QD1 ILE 63 OK 99 99 100 100 3.5-4.6 7465=99, 3.0/8355=86...(17) H GLY 88 - QD1 ILE 63 far 0 83 0 - 6.2-7.2 H ASN 79 - QD1 ILE 63 far 0 100 0 - 7.1-8.3 Violated in 1 structures by 0.00 A. Peak 7129 from cnoeabs.peaks (7.58, 0.94, 10.87 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.79: H CYS 52 + QD1 ILE 63 OK 79 93 85 100 4.6-5.6 3.0/7146=82, 4.0/7147=62...(13) H ARG 57 - QD1 ILE 63 far 0 99 0 - 5.7-6.9 Violated in 20 structures by 0.59 A. Peak 7130 from cnoeabs.peaks (7.20, 0.94, 10.87 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.95: H LYS 65 + QD1 ILE 63 OK 95 96 100 100 4.0-5.2 7165/3518=82...(13) HE ARG 81 - QD1 ILE 63 far 0 83 0 - 7.1-11.4 QD TYR 67 - QD1 ILE 63 far 0 100 0 - 7.2-9.0 Violated in 15 structures by 0.35 A. Peak 7131 from cnoeabs.peaks (7.11, 0.94, 10.87 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 83 + QD1 ILE 63 OK 99 99 100 100 3.2-4.6 3.7/8355=73, 2.5/8647=59...(10) HE ARG 53 - QD1 ILE 63 far 0 57 0 - 6.3-9.4 HZ PHE 96 - QD1 ILE 63 far 0 65 0 - 8.4-9.8 H LEU 93 - QD1 ILE 63 far 0 92 0 - 9.8-11.0 Violated in 2 structures by 0.01 A. Peak 7132 from cnoeabs.peaks (7.62, 1.82, 25.84 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H GLU 56 + HG13 ILE 63 OK 100 100 100 100 3.5-4.6 7133/1.8=81, 7030/3.2=71...(13) H ARG 57 - HG13 ILE 63 far 7 68 10 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 7133 from cnoeabs.peaks (7.62, 1.60, 25.84 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H GLU 56 + HG12 ILE 63 OK 100 100 100 100 3.5-4.9 7021=86, 7132/1.8=80...(12) H ARG 57 - HG12 ILE 63 far 0 68 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 7135 from cnoeabs.peaks (2.23, 4.14, 58.43 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.97: HG2 GLU 56 + HA ILE 63 OK 92 93 100 98 4.6-5.3 7025/3.2=50, ~7134=48...(10) HG3 GLU 64 + HA ILE 63 OK 60 100 60 100 3.8-6.3 3564/293=79, 304/7172=66...(8) Violated in 0 structures by 0.00 A. Peak 7136 from cnoeabs.peaks (2.51, 4.14, 58.43 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLU 82 + HA ILE 63 OK 98 98 100 100 3.5-4.9 7452/3504=84...(12) Violated in 0 structures by 0.00 A. Peak 7138 from cnoeabs.peaks (1.74, 0.76, 17.61 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.83: HB VAL 66 + QG2 ILE 63 OK 83 97 100 86 2.6-3.8 3669=40, 1091/7123=37...(8) HB2 ARG 53 - QG2 ILE 63 far 0 100 0 - 6.3-7.9 HB3 LEU 55 - QG2 ILE 63 far 0 85 0 - 6.5-7.3 Violated in 1 structures by 0.01 A. Peak 7139 from cnoeabs.peaks (1.94, 0.76, 17.61 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 64 + QG2 ILE 63 OK 99 100 100 100 3.8-4.9 3.0/7145=65, 4.0/295=55...(18) HB3 GLU 64 + QG2 ILE 63 OK 99 100 100 100 3.8-5.0 3.0/7145=65, 4.0/295=55...(18) HB2 ARG 85 - QG2 ILE 63 far 0 99 0 - 6.0-8.8 HB3 ARG 85 - QG2 ILE 63 far 0 99 0 - 6.2-9.1 HB ILE 80 - QG2 ILE 63 far 0 87 0 - 8.8-9.9 HG LEU 58 - QG2 ILE 63 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7140 from cnoeabs.peaks (2.22, 0.76, 17.61 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.90: HG2 GLU 56 + QG2 ILE 63 OK 70 71 100 99 3.5-4.3 1.8/7026=55, 7025=43...(20) HG3 GLU 64 + QG2 ILE 63 OK 68 90 75 100 4.5-5.8 3.9/7145=62, 6568=62...(12) HB2 PRO 68 - QG2 ILE 63 far 0 95 0 - 7.7-8.9 HB VAL 26 - QG2 ILE 63 far 0 68 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 7141 from cnoeabs.peaks (2.33, 0.76, 17.61 ppm; 3.90 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLU 82 + QG2 ILE 63 OK 99 99 100 99 2.2-4.7 3.0/7143=58, 3.0/8649=58...(19) HB2 GLU 82 + QG2 ILE 63 OK 89 99 90 99 3.0-5.0 3.0/7143=58, 3.0/8649=58...(19) HG3 GLU 56 + QG2 ILE 63 OK 85 87 100 98 2.8-3.9 1.8/7025=39, 7026=35...(20) HB3 PRO 60 - QG2 ILE 63 far 0 93 0 - 6.7-9.0 HB2 LEU 54 - QG2 ILE 63 far 0 100 0 - 7.5-8.7 HG2 PRO 70 - QG2 ILE 63 far 0 92 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 7142 from cnoeabs.peaks (2.46, 0.76, 17.61 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: HB2 CYS 52 + QG2 ILE 63 OK 97 97 100 100 2.0-4.1 1.8/7144=60, 6950=50...(20) HB3 CYS 87 - QG2 ILE 63 far 0 99 0 - 7.9-9.3 Violated in 4 structures by 0.04 A. Peak 7143 from cnoeabs.peaks (2.95, 0.76, 17.61 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.95: HG3 GLU 82 + QG2 ILE 63 OK 95 100 95 100 2.7-5.0 1.8/8649=74, 7455=57...(17) Violated in 6 structures by 0.14 A. Peak 7144 from cnoeabs.peaks (3.11, 0.76, 17.61 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: HB3 CYS 52 + QG2 ILE 63 OK 99 99 100 100 3.0-4.6 1.8/7142=88, 6952=52...(19) HD3 ARG 53 - QG2 ILE 63 far 14 95 15 - 4.3-8.8 HD3 ARG 81 - QG2 ILE 63 far 0 78 0 - 7.3-11.3 HD3 ARG 57 - QG2 ILE 63 far 0 90 0 - 8.7-10.2 Violated in 4 structures by 0.06 A. Peak 7145 from cnoeabs.peaks (4.25, 0.76, 17.61 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 64 + QG2 ILE 63 OK 100 100 100 100 3.7-4.0 300/7165=63, 2.9/295=63...(17) HA3 GLY 48 - QG2 ILE 63 far 0 98 0 - 7.7-9.1 Violated in 16 structures by 0.05 A. Peak 7146 from cnoeabs.peaks (4.23, 0.94, 10.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.99: HA CYS 52 + QD1 ILE 63 OK 99 99 100 100 2.4-3.3 6947=89, 3.0/7147=47...(22) HA VAL 66 - QD1 ILE 63 far 0 95 0 - 5.0-6.5 HA3 GLY 48 - QD1 ILE 63 far 0 83 0 - 7.5-8.5 HA ALA 89 - QD1 ILE 63 far 0 92 0 - 8.3-9.4 HA LEU 58 - QD1 ILE 63 far 0 68 0 - 8.5-10.1 HA VAL 26 - QD1 ILE 63 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 7147 from cnoeabs.peaks (2.47, 0.94, 10.87 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.76: HB2 CYS 52 + QD1 ILE 63 OK 76 76 100 100 2.1-4.6 3.0/7146=64...(19) HB3 CYS 87 - QD1 ILE 63 far 0 99 0 - 5.1-6.6 Violated in 3 structures by 0.05 A. Peak 7148 from cnoeabs.peaks (2.33, 0.94, 10.87 ppm; 3.93 A): 3 out of 5 assignments used, quality = 1.00: HB3 GLU 82 + QD1 ILE 63 OK 95 96 100 100 1.9-4.3 3.0/8648=61, 3.0/7454=54...(17) HG3 GLU 56 + QD1 ILE 63 OK 94 96 100 98 3.5-4.2 7026/3518=33...(25) HB2 GLU 82 + QD1 ILE 63 OK 90 96 95 100 2.3-5.0 3.0/8648=61, 3.0/7454=54...(18) HB2 LEU 54 - QD1 ILE 63 far 0 100 0 - 6.1-7.4 HB3 PRO 60 - QD1 ILE 63 far 0 99 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 7149 from cnoeabs.peaks (1.10, 0.94, 10.87 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.96: QG2 THR 62 + QD1 ILE 63 OK 96 97 100 98 2.7-3.6 2.1/7152=42...(14) QG2 VAL 120 - QD1 ILE 63 far 0 73 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 7150 from cnoeabs.peaks (2.94, 0.94, 10.87 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLU 82 + QD1 ILE 63 OK 99 99 100 100 1.9-4.6 7454=99, 1.8/8648=86...(20) Violated in 7 structures by 0.09 A. Peak 7151 from cnoeabs.peaks (3.11, 0.94, 10.87 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.99: HB3 CYS 52 + QD1 ILE 63 OK 99 99 100 100 3.2-5.0 1.8/7147=97, 3.0/7146=88...(18) HD3 ARG 53 - QD1 ILE 63 far 5 95 5 - 5.5-9.2 HD3 ARG 81 - QD1 ILE 63 far 0 78 0 - 7.5-10.6 HD3 ARG 57 - QD1 ILE 63 far 0 90 0 - 8.6-10.1 Violated in 3 structures by 0.02 A. Peak 7152 from cnoeabs.peaks (3.92, 0.94, 10.87 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.99: HB THR 62 + QD1 ILE 63 OK 99 99 100 100 3.6-4.4 2.1/7149=95, 290/1072=70...(13) HA ARG 85 - QD1 ILE 63 far 0 98 0 - 6.5-7.7 HD3 PRO 68 - QD1 ILE 63 far 0 99 0 - 8.5-10.1 HD2 PRO 68 - QD1 ILE 63 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 7153 from cnoeabs.peaks (4.53, 0.94, 10.87 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.99: HA GLU 82 + QD1 ILE 63 OK 94 95 100 100 3.7-5.2 3.6/7465=74, 4.1/8648=72...(12) HA ASN 79 + QD1 ILE 63 OK 85 92 100 93 4.7-6.0 6119/7457=50...(11) HA THR 95 - QD1 ILE 63 far 0 89 0 - 9.9-10.7 HA LEU 91 - QD1 ILE 63 far 0 68 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 7154 from cnoeabs.peaks (3.39, 0.94, 10.87 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.95: HA2 GLY 86 + QD1 ILE 63 OK 95 97 100 98 2.5-3.7 7112/7149=76...(6) HA VAL 50 - QD1 ILE 63 far 0 99 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 7157 from cnoeabs.peaks (0.96, 1.93, 30.87 ppm; 4.66 A): 4 out of 8 assignments used, quality = 0.84: QD1 ILE 63 + HB2 GLU 64 OK 59 92 65 99 5.0-6.1 298/4.0=58, 7130/4.6=45...(12) QD1 ILE 63 + HB3 GLU 64 OK 32 92 35 99 5.1-6.6 298/4.0=58, 7130/4.6=45...(12) HG2 LYS 65 + HB3 GLU 64 OK 24 71 55 61 4.2-6.6 4.9/302=31, 3.0/8757=20...(4) HG3 LYS 65 + HB3 GLU 64 OK 24 71 55 61 4.4-6.1 4.9/302=31, 3.0/8757=20...(4) HG3 LYS 65 - HB2 GLU 64 poor 18 71 25 - 3.8-7.4 HG2 LYS 65 - HB2 GLU 64 poor 14 71 35 55 4.3-7.6 4.9/302=28, 3.0/8757=18...(4) QD1 LEU 55 - HB3 GLU 64 far 0 81 0 - 9.0-11.2 QD1 LEU 55 - HB2 GLU 64 far 0 80 0 - 9.2-10.5 Violated in 2 structures by 0.00 A. Peak 7158 from cnoeabs.peaks (0.76, 1.93, 30.87 ppm; 4.74 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 63 + HB3 GLU 64 OK 100 100 100 100 3.8-5.0 7145/3.0=79, 295/4.0=70...(18) QG2 ILE 63 + HB2 GLU 64 OK 100 100 100 100 3.8-4.9 7145/3.0=79, 295/4.0=70...(18) QG2 VAL 66 - HB2 GLU 64 far 0 94 0 - 5.7-7.9 QG2 VAL 66 - HB3 GLU 64 far 0 95 0 - 6.0-8.0 QD1 LEU 84 - HB3 GLU 64 far 0 96 0 - 9.7-13.0 QD1 LEU 84 - HB2 GLU 64 far 0 95 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 7166 from cnoeabs.peaks (0.76, 4.29, 55.54 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 63 + HA LYS 65 OK 98 100 100 98 3.0-3.7 7165/3.0=78, 7123/306=54...(9) QG2 VAL 66 + HA LYS 65 OK 89 95 95 99 3.4-5.1 7194=81, 3675/306=71...(6) Violated in 0 structures by 0.00 A. Peak 7167 from cnoeabs.peaks (0.68, 4.29, 55.54 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.92: QG1 VAL 66 + HA LYS 65 OK 92 92 100 100 4.3-5.1 7193=91, 1092/306=86...(6) HG3 GLU 75 - HA LYS 65 far 0 78 0 - 9.8-12.8 Violated in 17 structures by 0.13 A. Peak 7169 from cnoeabs.peaks (0.77, 1.54, 33.77 ppm; 4.86 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 63 + HB3 LYS 65 OK 94 100 100 94 4.3-5.2 7165/4.0=75, 7123/4.7=51...(6) QG2 ILE 63 + HB2 LYS 65 OK 93 100 100 94 4.6-5.4 7165/4.0=75, 7123/4.7=51...(5) QG2 VAL 66 + HB2 LYS 65 OK 53 99 55 98 5.5-6.6 7194/3.0=69, 3675/4.7=62...(6) QG2 VAL 66 - HB3 LYS 65 far 15 99 15 - 4.8-6.3 Violated in 0 structures by 0.00 A. Peak 7173 from cnoeabs.peaks (0.97, 4.21, 59.63 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.95: HG2 LYS 65 + HA VAL 66 OK 79 93 85 99 3.0-6.5 ~310=46, ~309=46...(17) HG3 LYS 65 + HA VAL 66 OK 79 93 85 99 3.5-6.9 309/3.0=61, ~5678=28...(17) QD1 ILE 63 - HA VAL 66 poor 19 68 30 92 5.0-6.5 ~7138=38, ~7123=34...(14) Violated in 3 structures by 0.14 A. Peak 7174 from cnoeabs.peaks (2.83, 4.21, 59.63 ppm; 4.84 A): 4 out of 4 assignments used, quality = 1.00: HB2 TYR 67 + HA VAL 66 OK 98 99 100 99 4.3-5.0 3.8/316=81, ~7204=38...(14) HB2 ASN 79 + HA VAL 66 OK 97 97 100 99 3.5-5.1 3.0/7176=60, 3.5/7388=42...(18) HB3 TYR 67 + HA VAL 66 OK 93 99 95 99 5.6-5.8 3.8/316=81, ~7204=38...(14) HG CYS 52 + HA VAL 66 OK 33 85 40 98 2.2-6.7 ~7191=36, ~7182=33...(16) Violated in 0 structures by 0.00 A. Peak 7175 from cnoeabs.peaks (3.93, 4.21, 59.63 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.98: HD3 PRO 68 + HA VAL 66 OK 95 95 100 100 4.7-5.5 4.8/316=73, 7236/3.2=70...(16) HD2 PRO 68 + HA VAL 66 OK 69 92 75 100 5.6-6.2 4.8/316=73, ~7179=55...(17) Violated in 0 structures by 0.00 A. Peak 7176 from cnoeabs.peaks (4.52, 4.21, 59.63 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.65: HA ASN 79 + HA VAL 66 OK 65 76 100 86 3.7-4.4 4.4/7388=39, ~7187=25...(10) HA GLU 82 - HA VAL 66 far 0 81 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 7177 from cnoeabs.peaks (0.92, 1.75, 35.64 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.87: QD1 ILE 63 + HB VAL 66 OK 76 85 95 94 4.7-5.8 3.2/7138=79...(6) QG2 VAL 49 + HB VAL 66 OK 45 100 45 100 4.0-7.4 ~8494=66, 7208/317=54...(11) QD1 LEU 55 - HB VAL 66 far 0 95 0 - 9.0-9.9 QD1 LEU 27 - HB VAL 66 far 0 100 0 - 9.8-13.5 Violated in 6 structures by 0.09 A. Peak 7178 from cnoeabs.peaks (0.91, 0.70, 19.30 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.95: QG2 VAL 49 + QG1 VAL 66 OK 83 93 90 99 2.4-4.6 2.1/8494=55, 3.2/7185=37...(20) QG1 VAL 49 + QG1 VAL 66 OK 72 73 100 98 1.9-3.7 8494=51, 7192/2.1=40...(19) QD1 LEU 27 - QG1 VAL 66 far 0 83 0 - 8.3-10.2 QD1 LEU 55 - QG1 VAL 66 far 0 60 0 - 8.5-9.3 QD2 LEU 27 - QG1 VAL 66 far 0 89 0 - 9.6-11.6 QD1 LEU 117 - QG1 VAL 66 far 0 100 0 - 10.0-11.4 Violated in 2 structures by 0.01 A. Peak 7179 from cnoeabs.peaks (1.86, 0.70, 19.30 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.34: HG3 PRO 68 + QG1 VAL 66 OK 34 99 35 100 3.8-5.6 7233=87, 2.3/7181=61...(12) HB VAL 50 - QG1 VAL 66 far 0 76 0 - 6.8-9.0 HB2 GLU 69 - QG1 VAL 66 far 0 65 0 - 6.9-8.3 HG LEU 55 - QG1 VAL 66 far 0 78 0 - 8.2-9.2 HG LEU 84 - QG1 VAL 66 far 0 68 0 - 9.8-12.1 Violated in 19 structures by 1.06 A. Peak 7180 from cnoeabs.peaks (1.99, 0.70, 19.30 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.89: HG2 PRO 68 + QG1 VAL 66 OK 81 96 85 100 3.3-5.2 1.8/7179=81, 2.3/7181=67...(12) HB3 PRO 68 + QG1 VAL 66 OK 44 98 45 100 4.3-5.3 1.8/7181=73, 2.3/7179=73...(14) HB2 LEU 55 - QG1 VAL 66 far 0 98 0 - 7.5-8.7 HG LEU 45 - QG1 VAL 66 far 0 83 0 - 9.1-12.3 Violated in 12 structures by 0.18 A. Peak 7181 from cnoeabs.peaks (2.22, 0.70, 19.30 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.95: HB2 PRO 68 + QG1 VAL 66 OK 95 95 100 100 2.9-4.2 7227=82, 2.3/7179=76...(14) HB2 PRO 70 - QG1 VAL 66 far 0 76 0 - 5.6-8.2 HG2 GLU 56 - QG1 VAL 66 far 0 71 0 - 6.4-8.3 HB VAL 26 - QG1 VAL 66 far 0 68 0 - 6.9-8.4 HG3 GLU 64 - QG1 VAL 66 far 0 90 0 - 7.7-9.9 Violated in 1 structures by 0.00 A. Peak 7182 from cnoeabs.peaks (2.46, 0.70, 19.30 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.97: HB2 CYS 52 + QG1 VAL 66 OK 97 97 100 100 2.5-4.4 1.8/6953=68, 7191/2.1=68...(16) Violated in 2 structures by 0.00 A. Peak 7183 from cnoeabs.peaks (2.85, 0.70, 19.30 ppm; 4.22 A): 4 out of 4 assignments used, quality = 1.00: HB2 TYR 67 + QG1 VAL 66 OK 95 97 100 98 3.9-4.7 3.8/5685=59, 2.6/7204=56...(17) HB3 TYR 67 + QG1 VAL 66 OK 95 97 100 98 4.8-5.1 3.8/5685=59, 2.6/7204=56...(16) HB2 ASN 79 + QG1 VAL 66 OK 79 99 80 99 2.6-5.5 3.5/7200=52, 3.5/7203=46...(20) HG CYS 52 + QG1 VAL 66 OK 63 100 65 98 2.4-6.7 3.4/7182=53, 3.4/6953=47...(12) Violated in 0 structures by 0.00 A. Peak 7184 from cnoeabs.peaks (3.11, 0.70, 19.30 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: HB3 CYS 52 + QG1 VAL 66 OK 100 100 100 100 2.4-4.9 7189/2.1=76, 6953=75...(18) HD3 ARG 53 + QG1 VAL 66 OK 31 87 50 71 2.8-6.3 6971/8494=46...(5) HB3 CYS 76 - QG1 VAL 66 far 0 100 0 - 7.8-9.8 HD3 ARG 81 - QG1 VAL 66 far 0 89 0 - 8.6-13.2 HD3 ARG 57 - QG1 VAL 66 far 0 97 0 - 9.0-10.8 Violated in 2 structures by 0.02 A. Peak 7185 from cnoeabs.peaks (3.27, 0.70, 19.30 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 49 + QG1 VAL 66 OK 100 100 100 100 2.0-4.4 6901=93, 6900/2.1=70...(15) Violated in 3 structures by 0.02 A. Peak 7186 from cnoeabs.peaks (3.91, 0.70, 19.30 ppm; 3.73 A): 3 out of 5 assignments used, quality = 1.00: HD2 PRO 68 + QG1 VAL 66 OK 99 99 100 100 3.3-4.6 2.3/7179=62, 3.0/7181=48...(18) HD3 PRO 68 + QG1 VAL 66 OK 98 98 100 100 1.9-3.6 2.3/7179=62, 3.0/7181=48...(17) HB3 ASN 79 + QG1 VAL 66 OK 26 78 35 94 3.8-6.6 3.5/7200=40, 3.5/7203=35...(12) HA ARG 53 - QG1 VAL 66 far 0 87 0 - 4.9-6.0 HB THR 62 - QG1 VAL 66 far 0 98 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7187 from cnoeabs.peaks (3.90, 0.77, 21.33 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.85: HB3 ASN 79 + QG2 VAL 66 OK 76 90 85 99 3.3-6.3 3.5/7196=50, 3.5/7198=45...(15) HD3 PRO 68 + QG2 VAL 66 OK 37 92 40 100 4.2-5.8 7236=70, ~7179=49...(18) HA ARG 53 - QG2 VAL 66 poor 15 96 30 52 3.3-6.6 ~7202=32, 3128/7189=10...(7) HD2 PRO 68 - QG2 VAL 66 far 0 95 0 - 5.5-6.5 HB THR 62 - QG2 VAL 66 far 0 92 0 - 7.5-9.1 Violated in 1 structures by 0.00 A. Peak 7188 from cnoeabs.peaks (3.25, 0.77, 21.33 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.92: HA VAL 49 + QG2 VAL 66 OK 92 92 100 100 2.5-4.4 6900=89, 6901/2.1=74...(15) Violated in 0 structures by 0.00 A. Peak 7189 from cnoeabs.peaks (3.11, 0.77, 21.33 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: HB3 CYS 52 + QG2 VAL 66 OK 100 100 100 100 1.9-3.1 1.8/7191=79, 6953/2.1=50...(19) HD3 ARG 53 - QG2 VAL 66 poor 9 85 30 37 3.3-7.8 7184/2.1=14...(5) HD3 ARG 81 - QG2 VAL 66 far 0 90 0 - 6.3-11.8 HB3 CYS 76 - QG2 VAL 66 far 0 100 0 - 7.2-10.6 HD3 ARG 57 - QG2 VAL 66 far 0 97 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 7190 from cnoeabs.peaks (2.84, 0.77, 21.33 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: HG CYS 52 + QG2 VAL 66 OK 97 99 100 98 1.9-4.2 3.4/7191=58, 3.4/7189=51...(17) HB2 ASN 79 + QG2 VAL 66 OK 94 100 95 99 1.9-4.9 3.5/7196=43, 1.8/7187=40...(25) HB2 TYR 67 + QG2 VAL 66 OK 29 100 30 96 4.2-5.8 3.8/5686=53, 4.8/7236=32...(15) HB3 TYR 67 - QG2 VAL 66 far 0 100 0 - 5.4-6.8 HB2 CYS 76 - QG2 VAL 66 far 0 71 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 7191 from cnoeabs.peaks (2.44, 0.77, 21.33 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.98: HB2 CYS 52 + QG2 VAL 66 OK 98 99 100 99 1.9-3.5 1.8/7189=63, 6950=39...(16) HB3 CYS 87 - QG2 VAL 66 far 0 76 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 7192 from cnoeabs.peaks (0.91, 0.77, 21.33 ppm; 3.09 A): 2 out of 7 assignments used, quality = 0.56: QG1 VAL 49 + QG2 VAL 66 OK 37 73 60 83 3.5-5.0 8494/2.1=34, 3.2/6900=29...(12) QG2 VAL 49 + QG2 VAL 66 OK 30 93 35 92 3.4-5.3 7178/2.1=30, 3.2/6900=29...(14) QD1 LEU 55 - QG2 VAL 66 far 0 60 0 - 7.0-8.1 QD1 LEU 117 - QG2 VAL 66 far 0 100 0 - 8.9-9.7 QD1 LEU 27 - QG2 VAL 66 far 0 83 0 - 9.0-10.4 QD2 LEU 59 - QG2 VAL 66 far 0 73 0 - 9.5-11.5 QD2 LEU 27 - QG2 VAL 66 far 0 89 0 - 9.9-11.3 Violated in 19 structures by 0.59 A. Peak 7193 from cnoeabs.peaks (4.28, 0.70, 19.30 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.92: HA LYS 65 + QG1 VAL 66 OK 92 99 95 98 4.3-5.1 306/1092=80, 7167=59...(6) HB2 SER 78 - QG1 VAL 66 far 0 89 0 - 5.6-8.2 HA GLU 64 - QG1 VAL 66 far 0 73 0 - 7.7-8.5 Violated in 20 structures by 0.73 A. Peak 7194 from cnoeabs.peaks (4.29, 0.77, 21.33 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.93: HA LYS 65 + QG2 VAL 66 OK 93 100 95 98 3.4-5.1 306/3675=76, 7193/2.1=67...(6) HB2 SER 78 - QG2 VAL 66 poor 11 99 50 22 4.1-7.6 4682/7199=21 Violated in 19 structures by 0.55 A. Peak 7195 from cnoeabs.peaks (4.55, 0.77, 21.33 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.98: HA ASN 79 + QG2 VAL 66 OK 97 100 100 98 1.9-5.5 4.4/7196=51, 4.4/7198=47...(18) HA GLU 82 + QG2 VAL 66 OK 32 99 40 81 5.0-8.0 2.9/7456=28, 3.0/8436=24...(8) HA ASP 47 - QG2 VAL 66 far 0 63 0 - 7.3-9.7 HA GLU 69 - QG2 VAL 66 far 0 65 0 - 8.3-9.2 HA LEU 27 - QG2 VAL 66 far 0 90 0 - 9.7-11.6 Violated in 1 structures by 0.03 A. Peak 7196 from cnoeabs.peaks (8.11, 0.77, 21.33 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.90: HD22 ASN 79 + QG2 VAL 66 OK 90 100 90 100 3.2-6.0 7200/2.1=80, 1.7/7198=71...(18) H LEU 55 - QG2 VAL 66 far 0 96 0 - 6.1-7.6 Violated in 4 structures by 0.18 A. Peak 7197 from cnoeabs.peaks (7.57, 0.77, 21.33 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: H CYS 52 + QG2 VAL 66 OK 100 100 100 100 3.5-4.5 6944=97, 1007/7191=71...(9) H ARG 57 - QG2 VAL 66 far 0 71 0 - 6.7-9.6 H CYS 76 - QG2 VAL 66 far 0 100 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 7198 from cnoeabs.peaks (7.39, 0.77, 21.33 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.91: HD21 ASN 79 + QG2 VAL 66 OK 91 96 95 100 1.9-6.4 1.7/7196=88, 7203/2.1=74...(16) H GLU 75 - QG2 VAL 66 far 0 100 0 - 8.5-11.4 H SER 72 - QG2 VAL 66 far 0 71 0 - 9.0-12.2 Violated in 4 structures by 0.18 A. Peak 7199 from cnoeabs.peaks (7.20, 0.77, 21.33 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.99: H LYS 65 + QG2 VAL 66 OK 93 95 100 98 4.1-5.2 3.0/7194=60...(11) QD TYR 67 + QG2 VAL 66 OK 88 100 90 98 3.6-5.8 4829/5686=69...(12) HE ARG 81 - QG2 VAL 66 far 0 85 0 - 6.4-13.6 QD TYR 102 - QG2 VAL 66 far 0 78 0 - 9.1-12.0 Violated in 1 structures by 0.00 A. Peak 7200 from cnoeabs.peaks (8.11, 0.70, 19.30 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.90: HD22 ASN 79 + QG1 VAL 66 OK 90 100 90 100 2.9-5.6 7196/2.1=69, 1.7/7203=67...(20) H LEU 55 - QG1 VAL 66 far 0 95 0 - 7.4-8.6 Violated in 6 structures by 0.17 A. Peak 7201 from cnoeabs.peaks (8.25, 0.70, 19.30 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: H GLU 69 + QG1 VAL 66 OK 98 98 100 100 4.9-5.5 7241=85, 324/7179=75...(11) H VAL 49 + QG1 VAL 66 OK 75 100 75 100 4.2-6.6 991/8494=79, 3.0/7185=78...(9) Violated in 2 structures by 0.02 A. Peak 7202 from cnoeabs.peaks (8.55, 0.70, 19.30 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.98: H ARG 53 + QG1 VAL 66 OK 98 100 100 99 4.0-5.4 8407/8494=71...(6) H GLY 86 - QG1 VAL 66 far 0 96 0 - 9.7-11.6 Violated in 2 structures by 0.01 A. Peak 7203 from cnoeabs.peaks (7.41, 0.70, 19.30 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.85: HD21 ASN 79 + QG1 VAL 66 OK 85 100 85 100 1.9-6.5 1.7/7200=89, 7198/2.1=68...(15) H GLU 75 - QG1 VAL 66 far 0 98 0 - 8.8-10.4 H SER 72 - QG1 VAL 66 far 0 93 0 - 8.9-10.6 Violated in 8 structures by 0.30 A. Peak 7204 from cnoeabs.peaks (7.19, 0.70, 19.30 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: QD TYR 67 + QG1 VAL 66 OK 97 97 100 99 4.1-4.8 4829/5685=76, 4691=49...(13) H LYS 65 - QG1 VAL 66 far 0 73 0 - 5.9-6.3 HE ARG 81 - QG1 VAL 66 far 0 99 0 - 8.8-14.4 Violated in 3 structures by 0.01 A. Peak 7205 from cnoeabs.peaks (7.20, 4.21, 59.63 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 67 + HA VAL 66 OK 99 100 100 99 3.0-4.9 4829/316=83, 7204/3.2=55...(15) H LYS 65 + HA VAL 66 OK 95 96 100 99 4.6-5.0 1472/3.0=75, ~306=46...(12) HE ARG 81 - HA VAL 66 far 0 83 0 - 7.6-13.9 Violated in 0 structures by 0.00 A. Peak 7211 from cnoeabs.peaks (1.43, 2.84, 37.85 ppm; 4.94 A): 5 out of 16 assignments used, quality = 0.99: HB3 GLU 75 + HB3 TYR 67 OK 76 76 100 100 2.6-4.9 ~4687=59, 8332/2.6=55...(23) HB3 GLU 75 + HB2 TYR 67 OK 76 76 100 100 2.8-4.3 ~4687=59, 8332/2.6=55...(24) HB2 LEU 51 + HB2 ASN 79 OK 67 98 100 68 4.0-5.0 6937/7471=27...(5) HD2 LYS 65 + HB3 TYR 67 OK 42 90 50 92 4.6-9.6 ~8721=33, ~8723=32...(11) HD2 LYS 65 + HB2 TYR 67 OK 25 90 30 92 4.5-9.6 ~8721=33, ~8723=32...(11) HD3 LYS 65 - HB3 TYR 67 far 9 90 10 - 5.8-8.7 HD3 LYS 65 - HB2 TYR 67 far 5 90 5 - 4.9-8.6 HD2 LYS 65 - HB2 ASN 79 far 0 89 0 - 6.3-9.1 HD3 LYS 65 - HB2 ASN 79 far 0 89 0 - 6.7-10.2 HB3 GLU 75 - HB2 ASN 79 far 0 75 0 - 6.9-8.3 QB ALA 98 - HB2 ASN 79 far 0 99 0 - 7.3-8.1 HB3 LEU 45 - HB2 ASN 79 far 0 75 0 - 7.9-9.3 HB2 LEU 51 - HB2 TYR 67 far 0 99 0 - 8.2-10.0 QB ALA 98 - HB2 TYR 67 far 0 100 0 - 9.1-10.4 HB2 LEU 51 - HB3 TYR 67 far 0 99 0 - 9.5-11.6 HB3 LEU 101 - HB2 ASN 79 far 0 95 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 7212 from cnoeabs.peaks (0.91, 2.84, 37.85 ppm; 4.98 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 49 + HB2 ASN 79 OK 91 91 100 100 3.4-4.8 7381/3.5=79, 7383/3.5=62...(14) QG2 VAL 49 + HB2 TYR 67 OK 87 92 100 94 3.4-4.9 7208/3.8=48...(10) QG2 VAL 49 + HB3 TYR 67 OK 82 92 100 89 3.6-5.8 7208/3.8=48...(9) QG1 VAL 49 + HB2 ASN 79 OK 74 75 100 99 4.4-5.4 ~7381=50, ~7383=50...(14) QG1 VAL 49 - HB2 TYR 67 poor 18 76 45 52 4.5-6.7 8496/4.8=18...(6) QG1 VAL 49 - HB3 TYR 67 far 4 76 5 - 4.7-7.3 Violated in 0 structures by 0.00 A. Peak 7213 from cnoeabs.peaks (0.69, 2.84, 37.85 ppm; 5.07 A): 5 out of 10 assignments used, quality = 1.00: QG1 VAL 66 + HB2 TYR 67 OK 100 100 100 100 3.9-4.7 5685/3.8=79, 7204/2.6=77...(17) QG1 VAL 66 + HB3 TYR 67 OK 99 100 100 100 4.8-5.1 5685/3.8=79, 7204/2.6=77...(16) QG1 VAL 66 + HB2 ASN 79 OK 99 99 100 100 2.6-5.5 7200/3.5=72, 7203/3.5=65...(20) HG3 GLU 75 + HB3 TYR 67 OK 95 96 100 100 4.2-5.8 8552/2.6=69, 4701/4.5=63...(14) HG3 GLU 75 + HB2 TYR 67 OK 91 96 95 100 4.5-6.2 8552/2.6=69, 4701/4.5=63...(14) QD2 LEU 54 - HB2 ASN 79 far 0 89 0 - 8.2-9.8 QD1 LEU 77 - HB2 TYR 67 far 0 100 0 - 8.5-9.7 HG3 GLU 75 - HB2 ASN 79 far 0 95 0 - 8.8-10.6 QD1 LEU 77 - HB2 ASN 79 far 0 100 0 - 9.1-9.4 QD1 LEU 77 - HB3 TYR 67 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7214 from cnoeabs.peaks (4.29, 6.79, 117.82 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.86: HB2 SER 78 + QE TYR 67 OK 86 86 100 100 2.0-2.9 7364=99, 1.8/7362=81...(10) HA LYS 65 - QE TYR 67 far 4 88 5 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 7215 from cnoeabs.peaks (4.13, 6.79, 117.82 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.87: HB3 SER 78 + QE TYR 67 OK 87 87 100 100 2.0-3.4 7362=100, 1.8/7364=86...(11) HB3 SER 72 - QE TYR 67 far 0 86 0 - 6.2-9.6 HA ILE 63 - QE TYR 67 far 0 86 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 7216 from cnoeabs.peaks (3.57, 6.79, 117.82 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.82: HA GLU 75 + QE TYR 67 OK 82 82 100 100 2.0-3.8 8330=97, 4686/2.2=91...(16) HA2 GLY 48 - QE TYR 67 far 0 85 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 7217 from cnoeabs.peaks (2.69, 6.79, 117.82 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.83: HE3 LYS 65 + QE TYR 67 OK 83 83 100 100 2.0-5.4 8652=97, 1.8/8653=93...(12) Violated in 4 structures by 0.06 A. Peak 7218 from cnoeabs.peaks (2.55, 6.79, 117.82 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.83: HE2 LYS 65 + QE TYR 67 OK 83 83 100 100 2.2-4.1 8653=97, 1.8/8652=92...(11) Violated in 0 structures by 0.00 A. Peak 7219 from cnoeabs.peaks (1.78, 6.79, 117.82 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.88: HB2 GLU 75 + QE TYR 67 OK 88 88 100 100 3.2-6.1 3.0/8330=86, 4687/2.2=83...(14) HB VAL 66 - QE TYR 67 far 5 49 10 - 6.2-7.8 HG3 ARG 71 - QE TYR 67 far 3 69 5 - 6.0-11.3 Violated in 4 structures by 0.08 A. Peak 7220 from cnoeabs.peaks (1.43, 6.79, 117.82 ppm; 4.87 A): 3 out of 4 assignments used, quality = 0.99: HD2 LYS 65 + QE TYR 67 OK 83 83 100 100 2.2-5.7 3.0/8653=74, 3.0/8652=73...(18) HD3 LYS 65 + QE TYR 67 OK 79 83 95 100 2.6-6.2 3.0/8653=74, 3.0/8652=73...(16) HB3 GLU 75 + QE TYR 67 OK 73 73 100 100 3.5-5.1 1.8/4698=77, 3.0/8330=75...(14) QB ALA 98 - QE TYR 67 far 0 83 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 7221 from cnoeabs.peaks (0.96, 6.79, 117.82 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.89: HG2 LYS 65 + QE TYR 67 OK 67 67 100 99 2.7-4.8 3.8/8653=68, 3.8/8652=67...(11) HG3 LYS 65 + QE TYR 67 OK 66 67 100 99 2.4-5.1 3.8/8653=68, 3.8/8652=67...(11) QD1 ILE 63 - QE TYR 67 far 0 67 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 7222 from cnoeabs.peaks (0.69, 6.79, 117.82 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.92: HG3 GLU 75 + QE TYR 67 OK 81 81 100 100 2.8-4.4 1.8/4697=80, 8552/2.2=68...(13) QG1 VAL 66 + QE TYR 67 OK 58 87 70 95 5.3-6.3 7204/2.2=77, 5685/6.4=38...(7) QD1 LEU 77 - QE TYR 67 far 0 88 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 7223 from cnoeabs.peaks (0.70, 4.18, 63.94 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 66 + HA PRO 68 OK 98 99 100 99 3.0-3.8 7181/2.3=61...(11) HG3 GLU 75 - HA PRO 68 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7224 from cnoeabs.peaks (3.59, 4.18, 63.94 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.80: HD2 PRO 70 + HA PRO 68 OK 80 81 100 100 3.4-3.7 1.8/7225=73, 8322=68...(7) HA2 GLY 48 - HA PRO 68 far 0 99 0 - 6.8-9.0 HA GLU 75 - HA PRO 68 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 7225 from cnoeabs.peaks (3.46, 4.18, 63.94 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 70 + HA PRO 68 OK 99 100 100 99 4.4-4.7 1.8/7224=87, 7243/320=82...(4) Violated in 0 structures by 0.00 A. Peak 7226 from cnoeabs.peaks (0.89, 2.23, 32.13 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.98: QG1 VAL 49 + HB2 PRO 68 OK 94 96 100 99 2.7-4.1 6905/2.3=78...(11) QG2 VAL 49 + HB2 PRO 68 OK 59 68 90 96 3.5-5.4 ~6905=50, 5161=32...(10) Violated in 0 structures by 0.00 A. Peak 7227 from cnoeabs.peaks (0.70, 2.23, 32.13 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 66 + HB2 PRO 68 OK 99 99 100 100 2.9-4.2 7181=94, 7223/2.3=81...(14) Violated in 0 structures by 0.00 A. Peak 7228 from cnoeabs.peaks (0.90, 1.98, 32.13 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.96: QG1 VAL 49 + HB3 PRO 68 OK 88 89 100 99 3.6-4.8 6905/2.3=80, 7226/1.8=52...(10) QG2 VAL 49 + HB3 PRO 68 OK 71 81 90 97 3.6-5.5 ~6905=58, 7240/3.9=45...(9) Violated in 0 structures by 0.00 A. Peak 7229 from cnoeabs.peaks (0.68, 1.98, 32.13 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.90: QG1 VAL 66 + HB3 PRO 68 OK 90 90 100 100 4.3-5.3 7181/1.8=85, 7179/2.3=83...(14) Violated in 12 structures by 0.11 A. Peak 7232 from cnoeabs.peaks (0.12, 1.98, 27.06 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.55: QG1 VAL 110 + HG LEU 114 OK 55 55 100 100 3.0-3.8 7875/2.1=84, 7874/2.1=74...(12) QD2 LEU 84 - HG LEU 114 far 0 55 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 7233 from cnoeabs.peaks (0.69, 1.87, 27.06 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.40: QG1 VAL 66 + HG3 PRO 68 OK 40 100 40 100 3.8-5.6 7179=98, 7181/2.3=66...(12) QD2 LEU 54 - HG LEU 55 far 0 79 0 - 6.7-6.9 QD2 LEU 24 - HG LEU 55 far 0 53 0 - 7.9-8.9 QG1 VAL 66 - HG LEU 55 far 0 91 0 - 8.2-9.2 HG3 GLU 75 - HG3 PRO 68 far 0 96 0 - 8.8-10.8 Violated in 19 structures by 0.90 A. Peak 7234 from cnoeabs.peaks (0.70, 1.98, 27.06 ppm; 3.79 A): 3 out of 4 assignments used, quality = 0.86: QG1 VAL 66 + HG2 PRO 68 OK 65 100 65 100 3.3-5.2 7179/1.8=71, 7181/2.3=57...(12) QD1 LEU 114 + HG LEU 114 OK 39 39 100 100 2.1-2.1 2.1=100 QD2 LEU 54 + HG LEU 114 OK 36 66 85 64 4.2-4.8 5096/2.1=22, ~6985=18...(8) HG3 GLU 75 - HG2 PRO 68 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7235 from cnoeabs.peaks (0.68, 3.91, 51.16 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 66 + HD2 PRO 68 OK 90 90 100 100 3.3-4.6 7179/2.3=69, 7181/3.0=56...(18) QG1 VAL 66 + HD3 PRO 68 OK 90 90 100 100 1.9-3.6 7179/2.3=69, 2.1/7236=62...(17) HG3 GLU 75 - HD2 PRO 68 far 0 76 0 - 7.3-8.9 HG3 GLU 75 - HD3 PRO 68 far 0 76 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 7236 from cnoeabs.peaks (0.77, 3.92, 51.16 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.75: QG2 VAL 66 + HD3 PRO 68 OK 75 100 75 100 4.2-5.8 ~7179=58, ~7233=56...(18) QG2 VAL 66 - HD2 PRO 68 far 15 100 15 - 5.5-6.5 QG2 ILE 63 - HD3 PRO 68 far 0 98 0 - 6.5-7.8 QG2 ILE 63 - HD2 PRO 68 far 0 98 0 - 7.6-9.0 Violated in 14 structures by 0.56 A. Peak 7237 from cnoeabs.peaks (2.84, 3.92, 51.16 ppm; 4.39 A): 4 out of 8 assignments used, quality = 1.00: HB2 TYR 67 + HD3 PRO 68 OK 100 100 100 100 5.0-5.1 4.8=77, 3.0/8314=42...(16) HB3 TYR 67 + HD3 PRO 68 OK 100 100 100 100 4.3-5.0 4.8=77, 3.0/8314=42...(15) HB3 TYR 67 + HD2 PRO 68 OK 99 100 100 99 3.1-4.3 4.8=77, 3.0/8314=42...(14) HB2 TYR 67 + HD2 PRO 68 OK 99 100 100 99 4.2-4.8 4.8=77, 3.0/8314=42...(14) HG CYS 52 - HD3 PRO 68 far 0 93 0 - 5.9-10.9 HB2 ASN 79 - HD3 PRO 68 far 0 100 0 - 7.1-8.3 HG CYS 52 - HD2 PRO 68 far 0 93 0 - 7.3-11.9 HB2 ASN 79 - HD2 PRO 68 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7238 from cnoeabs.peaks (9.60, 3.91, 51.16 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: H TYR 67 + HD2 PRO 68 OK 100 100 100 100 3.3-4.8 4.8=100 H TYR 67 + HD3 PRO 68 OK 100 100 100 100 2.8-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 7239 from cnoeabs.peaks (7.20, 3.91, 51.16 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: QD TYR 67 + HD3 PRO 68 OK 99 100 100 99 4.0-5.1 4577/3.8=72, 4829/4.8=55...(11) QD TYR 67 + HD2 PRO 68 OK 98 100 100 99 3.3-4.4 4577/3.8=72, 4829/4.8=55...(10) H LYS 65 - HD3 PRO 68 far 0 85 0 - 7.5-9.4 H LYS 65 - HD2 PRO 68 far 0 85 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 7245 from cnoeabs.peaks (3.47, 4.58, 53.03 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 70 + HA GLU 69 OK 99 99 100 100 2.1-2.1 7266=99, 1.8/7265=76...(9) HD3 PRO 70 - HA ASP 47 far 0 95 0 - 5.2-7.2 HB2 SER 44 - HA ASP 47 far 0 91 0 - 7.4-9.0 HB3 SER 44 - HA ASP 47 far 0 52 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 7246 from cnoeabs.peaks (3.59, 4.58, 53.03 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.89: HD2 PRO 70 + HA GLU 69 OK 80 81 100 99 2.9-3.0 3.8=99 HA2 GLY 48 + HA ASP 47 OK 47 94 80 63 4.5-5.2 ~207=24, ~209=22...(5) HD2 PRO 70 - HA ASP 47 far 0 74 0 - 5.7-7.1 HA GLU 75 - HA ASP 47 far 0 96 0 - 8.3-10.0 HA2 GLY 48 - HA GLU 69 far 0 99 0 - 8.6-11.0 HA GLU 75 - HA GLU 69 far 0 100 0 - 9.0-10.1 HA LEU 51 - HA ASP 47 far 0 52 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 7247 from cnoeabs.peaks (3.46, 2.15, 36.01 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 70 + HG2 GLU 69 OK 100 100 100 100 4.0-5.3 7266/3778=84...(7) Violated in 1 structures by 0.02 A. Peak 7248 from cnoeabs.peaks (3.46, 2.09, 36.01 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 70 + HG3 GLU 69 OK 100 100 100 100 5.1-5.3 7266/3784=87...(7) Violated in 20 structures by 0.04 A. Peak 7249 from cnoeabs.peaks (3.61, 2.09, 36.01 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 70 + HG3 GLU 69 OK 100 100 100 100 5.3-5.7 7265/3784=90...(9) Violated in 19 structures by 0.14 A. Peak 7250 from cnoeabs.peaks (3.60, 2.15, 36.01 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 70 + HG2 GLU 69 OK 97 97 100 100 4.9-5.1 1.8/7247=90...(8) HA GLU 75 - HG2 GLU 69 far 0 90 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 7251 from cnoeabs.peaks (3.45, 1.94, 30.00 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 70 + HB3 GLU 69 OK 97 97 100 100 4.4-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 7252 from cnoeabs.peaks (3.45, 1.83, 30.00 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 70 + HB2 GLU 69 OK 97 97 100 100 4.3-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 7253 from cnoeabs.peaks (1.44, 2.24, 33.65 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLU 75 + HB2 PRO 70 OK 99 99 100 100 2.3-4.1 7316=87, 7315/1.8=83...(18) HD2 LYS 65 - HB2 PRO 70 far 0 100 0 - 8.7-13.4 HD2 LYS 46 - HB2 PRO 70 far 0 92 0 - 8.8-12.1 QB ALA 98 - HB2 PRO 70 far 0 83 0 - 9.1-10.4 HB2 LEU 51 - HB2 PRO 70 far 0 76 0 - 9.3-11.5 HD3 LYS 65 - HB2 PRO 70 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 7254 from cnoeabs.peaks (0.89, 2.24, 33.65 ppm; 5.26 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 49 - HB2 PRO 70 far 0 100 0 - 6.5-8.1 HG13 ILE 80 - HB2 PRO 70 far 0 87 0 - 8.3-11.1 Violated in 20 structures by 2.05 A. Peak 7255 from cnoeabs.peaks (2.82, 2.10, 33.65 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.96: HB2 TYR 67 + HB3 PRO 70 OK 82 85 100 96 2.3-4.5 8312/2.3=26, 1.8/7377=25...(22) HB3 TYR 67 + HB3 PRO 70 OK 78 85 95 97 2.5-5.5 ~7461=29, 7280/329=26...(21) HB2 CYS 76 - HB3 PRO 70 far 15 100 15 - 4.6-6.1 HB2 ASN 79 - HB3 PRO 70 far 0 76 0 - 6.4-7.8 Violated in 1 structures by 0.01 A. Peak 7256 from cnoeabs.peaks (1.77, 2.10, 33.65 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 GLU 75 + HB3 PRO 70 OK 100 100 100 100 2.2-3.4 1.8/7257=72, ~7253=52...(16) HG3 ARG 71 - HB3 PRO 70 far 0 87 0 - 5.4-7.5 HB VAL 66 - HB3 PRO 70 far 0 65 0 - 8.7-10.5 HB3 LYS 46 - HB3 PRO 70 far 0 76 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 7257 from cnoeabs.peaks (1.44, 2.10, 33.65 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLU 75 + HB3 PRO 70 OK 96 96 100 100 2.0-3.9 7315=89, 1.8/7256=83...(18) HD2 LYS 65 - HB3 PRO 70 far 0 100 0 - 7.3-11.8 HD3 LYS 65 - HB3 PRO 70 far 0 100 0 - 8.1-12.1 QB ALA 98 - HB3 PRO 70 far 0 92 0 - 9.2-10.3 HB2 LEU 51 - HB3 PRO 70 far 0 87 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 7258 from cnoeabs.peaks (0.92, 2.10, 33.65 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 49 + HB3 PRO 70 OK 100 100 100 100 3.7-5.0 6909/2.3=97, 8280/2.3=94...(9) Violated in 0 structures by 0.00 A. Peak 7259 from cnoeabs.peaks (2.84, 2.24, 33.65 ppm; 4.40 A): 3 out of 4 assignments used, quality = 0.99: HB2 TYR 67 + HB2 PRO 70 OK 88 100 90 98 2.8-5.5 7461/2.3=45, 8312/2.3=33...(18) HB3 TYR 67 + HB2 PRO 70 OK 84 100 85 98 3.9-5.8 7280/3.9=36, 8312/2.3=33...(17) HB2 CYS 76 + HB2 PRO 70 OK 66 76 90 97 3.4-5.6 3.0/8320=67, 4.0/7322=47...(8) HB2 ASN 79 - HB2 PRO 70 far 0 100 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 7260 from cnoeabs.peaks (0.92, 2.35, 28.63 ppm; 3.78 A): 3 out of 11 assignments used, quality = 1.00: QG2 VAL 49 + HG2 PRO 70 OK 100 100 100 100 2.4-3.9 8280=97, 6909/1.8=82...(11) QD1 ILE 63 + HB3 GLU 82 OK 62 64 100 96 1.9-4.3 8648/3.0=39, 7150/3.0=34...(17) QD1 ILE 63 + HB2 GLU 82 OK 59 64 95 96 2.3-5.0 8648/3.0=39, 7150/3.0=34...(17) QD1 LEU 55 - HB3 GLU 82 far 0 78 0 - 6.4-9.0 QD1 LEU 55 - HB2 GLU 82 far 0 78 0 - 6.6-9.6 QG2 VAL 49 - HB2 GLU 82 far 0 97 0 - 7.4-9.6 QG2 VAL 49 - HB3 GLU 82 far 0 97 0 - 7.4-9.7 HB2 GLN 42 - HB2 GLN 103 far 0 75 0 - 8.8-11.7 QD1 LEU 117 - HB3 GLU 82 far 0 97 0 - 8.9-10.6 QD1 LEU 117 - HB2 GLU 82 far 0 97 0 - 9.1-11.3 QD1 LEU 27 - HG2 PRO 70 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7261 from cnoeabs.peaks (0.75, 2.35, 28.63 ppm; 4.76 A): 4 out of 10 assignments used, quality = 1.00: QG2 ILE 63 + HB3 GLU 82 OK 95 95 100 100 2.2-4.7 7143/3.0=78, 8649/3.0=78...(20) QG2 ILE 63 + HB2 GLU 82 OK 95 95 100 100 3.0-5.0 7143/3.0=78, 8649/3.0=78...(20) QG2 VAL 66 + HB3 GLU 82 OK 64 76 95 89 3.0-6.1 7453/3.0=29, 7455/3.0=26...(12) QG2 VAL 66 + HB2 GLU 82 OK 64 76 95 89 2.8-5.8 7453/3.0=29, 7455/3.0=26...(12) QG2 VAL 66 - HG2 PRO 70 far 0 81 0 - 6.1-8.7 QD1 LEU 84 - HB3 GLU 82 far 0 97 0 - 6.3-7.6 QD1 LEU 84 - HB2 GLU 82 far 0 97 0 - 6.4-7.3 QD1 LEU 91 - HB3 GLU 82 far 0 96 0 - 9.6-11.1 QD2 LEU 93 - HB3 GLU 82 far 0 98 0 - 9.7-10.9 QG2 ILE 63 - HG2 PRO 70 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 7262 from cnoeabs.peaks (0.92, 3.61, 49.41 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 49 + HD2 PRO 70 OK 100 100 100 100 2.6-3.3 6906/1.8=76, 6909/2.3=67...(13) Violated in 0 structures by 0.00 A. Peak 7263 from cnoeabs.peaks (0.92, 3.46, 49.41 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 49 + HD3 PRO 70 OK 100 100 100 100 3.0-4.0 6906=100, 7262/1.8=73...(9) Violated in 2 structures by 0.02 A. Peak 7264 from cnoeabs.peaks (0.89, 2.04, 28.63 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 49 - HG3 PRO 70 far 0 100 0 - 5.3-7.1 HG13 ILE 80 - HG3 PRO 70 far 0 87 0 - 8.1-11.0 Violated in 20 structures by 2.20 A. Peak 7265 from cnoeabs.peaks (4.58, 3.61, 49.41 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 69 + HD2 PRO 70 OK 99 100 100 100 2.9-3.0 6874=86, 7266/1.8=74...(9) HA ASP 47 - HD2 PRO 70 far 0 100 0 - 5.7-7.1 HA LEU 45 - HD2 PRO 70 far 0 97 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7266 from cnoeabs.peaks (4.58, 3.46, 49.41 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 69 + HD3 PRO 70 OK 99 100 100 99 2.1-2.1 7245=78, 7265/1.8=66...(9) HA ASP 47 - HD3 PRO 70 far 0 100 0 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 7267 from cnoeabs.peaks (8.11, 2.10, 33.65 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: HD22 ASN 79 + HB3 PRO 70 OK 99 99 100 100 2.7-4.0 7272/2.3=91, ~7273=64...(16) Violated in 0 structures by 0.00 A. Peak 7268 from cnoeabs.peaks (7.40, 2.10, 33.65 ppm; 4.34 A): 3 out of 3 assignments used, quality = 0.99: HD21 ASN 79 + HB3 PRO 70 OK 90 100 90 100 3.6-5.5 7273/2.3=74, 1.7/7267=65...(19) H SER 72 + HB3 PRO 70 OK 83 92 95 95 3.9-5.8 1474/329=61, 7269/1.8=42...(7) H GLU 75 + HB3 PRO 70 OK 69 99 70 100 4.7-5.6 7305/1.8=64, 7304=64...(10) Violated in 1 structures by 0.00 A. Peak 7269 from cnoeabs.peaks (7.42, 2.24, 33.65 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.92: H SER 72 + HB2 PRO 70 OK 85 100 95 89 2.3-5.1 1474/3.9=55...(6) H GLU 75 + HB2 PRO 70 OK 51 71 75 95 4.3-5.5 4.0/7253=37, 7305=37...(11) HD21 ASN 79 - HB2 PRO 70 poor 18 92 20 - 3.7-6.9 Violated in 6 structures by 0.08 A. Peak 7270 from cnoeabs.peaks (7.41, 2.35, 28.63 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.95: HD21 ASN 79 + HG2 PRO 70 OK 95 100 95 100 2.7-5.4 7273/1.8=78, ~7272=67...(17) HE21 GLN 105 - HB2 GLN 103 poor 16 59 80 34 2.8-5.7 336/1.8=19, 768/8321=10 H SER 72 - HG2 PRO 70 far 10 97 10 - 3.9-7.4 HD21 ASN 79 - HB2 GLU 82 far 0 98 0 - 5.5-8.6 H GLU 75 - HG2 PRO 70 far 0 95 0 - 6.3-7.6 HD21 ASN 79 - HB3 GLU 82 far 0 98 0 - 6.7-9.1 Violated in 7 structures by 0.17 A. Peak 7271 from cnoeabs.peaks (8.11, 2.35, 28.63 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: HD22 ASN 79 + HG2 PRO 70 OK 100 100 100 100 2.6-5.4 7272/1.8=93, 1.7/7270=70...(16) H GLN 105 + HB2 GLN 103 OK 52 55 100 95 3.8-5.4 7781/1.8=68, 520/4.4=50...(7) H LEU 55 - HB3 GLU 82 far 0 91 0 - 6.9-9.4 HD22 ASN 79 - HB2 GLU 82 far 0 98 0 - 7.0-8.7 HD22 ASN 79 - HB3 GLU 82 far 0 98 0 - 7.0-9.4 H LEU 55 - HB2 GLU 82 far 0 91 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 7272 from cnoeabs.peaks (8.11, 2.04, 28.63 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.35: HD22 ASN 79 + HG3 PRO 70 OK 35 100 35 99 3.3-5.8 1.7/7273=65...(15) Violated in 19 structures by 1.13 A. Peak 7273 from cnoeabs.peaks (7.40, 2.04, 28.63 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.35: HD21 ASN 79 + HG3 PRO 70 OK 35 99 35 100 3.4-6.9 1.7/7272=85, 7380=75...(16) H SER 72 - HG3 PRO 70 far 12 81 15 - 4.8-6.6 H GLU 75 - HG3 PRO 70 far 0 100 0 - 6.6-7.8 Violated in 18 structures by 1.35 A. Peak 7274 from cnoeabs.peaks (8.26, 3.61, 49.41 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H GLU 69 + HD2 PRO 70 OK 100 100 100 100 3.2-3.4 7244=100, 7243/1.8=82...(16) H VAL 49 - HD2 PRO 70 far 5 96 5 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 7275 from cnoeabs.peaks (8.12, 3.61, 49.41 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.87: HD22 ASN 79 + HD2 PRO 70 OK 87 87 100 100 3.3-4.9 1.7/7276=79, 7272/2.3=73...(15) Violated in 0 structures by 0.00 A. Peak 7276 from cnoeabs.peaks (7.42, 3.61, 49.41 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.93: HD21 ASN 79 + HD2 PRO 70 OK 93 93 100 100 4.1-6.1 1.7/7275=84, 7380/2.3=82...(16) H SER 72 - HD2 PRO 70 far 10 100 10 - 5.9-8.1 H GLU 75 - HD2 PRO 70 far 0 73 0 - 7.7-8.5 Violated in 7 structures by 0.13 A. Peak 7277 from cnoeabs.peaks (8.26, 3.46, 49.41 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: H GLU 69 + HD3 PRO 70 OK 100 100 100 100 3.9-4.1 7243=99, 7244/1.8=87...(12) H VAL 49 - HD3 PRO 70 far 0 96 0 - 5.6-6.7 Violated in 0 structures by 0.00 A. Peak 7278 from cnoeabs.peaks (8.13, 3.46, 49.41 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.57: HD22 ASN 79 + HD3 PRO 70 OK 57 60 95 100 4.7-6.4 7275/1.8=76, ~7273=71...(12) Violated in 15 structures by 0.35 A. Peak 7281 from cnoeabs.peaks (8.35, 4.14, 66.71 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.89: H SER 74 + HB3 SER 72 OK 89 99 100 91 2.5-3.3 7282/1.8=69, 346/4.5=45...(5) H ILE 80 - HB3 SER 72 far 0 83 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 7282 from cnoeabs.peaks (8.36, 3.77, 66.71 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.76: H SER 74 + HB2 SER 72 OK 76 85 100 90 2.6-4.5 7281/1.8=76, 346/4.5=41...(4) Violated in 0 structures by 0.00 A. Peak 7286 from cnoeabs.peaks (1.77, 3.77, 66.71 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.53: HB2 GLU 75 + HB2 SER 72 OK 53 100 100 53 2.3-5.5 339/3.9=27, 4.0/3898=24 HG3 ARG 71 - HB2 SER 72 far 13 87 15 - 4.4-7.2 Violated in 7 structures by 0.13 A. Peak 7290 from cnoeabs.peaks (1.23, 1.84, 35.91 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.91: HG LEU 77 + HG2 GLU 73 OK 75 100 75 100 2.6-6.1 2.1/8741=48, 7344=45...(17) HG LEU 77 + HG3 GLU 73 OK 65 100 65 100 2.3-5.9 2.1/8741=45, 2.1/8740=44...(17) HG LEU 77 - HG2 GLU 75 far 0 65 0 - 7.4-8.3 Violated in 8 structures by 0.13 A. Peak 7291 from cnoeabs.peaks (6.88, 3.74, 59.68 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 102 + HA GLU 73 OK 99 99 100 100 3.0-4.1 4749=99, 4757/3.0=67...(9) HE22 GLN 103 - HA GLU 73 far 0 81 0 - 8.2-10.0 H LYS 46 - HA GLU 73 far 0 78 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 7292 from cnoeabs.peaks (6.87, 2.19, 29.69 ppm; 4.87 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 102 + HB2 GLU 73 OK 100 100 100 100 2.0-4.6 4757/1.8=94, 4756=92...(8) QE TYR 102 - HG12 ILE 80 far 0 64 0 - 6.0-7.8 HE22 GLN 103 - HB2 GLU 73 far 0 76 0 - 6.5-8.9 H LYS 46 - HG12 ILE 80 far 0 40 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 7293 from cnoeabs.peaks (6.86, 1.84, 35.91 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 102 + HG3 GLU 73 OK 99 100 100 100 2.0-5.3 4757/2.9=70, 4756/2.9=69...(11) QE TYR 102 + HG2 GLU 73 OK 94 100 95 100 2.0-5.4 4757/2.9=70, 4756/2.9=69...(11) QE TYR 102 - HG2 GLU 75 far 0 65 0 - 7.7-9.1 Violated in 1 structures by 0.01 A. Peak 7295 from cnoeabs.peaks (7.56, 3.78, 62.01 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.92: H CYS 76 + HB2 SER 74 OK 84 100 85 98 4.8-6.3 1646/3.0=80, 356/4.6=68...(9) H CYS 76 + HB3 SER 74 OK 49 100 50 99 5.0-6.6 1646/3.0=80, 356/4.6=68...(8) Violated in 10 structures by 0.13 A. Peak 7296 from cnoeabs.peaks (8.07, 3.78, 62.01 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.71: H SER 78 + HB3 SER 74 OK 60 100 65 93 5.1-6.3 1658/3.0=77, 4.3/7300=34...(5) H SER 78 + HB2 SER 74 OK 28 100 30 92 5.2-6.6 1658/3.0=77...(5) Violated in 17 structures by 0.20 A. Peak 7298 from cnoeabs.peaks (0.69, 3.95, 61.57 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 77 + HA SER 74 OK 100 100 100 100 2.0-3.0 7353=89, 2.1/8510=54...(12) HG3 GLU 75 - HA SER 74 far 0 87 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 7299 from cnoeabs.peaks (1.80, 3.78, 62.01 ppm; 4.81 A): 3 out of 4 assignments used, quality = 0.99: HG2 GLU 75 + HB2 SER 74 OK 89 97 100 92 3.1-5.7 1132/4.6=63, 7302/3.0=34...(8) HG2 GLU 75 + HB3 SER 74 OK 83 97 95 91 3.3-5.7 1132/4.6=63, 7302/3.0=34...(8) HB2 GLU 75 + HB2 SER 74 OK 38 65 65 89 4.5-6.9 1130/4.6=42, 4.3/7295=32...(8) HB2 GLU 75 - HB3 SER 74 poor 16 65 25 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 7300 from cnoeabs.peaks (1.69, 3.78, 62.01 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.71: HB3 LEU 77 + HB3 SER 74 OK 58 68 85 100 5.2-6.3 ~6087=58, ~6088=53...(10) HB3 LEU 77 + HB2 SER 74 OK 31 68 45 100 5.1-6.6 ~6087=58, ~6088=53...(10) Violated in 7 structures by 0.08 A. Peak 7301 from cnoeabs.peaks (0.67, 3.78, 62.01 ppm; 4.52 A): 4 out of 4 assignments used, quality = 0.99: QD1 LEU 77 + HB3 SER 74 OK 87 92 95 99 4.2-5.5 7298/3.0=68, ~8510=40...(12) QD1 LEU 77 + HB2 SER 74 OK 77 92 85 99 3.7-5.7 7298/3.0=68, ~8510=40...(12) HG3 GLU 75 + HB2 SER 74 OK 37 60 75 82 3.8-6.7 1133/4.6=32, 1.8/7299=30...(8) HG3 GLU 75 + HB3 SER 74 OK 29 60 60 80 4.1-6.7 1133/4.6=32, 1.8/7299=28...(7) Violated in 0 structures by 0.00 A. Peak 7302 from cnoeabs.peaks (1.80, 3.95, 61.57 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.96: HG2 GLU 75 + HA SER 74 OK 85 89 100 96 5.1-5.8 1132/3.6=76, 360/1646=57...(8) HB2 GLU 75 + HA SER 74 OK 69 81 90 96 5.5-6.6 1130/3.6=67, 4.3/1646=65...(10) Violated in 14 structures by 0.02 A. Peak 7308 from cnoeabs.peaks (3.77, 3.58, 59.35 ppm; 4.52 A): 3 out of 4 assignments used, quality = 0.95: HB3 SER 74 + HA GLU 75 OK 78 97 85 95 4.1-5.7 5718/2.9=36, 3945/4.7=29...(12) HB2 SER 74 + HA GLU 75 OK 68 96 75 95 4.1-5.7 5718/2.9=36, 7295/3.6=31...(12) HB2 SER 72 + HA GLU 75 OK 36 99 40 91 4.8-7.2 7286/3.0=59, 3.9/7287=45...(6) HA GLU 73 - HA GLU 75 far 0 65 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 7309 from cnoeabs.peaks (2.81, 3.58, 59.35 ppm; 5.31 A): 3 out of 4 assignments used, quality = 1.00: HB2 CYS 76 + HA GLU 75 OK 98 100 100 98 5.6-6.0 1136/3.6=87, 364/6092=58...(6) HB2 TYR 67 + HA GLU 75 OK 71 71 100 100 4.1-5.1 2.6/4686=93, 4.5/4693=69...(18) HB3 TYR 67 + HA GLU 75 OK 71 71 100 100 4.3-5.8 2.6/4686=93, 4.5/4693=69...(17) HB2 ASN 79 - HA GLU 75 far 0 60 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 7310 from cnoeabs.peaks (2.08, 3.58, 59.35 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.68: HB3 PRO 70 + HA GLU 75 OK 68 68 100 100 4.0-5.7 7315/3.0=72, ~7253=56...(19) HB3 ARG 81 - HA GLU 75 far 0 68 0 - 8.2-10.1 Violated in 2 structures by 0.03 A. Peak 7312 from cnoeabs.peaks (2.83, 1.78, 30.37 ppm; 4.93 A): 3 out of 4 assignments used, quality = 1.00: HB3 TYR 67 + HB2 GLU 75 OK 94 95 100 100 3.8-5.6 2.6/4687=71, ~8332=53...(20) HB2 TYR 67 + HB2 GLU 75 OK 94 95 100 100 3.4-5.3 2.6/4687=71, ~8332=53...(20) HB2 CYS 76 + HB2 GLU 75 OK 86 99 95 91 4.0-6.5 1136/358=72...(3) HB2 ASN 79 - HB2 GLU 75 far 0 89 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 7315 from cnoeabs.peaks (2.09, 1.45, 30.37 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.93: HB3 PRO 70 + HB3 GLU 75 OK 93 93 100 100 2.0-3.9 7257=83, 7256/1.8=75...(17) HG3 GLU 69 - HB3 GLU 75 far 0 100 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 7316 from cnoeabs.peaks (2.24, 1.45, 30.37 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 70 + HB3 GLU 75 OK 100 100 100 100 2.3-4.1 7253=99, 1.8/7315=88...(19) HB2 PRO 68 - HB3 GLU 75 far 0 99 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 7317 from cnoeabs.peaks (2.84, 1.45, 30.37 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: HB3 TYR 67 + HB3 GLU 75 OK 100 100 100 100 2.6-4.9 2.6/8332=62, ~4687=50...(24) HB2 TYR 67 + HB3 GLU 75 OK 100 100 100 100 2.8-4.3 2.6/8332=62, ~4687=50...(25) HB2 CYS 76 - HB3 GLU 75 poor 17 87 20 - 5.1-6.3 HB2 ASN 79 - HB3 GLU 75 far 0 99 0 - 6.9-8.3 HG CYS 52 - HB3 GLU 75 far 0 92 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 7318 from cnoeabs.peaks (4.48, 1.45, 30.37 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 70 + HB3 GLU 75 OK 100 100 100 100 2.0-3.5 2.3/7315=88, 2.3/7253=84...(14) HA ARG 71 + HB3 GLU 75 OK 35 100 35 100 5.4-6.7 3.0/7279=80, 3.6/7284=77...(7) Violated in 0 structures by 0.00 A. Peak 7319 from cnoeabs.peaks (4.50, 1.78, 30.37 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.98: HA PRO 70 + HB2 GLU 75 OK 90 90 100 100 3.0-4.1 2.3/7256=81, ~7315=57...(16) HA ARG 71 + HB2 GLU 75 OK 83 90 95 96 4.9-6.7 3.0/8335=63, ~7279=50...(6) Violated in 0 structures by 0.00 A. Peak 7325 from cnoeabs.peaks (2.21, 4.36, 62.51 ppm; 5.19 A): 1 out of 4 assignments used, quality = 0.57: HB2 PRO 70 + HA CYS 76 OK 57 57 100 100 3.3-4.4 1.8/8319=83, 2.3/7326=82...(10) HB2 GLU 73 - HA CYS 76 far 0 73 0 - 6.6-8.8 HB VAL 49 - HA CYS 76 far 0 65 0 - 6.7-7.9 HB2 PRO 68 - HA CYS 76 far 0 83 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 7326 from cnoeabs.peaks (2.06, 4.36, 62.51 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.92: HG3 PRO 70 + HA CYS 76 OK 92 92 100 100 3.5-5.5 2.3/8320=78, 2.3/8319=68...(11) HB3 ARG 81 - HA CYS 76 far 0 100 0 - 8.8-10.4 Violated in 6 structures by 0.10 A. Peak 7327 from cnoeabs.peaks (2.98, 2.82, 27.90 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: HB3 TYR 102 - HB2 CYS 76 far 0 95 0 - 5.9-7.0 Violated in 20 structures by 2.33 A. Peak 7328 from cnoeabs.peaks (7.22, 2.82, 27.90 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 102 + HB2 CYS 76 OK 99 99 100 100 3.5-4.6 2.2/4752=93, ~4750=76...(9) QD TYR 67 - HB2 CYS 76 far 4 89 5 - 5.9-7.3 QE PHE 96 - HB2 CYS 76 far 0 63 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7329 from cnoeabs.peaks (6.86, 2.82, 27.90 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 102 + HB2 CYS 76 OK 100 100 100 100 2.1-4.0 7749=99, 4750/1.8=96...(10) Violated in 0 structures by 0.00 A. Peak 7330 from cnoeabs.peaks (7.40, 4.36, 62.51 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HD21 ASN 79 + HA CYS 76 OK 98 100 100 98 1.9-5.2 1153/1662=54...(11) H GLU 75 + HA CYS 76 OK 92 99 95 98 5.0-5.3 356/2.9=79, 7306/3.0=55...(6) H SER 72 - HA CYS 76 far 9 92 10 - 5.1-7.4 Violated in 2 structures by 0.02 A. Peak 7331 from cnoeabs.peaks (4.58, 2.82, 27.90 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.73: HA ASP 47 + HB2 CYS 76 OK 73 100 80 91 4.1-5.8 7332/1.8=79...(3) HA ASN 99 - HB2 CYS 76 far 0 68 0 - 7.8-9.2 HA GLU 69 - HB2 CYS 76 far 0 100 0 - 8.4-11.1 HA LEU 45 - HB2 CYS 76 far 0 97 0 - 9.0-10.4 Violated in 13 structures by 0.49 A. Peak 7332 from cnoeabs.peaks (4.58, 3.11, 27.90 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.89: HA ASP 47 + HB3 CYS 76 OK 89 100 100 89 2.6-4.7 7331/1.8=76, 4738/4750=53 HA LEU 45 - HB3 CYS 76 far 0 90 0 - 7.4-10.5 HA ASN 99 - HB3 CYS 76 far 0 81 0 - 8.1-10.5 HA GLU 69 - HB3 CYS 76 far 0 100 0 - 8.2-10.4 Violated in 2 structures by 0.02 A. Peak 7333 from cnoeabs.peaks (7.23, 3.11, 27.90 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 102 + HB3 CYS 76 OK 99 99 100 100 3.1-5.4 2.2/4750=98, ~4752=78...(7) QE PHE 96 - HB3 CYS 76 far 0 93 0 - 8.4-11.5 HE ARG 71 - HB3 CYS 76 far 0 76 0 - 9.6-13.3 Violated in 1 structures by 0.01 A. Peak 7334 from cnoeabs.peaks (6.87, 3.11, 27.90 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 102 + HB3 CYS 76 OK 100 100 100 100 2.1-4.1 4750=100, 4752/1.8=96...(7) H LYS 46 - HB3 CYS 76 far 0 63 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 7336 from cnoeabs.peaks (7.88, 0.57, 22.68 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: H GLN 103 + QD2 LEU 77 OK 93 93 100 100 4.4-5.1 7768=92, 1738/7677=71...(9) Violated in 2 structures by 0.01 A. Peak 7337 from cnoeabs.peaks (7.23, 0.57, 22.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 102 + QD2 LEU 77 OK 100 100 100 100 2.0-2.9 4748=100, 2.5/7349=64...(23) QE PHE 96 - QD2 LEU 77 far 0 85 0 - 5.8-6.5 QD TYR 67 - QD2 LEU 77 far 0 68 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 7338 from cnoeabs.peaks (6.88, 0.57, 22.68 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.97: QE TYR 102 + QD2 LEU 77 OK 97 97 100 100 3.3-4.0 4762=95, 2.2/4748=95...(20) HE22 GLN 103 - QD2 LEU 77 poor 18 89 20 - 5.5-7.1 H LYS 46 - QD2 LEU 77 far 0 87 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 7339 from cnoeabs.peaks (7.22, 0.69, 25.71 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: QD TYR 102 + QD1 LEU 77 OK 100 100 100 100 2.9-4.1 4747=99, 4748/2.1=93...(19) QE PHE 96 - QD2 LEU 54 far 0 35 0 - 5.7-6.6 H VAL 26 - QD2 LEU 54 far 0 29 0 - 6.7-7.3 QD TYR 67 - QD1 LEU 77 far 0 81 0 - 7.2-8.0 QE PHE 96 - QD1 LEU 77 far 0 73 0 - 8.1-8.7 QE PHE 40 - QD2 LEU 54 far 0 57 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7340 from cnoeabs.peaks (6.88, 0.69, 25.71 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.99: QE TYR 102 + QD1 LEU 77 OK 97 97 100 100 3.0-4.2 4761=93, 4762/2.1=85...(14) HZ3 TRP 20 + QD2 LEU 54 OK 48 48 100 100 2.3-3.2 2.4/4664=78, 2.5/4641=68...(17) HE22 GLN 103 - QD1 LEU 77 far 0 89 0 - 5.6-7.1 H LYS 46 - QD2 LEU 54 far 0 43 0 - 8.3-9.2 H LYS 46 - QD1 LEU 77 far 0 87 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 7341 from cnoeabs.peaks (8.78, 0.57, 22.68 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ASN 99 + QD2 LEU 77 OK 100 100 100 100 3.4-4.4 7674=100, 3.0/7677=87...(9) Violated in 0 structures by 0.00 A. Peak 7342 from cnoeabs.peaks (9.07, 0.57, 22.68 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: H ARG 81 + QD2 LEU 77 OK 95 96 100 100 5.0-5.9 7432=82, 7659/7345=68...(7) H ARG 71 - QD2 LEU 77 far 0 83 0 - 9.0-10.1 Violated in 19 structures by 0.55 A. Peak 7343 from cnoeabs.peaks (1.41, 3.84, 57.64 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 98 + HA LEU 77 OK 97 98 100 99 2.3-3.5 7345/4019=84...(7) HB3 LEU 101 - HA LEU 77 far 0 71 0 - 6.0-6.6 HB2 LEU 51 - HA LEU 77 far 0 99 0 - 7.1-8.3 HD2 LYS 65 - HA LEU 77 far 0 60 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 7344 from cnoeabs.peaks (1.82, 1.23, 26.67 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.83: HG2 GLU 73 + HG LEU 77 OK 62 89 70 100 2.6-6.1 7354/2.1=48, 7290=45...(18) HG3 GLU 73 + HG LEU 77 OK 56 87 65 100 2.3-5.9 7354/2.1=44, 7346/2.1=43...(18) HG2 GLU 75 - HG LEU 77 far 0 99 0 - 7.4-8.3 Violated in 9 structures by 0.14 A. Peak 7345 from cnoeabs.peaks (1.41, 0.57, 22.68 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 98 + QD2 LEU 77 OK 98 98 100 99 1.7-2.5 7667=87, 7343/4019=29...(15) HB3 LEU 101 - QD2 LEU 77 far 0 71 0 - 4.5-5.4 HB2 LEU 51 - QD2 LEU 77 far 0 99 0 - 7.9-8.9 HB VAL 110 - QD2 LEU 77 far 0 83 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7346 from cnoeabs.peaks (1.82, 0.57, 22.68 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.66: HG3 GLU 73 + QD2 LEU 77 OK 48 87 55 100 3.0-6.0 8740=45, 7354/2.1=44...(17) HG2 GLU 73 + QD2 LEU 77 OK 35 89 40 100 3.3-6.7 7354/2.1=47, 1.8/8740=44...(17) HB3 GLN 105 - QD2 LEU 77 far 0 100 0 - 7.7-8.4 HG2 GLU 75 - QD2 LEU 77 far 0 99 0 - 8.2-8.9 Violated in 12 structures by 0.28 A. Peak 7347 from cnoeabs.peaks (1.91, 0.57, 22.68 ppm; 4.14 A): 2 out of 5 assignments used, quality = 0.99: HB ILE 80 + QD2 LEU 77 OK 97 97 100 100 3.7-4.5 7424=77, 3.2/7419=72...(11) HB3 GLU 73 + QD2 LEU 77 OK 54 100 55 99 3.4-6.2 7439/2.1=63, ~8738=41...(13) HB2 ARG 81 - QD2 LEU 77 far 0 100 0 - 5.4-7.4 HG LEU 84 - QD2 LEU 77 far 0 73 0 - 7.7-8.6 HB2 LEU 84 - QD2 LEU 77 far 0 98 0 - 8.6-9.9 Violated in 2 structures by 0.01 A. Peak 7348 from cnoeabs.peaks (2.85, 0.57, 22.68 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.88: HB2 CYS 76 + QD2 LEU 77 OK 65 68 100 95 3.6-5.4 4752/4762=59...(5) HB2 ASN 99 + QD2 LEU 77 OK 65 100 65 100 4.9-5.9 3.0/7677=80, 1.8/7680=69...(6) HB2 ASN 79 - QD2 LEU 77 far 0 100 0 - 7.9-8.4 HB2 TYR 67 - QD2 LEU 77 far 0 99 0 - 8.5-9.9 HG CYS 52 - QD2 LEU 77 far 0 99 0 - 9.2-13.2 HB3 TYR 67 - QD2 LEU 77 far 0 99 0 - 9.4-11.0 Violated in 1 structures by 0.00 A. Peak 7349 from cnoeabs.peaks (2.98, 0.57, 22.68 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.94: HB3 TYR 102 + QD2 LEU 77 OK 94 95 100 100 2.4-3.2 1.8/7350=72, 2.5/4748=64...(16) HA VAL 110 - QD2 LEU 77 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 7350 from cnoeabs.peaks (3.04, 0.57, 22.68 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HB2 TYR 102 + QD2 LEU 77 OK 100 100 100 100 1.9-2.6 1.8/7349=74, 2.5/4748=65...(15) Violated in 0 structures by 0.00 A. Peak 7351 from cnoeabs.peaks (4.05, 0.57, 22.68 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: HA TYR 102 + QD2 LEU 77 OK 100 100 100 100 3.7-4.7 7740=100, 3.0/7349=84...(10) Violated in 0 structures by 0.00 A. Peak 7352 from cnoeabs.peaks (4.56, 0.57, 22.68 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HA ASN 99 + QD2 LEU 77 OK 100 100 100 100 2.8-3.6 7677=100, 6180/7350=56...(13) HA ASP 47 - QD2 LEU 77 far 0 78 0 - 5.9-7.8 HA ASN 79 - QD2 LEU 77 far 0 97 0 - 7.8-8.2 HA GLU 82 - QD2 LEU 77 far 0 95 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 7353 from cnoeabs.peaks (3.96, 0.69, 25.71 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: HA SER 74 + QD1 LEU 77 OK 99 99 100 100 2.0-3.0 7298=98, 8510/2.1=57...(12) HA2 GLY 25 - QD2 LEU 54 far 0 38 0 - 9.0-9.7 HA THR 23 - QD2 LEU 54 far 0 38 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 7354 from cnoeabs.peaks (1.82, 0.69, 25.71 ppm; 3.53 A): 2 out of 10 assignments used, quality = 0.91: HG2 GLU 73 + QD1 LEU 77 OK 73 89 85 97 1.9-4.8 8741=35, 2.9/8738=31...(17) HG3 GLU 73 + QD1 LEU 77 OK 67 87 80 97 2.2-5.2 8741=33, 2.9/8738=31...(17) HB3 ARG 57 - QD2 LEU 54 far 0 53 0 - 5.6-7.5 HG2 GLU 75 - QD1 LEU 77 far 0 99 0 - 6.7-7.4 HG LEU 41 - QD2 LEU 54 far 0 51 0 - 6.7-9.0 HG3 ARG 53 - QD2 LEU 54 far 0 55 0 - 7.0-8.3 HB3 GLU 56 - QD2 LEU 54 far 0 27 0 - 7.2-8.5 HG13 ILE 63 - QD2 LEU 54 far 0 57 0 - 8.0-9.0 HG12 ILE 22 - QD2 LEU 54 far 0 32 0 - 8.2-8.8 HB3 GLN 105 - QD1 LEU 77 far 0 100 0 - 9.2-10.1 Violated in 5 structures by 0.07 A. Peak 7355 from cnoeabs.peaks (1.90, 1.19, 41.21 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.89: HB ILE 80 + HB2 LEU 77 OK 82 83 100 99 3.8-4.5 6109/3.0=67, 7424/3.1=60...(10) HB3 GLU 73 + HB2 LEU 77 OK 39 98 40 99 5.4-8.4 7439/3.1=70, ~8738=47...(12) HB2 ARG 81 - HB2 LEU 77 lone 1 99 95 1 4.3-6.5 HG LEU 84 - HB2 LEU 77 far 0 93 0 - 8.1-9.2 HB2 LEU 84 - HB2 LEU 77 far 0 100 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 7361 from cnoeabs.peaks (7.20, 4.13, 62.60 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 67 + HB3 SER 78 OK 100 100 100 100 3.2-4.3 2.2/4692=93, 4682/1.8=88...(11) HE ARG 81 - HB3 SER 78 far 0 85 0 - 5.7-10.1 H LYS 65 - HB3 SER 78 far 0 95 0 - 6.6-10.1 QD TYR 102 - HB3 SER 78 far 0 78 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 7362 from cnoeabs.peaks (6.79, 4.13, 62.60 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HB3 SER 78 OK 100 100 100 100 2.0-3.4 4692=99, 4683/1.8=88...(10) Violated in 0 structures by 0.00 A. Peak 7363 from cnoeabs.peaks (7.20, 4.30, 62.60 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 67 + HB2 SER 78 OK 100 100 100 100 2.1-4.1 4682=97, 2.2/4683=88...(12) HE ARG 81 - HB2 SER 78 far 0 85 0 - 6.6-10.6 H LYS 65 - HB2 SER 78 far 0 95 0 - 6.9-9.7 QD TYR 102 - HB2 SER 78 far 0 78 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 7364 from cnoeabs.peaks (6.79, 4.30, 62.60 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HB2 SER 78 OK 100 100 100 100 2.0-2.9 4683=99, 4692/1.8=86...(10) Violated in 0 structures by 0.00 A. Peak 7366 from cnoeabs.peaks (7.21, 4.17, 62.18 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.86: QD TYR 67 + HA SER 78 OK 82 97 85 100 5.1-6.2 2.2/7367=83, 4682/3.0=76...(14) HE ARG 81 + HA SER 78 OK 23 60 40 97 3.9-7.6 5.0/6114=63, 2.9/7443=58...(6) H LYS 65 - HA SER 78 far 0 100 0 - 7.9-10.0 QD TYR 102 - HA SER 78 far 0 96 0 - 8.6-9.4 Violated in 13 structures by 0.26 A. Peak 7367 from cnoeabs.peaks (6.79, 4.17, 62.18 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 67 + HA SER 78 OK 100 100 100 100 4.5-5.0 4692/4035=90...(11) HD22 ASN 99 - HA SER 78 far 0 60 0 - 9.8-12.8 Violated in 5 structures by 0.04 A. Peak 7373 from cnoeabs.peaks (3.58, 3.88, 37.82 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 48 + HB3 ASN 79 OK 100 100 100 100 1.9-3.6 6882/1.8=91, 1.8/7374=90...(12) HD2 PRO 70 - HB3 ASN 79 far 0 68 0 - 6.2-7.8 HA GLU 75 - HB3 ASN 79 far 0 100 0 - 6.4-7.3 HA LEU 51 - HB3 ASN 79 far 0 71 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 7374 from cnoeabs.peaks (4.25, 3.88, 37.82 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 48 + HB3 ASN 79 OK 100 100 100 100 2.0-3.4 6887=93, 6888/1.8=81...(12) Violated in 0 structures by 0.00 A. Peak 7375 from cnoeabs.peaks (4.25, 2.84, 37.82 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HA3 GLY 48 + HB2 ASN 79 OK 100 100 100 100 3.1-4.5 6888=96, 6887/1.8=75...(16) HA CYS 52 + HB2 ASN 79 OK 32 71 60 76 4.5-6.3 3.0/6955=29, 3.0/6954=26...(8) HA3 GLY 48 - HB2 TYR 67 far 0 100 0 - 6.5-8.8 HA3 GLY 48 - HB3 TYR 67 far 0 100 0 - 8.3-10.5 HA CYS 52 - HB2 TYR 67 far 0 70 0 - 8.6-11.4 Violated in 1 structures by 0.00 A. Peak 7376 from cnoeabs.peaks (3.60, 2.84, 37.82 ppm; 4.96 A): 5 out of 9 assignments used, quality = 1.00: HA GLU 75 + HB2 TYR 67 OK 96 97 100 100 4.1-5.1 4686/2.6=80, 8330/4.5=57...(18) HA GLU 75 + HB3 TYR 67 OK 96 97 100 100 4.3-5.8 4686/2.6=80, 8330/4.5=57...(18) HA2 GLY 48 + HB2 ASN 79 OK 95 95 100 100 3.0-4.3 6882=92, 1.8/6888=91...(14) HD2 PRO 70 + HB2 TYR 67 OK 89 89 100 100 3.1-4.4 2.3/7461=55, 8323=41...(19) HD2 PRO 70 + HB3 TYR 67 OK 89 89 100 99 3.2-4.5 8323=41, ~7461=41...(18) HA2 GLY 48 - HB2 TYR 67 far 9 93 10 - 5.8-8.6 HD2 PRO 70 - HB2 ASN 79 far 0 90 0 - 6.4-8.0 HA2 GLY 48 - HB3 TYR 67 far 0 93 0 - 7.0-10.3 HA GLU 75 - HB2 ASN 79 far 0 97 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 7377 from cnoeabs.peaks (2.08, 2.84, 37.82 ppm; 4.91 A): 2 out of 8 assignments used, quality = 0.97: HB3 PRO 70 + HB2 TYR 67 OK 83 84 100 100 2.3-4.5 2.3/7461=54, 2.3/8312=39...(22) HB3 PRO 70 + HB3 TYR 67 OK 83 84 100 100 2.5-5.5 3.9/7280=44, 7255/1.8=41...(21) HB3 PRO 70 - HB2 ASN 79 far 0 85 0 - 6.4-7.8 HG3 GLU 69 - HB3 TYR 67 far 0 99 0 - 6.9-7.9 HG3 GLU 69 - HB2 TYR 67 far 0 99 0 - 7.8-8.9 HB ILE 63 - HB2 ASN 79 far 0 81 0 - 7.8-9.8 HG2 GLU 64 - HB2 ASN 79 far 0 95 0 - 10.0-12.3 HB ILE 63 - HB2 TYR 67 far 0 79 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 7389 from cnoeabs.peaks (7.08, 3.64, 66.48 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 96 + HA ILE 80 OK 100 100 100 100 4.1-5.4 4732/7423=75...(12) Violated in 7 structures by 0.07 A. Peak 7390 from cnoeabs.peaks (8.47, 1.27, 19.03 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: H TYR 102 + QG2 ILE 80 OK 98 99 100 100 4.2-5.2 505/7401=59, 501/8514=53...(14) H GLU 82 + QG2 ILE 80 OK 72 73 100 98 4.7-5.2 3.6/7409=56, 4.3/7438=47...(8) H LEU 84 + QG2 ILE 80 OK 70 71 100 99 4.0-4.9 4.6/8357=59, 4.6/8356=52...(8) Violated in 0 structures by 0.00 A. Peak 7391 from cnoeabs.peaks (7.26, 1.27, 19.03 ppm; 3.39 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 96 + QG2 ILE 80 OK 94 97 100 98 3.5-4.3 4711=62, 4713/8357=35...(17) QE PHE 96 + QG2 ILE 80 OK 90 90 100 99 2.0-2.9 2.2/4711=52, 4721=45...(24) Violated in 0 structures by 0.00 A. Peak 7392 from cnoeabs.peaks (7.11, 1.27, 19.03 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 83 + QG2 ILE 80 OK 97 99 100 98 3.1-4.3 2.5/7428=54...(14) HZ PHE 96 + QG2 ILE 80 OK 62 63 100 99 2.2-3.3 3.8/4711=50, 2.2/4721=43...(20) Violated in 0 structures by 0.00 A. Peak 7393 from cnoeabs.peaks (6.98, 1.27, 19.03 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.97: H LEU 101 + QG2 ILE 80 OK 97 97 100 100 4.4-4.9 1277/7401=70...(13) QE PHE 107 - QG2 ILE 80 far 0 99 0 - 7.4-8.3 Violated in 6 structures by 0.02 A. Peak 7394 from cnoeabs.peaks (8.49, 1.27, 14.08 ppm; 3.79 A): 2 out of 3 assignments used, quality = 0.99: H LEU 77 + QD1 ILE 80 OK 92 93 100 98 3.5-4.4 3.0/7411=62...(12) H TYR 102 + QD1 ILE 80 OK 89 89 100 100 3.0-3.8 2.9/7412=50, 7736=50...(19) H LEU 84 - QD1 ILE 80 far 0 100 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 7395 from cnoeabs.peaks (7.79, 1.27, 14.08 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.81: H GLY 48 + QD1 ILE 80 OK 81 81 100 100 3.9-5.2 6878=80, 6879/7418=49...(20) H LEU 45 - QD1 ILE 80 far 0 100 0 - 6.3-7.7 Violated in 3 structures by 0.06 A. Peak 7396 from cnoeabs.peaks (7.88, 1.27, 14.08 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.88: H GLN 103 + QD1 ILE 80 OK 88 98 90 100 5.1-5.9 7767=96, 3.6/7412=72...(9) Violated in 20 structures by 0.55 A. Peak 7397 from cnoeabs.peaks (7.23, 1.27, 14.08 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 102 + QD1 ILE 80 OK 98 99 100 100 2.8-3.9 4745=62, 2.5/7414=57...(18) QE PHE 96 + QD1 ILE 80 OK 92 93 100 99 3.3-4.3 4721=46, 7727/7418=45...(22) Violated in 0 structures by 0.00 A. Peak 7398 from cnoeabs.peaks (6.97, 1.27, 14.08 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H LEU 101 + QD1 ILE 80 OK 100 100 100 100 4.1-4.7 1277/7418=70...(15) QE PHE 107 - QD1 ILE 80 far 0 96 0 - 7.4-8.3 Violated in 3 structures by 0.01 A. Peak 7399 from cnoeabs.peaks (6.89, 1.27, 14.08 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.93: QE TYR 102 + QD1 ILE 80 OK 83 83 100 100 4.0-5.4 2.2/4745=61, 4.4/7414=60...(12) H LYS 46 + QD1 ILE 80 OK 59 99 70 85 5.1-6.2 7721/7706=49...(7) HE22 GLN 103 - QD1 ILE 80 far 0 99 0 - 8.3-9.6 Violated in 3 structures by 0.03 A. Peak 7400 from cnoeabs.peaks (1.42, 1.27, 19.03 ppm; 2.92 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 98 + QG2 ILE 80 OK 99 100 100 99 2.0-3.0 2.1/7410=53, 7665=49...(26) HB3 LEU 101 + QG2 ILE 80 OK 79 83 100 96 3.1-3.5 3.1/7401=37, 1.8/8514=33...(25) HB2 LEU 51 - QG2 ILE 80 far 0 100 0 - 4.3-5.2 HB VAL 110 - QG2 ILE 80 far 0 71 0 - 6.3-7.0 QB ALA 89 - QG2 ILE 80 far 0 81 0 - 9.9-10.6 HB2 LEU 111 - QG2 ILE 80 far 0 60 0 - 10.0-11.1 HD2 LYS 65 - QG2 ILE 80 far 0 73 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 7401 from cnoeabs.peaks (1.03, 1.27, 19.03 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 101 + QG2 ILE 80 OK 100 100 100 100 1.9-3.0 7418/3.2=52, 7714=50...(24) Violated in 0 structures by 0.00 A. Peak 7402 from cnoeabs.peaks (0.75, 1.27, 19.03 ppm; 3.31 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QG2 ILE 80 OK 99 99 100 100 1.9-3.0 8357=99, 2.1/8356=51...(19) QG2 VAL 66 - QG2 ILE 80 far 0 85 0 - 6.3-8.9 QG2 ILE 63 - QG2 ILE 80 far 0 99 0 - 7.9-8.6 QD2 LEU 93 - QG2 ILE 80 far 0 100 0 - 8.0-8.6 QD1 LEU 91 - QG2 ILE 80 far 0 97 0 - 8.8-9.6 QD2 LEU 111 - QG2 ILE 80 far 0 81 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 7403 from cnoeabs.peaks (0.61, 1.27, 19.03 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 51 + QG2 ILE 80 OK 93 96 100 98 1.9-2.6 7710/7401=60...(17) QG2 VAL 26 - QG2 ILE 80 far 0 92 0 - 9.1-10.0 QG1 VAL 26 - QG2 ILE 80 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 7404 from cnoeabs.peaks (0.14, 1.27, 19.03 ppm; 3.95 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + QG2 ILE 80 OK 100 100 100 100 3.0-3.7 8356=100, 2.1/8357=86...(14) QG1 VAL 110 + QG2 ILE 80 OK 91 100 100 91 4.0-4.5 7711/7401=31...(11) QD2 LEU 51 + QG2 ILE 80 OK 83 87 100 96 3.3-3.9 2.1/7403=76, ~7423=31...(13) Violated in 0 structures by 0.00 A. Peak 7408 from cnoeabs.peaks (3.84, 1.27, 19.03 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 77 + QG2 ILE 80 OK 100 100 100 100 3.8-4.4 6108/2.1=85, 7411/3.2=74...(9) HA3 GLY 104 - QG2 ILE 80 far 0 95 0 - 9.2-9.7 HA3 GLY 88 - QG2 ILE 80 far 0 60 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 7409 from cnoeabs.peaks (4.00, 1.27, 19.03 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 81 + QG2 ILE 80 OK 97 97 100 100 3.1-3.9 7433/8357=75...(17) HA PHE 107 - QG2 ILE 80 far 0 100 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 7410 from cnoeabs.peaks (4.14, 1.27, 19.03 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 98 + QG2 ILE 80 OK 99 100 100 99 1.9-2.9 7671=50, 2.1/7400=39...(24) HA PHE 83 - QG2 ILE 80 far 0 97 0 - 5.7-6.3 HB2 SER 113 - QG2 ILE 80 far 0 92 0 - 6.1-7.0 HB3 SER 78 - QG2 ILE 80 far 0 97 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 7411 from cnoeabs.peaks (3.83, 1.27, 14.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 77 + QD1 ILE 80 OK 98 100 100 98 1.9-2.3 4019/7419=56...(11) HA3 GLY 104 - QD1 ILE 80 far 0 76 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 7412 from cnoeabs.peaks (4.05, 1.27, 14.08 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 102 + QD1 ILE 80 OK 100 100 100 100 3.6-4.2 7738=80, 3.0/7414=71...(15) HA SER 44 - QD1 ILE 80 far 0 83 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 7413 from cnoeabs.peaks (4.15, 1.27, 14.08 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.97: HA ALA 98 + QD1 ILE 80 OK 97 97 100 100 2.4-3.2 7410/3.2=77, 2.1/8342=51...(22) HA SER 78 - QD1 ILE 80 far 0 83 0 - 5.6-6.2 HB3 SER 78 - QD1 ILE 80 far 0 81 0 - 6.7-7.6 HB2 SER 113 - QD1 ILE 80 far 0 100 0 - 8.2-9.4 HA PHE 83 - QD1 ILE 80 far 0 100 0 - 8.2-8.6 HB3 SER 72 - QD1 ILE 80 far 0 98 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 7414 from cnoeabs.peaks (3.04, 1.27, 14.08 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.97: HB2 TYR 102 + QD1 ILE 80 OK 97 100 100 98 2.5-3.6 7350/7419=53...(11) HE3 LYS 109 - QD1 ILE 80 far 0 95 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 7415 from cnoeabs.peaks (2.96, 1.27, 14.08 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 110 - QD1 ILE 80 far 0 76 0 - 6.9-8.0 HG3 GLU 82 - QD1 ILE 80 far 0 96 0 - 7.5-9.5 HB3 PHE 96 - QD1 ILE 80 far 0 60 0 - 7.9-8.7 Violated in 20 structures by 2.69 A. Peak 7416 from cnoeabs.peaks (2.83, 1.27, 14.08 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.80: HB2 CYS 76 + QD1 ILE 80 OK 80 97 100 82 3.8-4.8 7328/4745=31...(6) HB2 ASN 79 - QD1 ILE 80 far 5 95 5 - 5.3-6.2 HG CYS 52 - QD1 ILE 80 far 0 78 0 - 6.6-10.7 HB2 ASN 99 - QD1 ILE 80 far 0 97 0 - 6.7-7.6 HB2 TYR 67 - QD1 ILE 80 far 0 98 0 - 7.5-8.7 HB3 TYR 67 - QD1 ILE 80 far 0 98 0 - 8.4-10.2 HB3 PHE 107 - QD1 ILE 80 far 0 93 0 - 9.9-10.8 Violated in 5 structures by 0.03 A. Peak 7417 from cnoeabs.peaks (1.60, 1.27, 14.08 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.81: HG LEU 101 + QD1 ILE 80 OK 81 81 100 100 2.3-3.0 2.1/7418=83, 2.1/7706=57...(20) HG2 ARG 81 - QD1 ILE 80 far 4 87 5 - 4.6-8.0 HG3 ARG 81 - QD1 ILE 80 far 0 87 0 - 5.2-7.8 HG2 ARG 53 - QD1 ILE 80 far 0 96 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 7418 from cnoeabs.peaks (1.02, 1.27, 14.08 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 101 + QD1 ILE 80 OK 97 97 100 100 2.0-3.0 2.1/7417=49, 7714=49...(23) Violated in 0 structures by 0.00 A. Peak 7419 from cnoeabs.peaks (0.57, 1.27, 14.08 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 77 + QD1 ILE 80 OK 99 100 100 99 2.2-2.9 4019/7411=45...(21) QD2 LEU 45 - QD1 ILE 80 far 0 90 0 - 5.4-6.2 QG1 VAL 50 - QD1 ILE 80 far 0 100 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 7420 from cnoeabs.peaks (0.69, 1.27, 14.08 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 77 + QD1 ILE 80 OK 100 100 100 100 4.3-4.9 2.1/7419=91, 4.0/7411=57...(10) QG1 VAL 66 - QD1 ILE 80 far 0 99 0 - 6.9-9.2 QD2 LEU 54 - QD1 ILE 80 far 0 87 0 - 7.8-8.9 HG3 GLU 75 - QD1 ILE 80 far 0 93 0 - 8.9-10.1 Violated in 20 structures by 0.40 A. Peak 7421 from cnoeabs.peaks (1.43, 3.64, 66.48 ppm; 4.77 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 98 + HA ILE 80 OK 99 99 100 100 4.5-5.4 7425/3.0=71, 7436/3.6=62...(14) HB2 LEU 51 + HA ILE 80 OK 95 98 100 97 3.5-4.1 3.1/7423=75...(9) HB3 LEU 45 - HA ILE 80 far 0 81 0 - 5.8-7.2 HB3 LEU 101 - HA ILE 80 far 0 97 0 - 6.3-6.9 HD3 LYS 65 - HA ILE 80 far 0 93 0 - 9.6-14.2 HD2 LYS 65 - HA ILE 80 far 0 93 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 7422 from cnoeabs.peaks (1.02, 3.64, 66.48 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 101 + HA ILE 80 OK 97 97 100 100 4.1-4.7 7401/3.2=79, 7418/4.1=68...(14) Violated in 7 structures by 0.03 A. Peak 7423 from cnoeabs.peaks (0.61, 3.64, 66.48 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 51 + HA ILE 80 OK 94 96 100 98 1.9-2.7 7403/3.2=63...(11) QG2 VAL 26 - HA ILE 80 far 0 92 0 - 9.7-10.6 QG1 VAL 26 - HA ILE 80 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 7424 from cnoeabs.peaks (0.57, 1.92, 39.17 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 77 + HB ILE 80 OK 100 100 100 100 3.7-4.5 7419/3.2=79...(11) QD2 LEU 45 - HB ILE 80 far 0 81 0 - 7.5-8.2 Violated in 1 structures by 0.00 A. Peak 7425 from cnoeabs.peaks (1.42, 1.92, 39.17 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 98 + HB ILE 80 OK 100 100 100 100 2.1-2.8 ~7410=57, 7400/2.1=53...(19) HB3 LEU 101 - HB ILE 80 far 0 83 0 - 5.3-5.6 HB2 LEU 51 - HB ILE 80 far 0 100 0 - 6.0-6.5 HB VAL 110 - HB ILE 80 far 0 71 0 - 9.8-10.7 HD2 LYS 65 - HB ILE 80 far 0 73 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 7426 from cnoeabs.peaks (0.14, 3.64, 66.48 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HA ILE 80 OK 99 99 100 100 4.8-5.5 8356/3.2=83...(11) QD2 LEU 51 + HA ILE 80 OK 94 95 100 100 3.7-4.5 2.1/7423=94, ~7403=57...(10) QG1 VAL 110 - HA ILE 80 far 0 99 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 7427 from cnoeabs.peaks (2.86, 3.64, 66.48 ppm; 4.98 A): 2 out of 3 assignments used, quality = 0.90: HB2 ASN 79 + HA ILE 80 OK 87 89 100 99 4.4-5.0 379/3.0=73, ~380=60...(8) HG CYS 52 + HA ILE 80 OK 20 99 50 41 3.8-9.2 7470/1682=20...(4) HB2 TYR 67 - HA ILE 80 far 0 81 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 7428 from cnoeabs.peaks (3.54, 1.27, 19.03 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.80: HB2 PHE 83 + QG2 ILE 80 OK 80 83 100 96 3.1-3.8 2.5/7392=50, 6128/3.2=49...(10) HB2 PHE 96 - QG2 ILE 80 far 4 81 5 - 5.4-6.1 HA LEU 51 - QG2 ILE 80 far 0 71 0 - 5.8-6.6 HB2 ASP 47 - QG2 ILE 80 far 0 99 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 7429 from cnoeabs.peaks (9.20, 1.27, 19.03 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.98: H ALA 98 + QG2 ILE 80 OK 98 98 100 100 3.1-4.5 3.0/7410=89...(18) H ASP 97 - QG2 ILE 80 far 10 99 10 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 7433 from cnoeabs.peaks (0.75, 3.99, 60.41 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HA ARG 81 OK 100 100 100 100 1.9-2.7 7489=85, 3.1/6136=43...(16) QG2 VAL 66 - HA ARG 81 far 0 73 0 - 7.1-10.3 QG2 ILE 63 - HA ARG 81 far 0 96 0 - 7.9-9.3 QD2 LEU 93 - HA ARG 81 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 7434 from cnoeabs.peaks (0.14, 3.99, 60.41 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HA ARG 81 OK 100 100 100 100 4.2-5.0 2.1/7433=95, 7490=91...(13) QD2 LEU 51 - HA ARG 81 far 0 87 0 - 6.7-7.6 QG1 VAL 110 - HA ARG 81 far 0 100 0 - 8.3-9.0 Violated in 8 structures by 0.05 A. Peak 7435 from cnoeabs.peaks (1.42, 3.99, 60.41 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 98 + HA ARG 81 OK 99 100 100 99 3.6-4.4 7664/3.0=81...(7) HB3 LEU 101 - HA ARG 81 far 0 92 0 - 8.1-8.8 HB2 LEU 51 - HA ARG 81 far 0 100 0 - 8.2-8.9 QB ALA 89 - HA ARG 81 far 0 90 0 - 9.5-10.3 HD3 LYS 65 - HA ARG 81 far 0 85 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 7438 from cnoeabs.peaks (1.26, 1.91, 29.62 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.95: QG2 ILE 80 + HB2 ARG 81 OK 95 100 100 95 4.6-5.0 7409/3.0=68, 4.4/4112=61...(7) QD1 ILE 80 - HB2 ARG 81 poor 20 100 20 - 5.5-6.8 QD1 ILE 80 - HB3 GLU 73 far 0 99 0 - 5.8-8.6 QG2 ILE 80 - HB3 GLU 73 far 0 99 0 - 8.3-11.2 Violated in 17 structures by 0.15 A. Peak 7439 from cnoeabs.peaks (0.71, 1.91, 29.62 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.67: QD1 LEU 77 + HB3 GLU 73 OK 67 69 100 97 2.0-4.7 7297/349=36, 7354/2.9=30...(13) QD1 LEU 77 - HB2 ARG 81 far 0 71 0 - 5.8-7.6 HG3 GLU 75 - HB3 GLU 73 far 0 95 0 - 7.8-9.1 QG1 VAL 66 - HB2 ARG 81 far 0 87 0 - 8.3-10.7 HG3 GLU 75 - HB2 ARG 81 far 0 97 0 - 9.8-14.2 Violated in 2 structures by 0.01 A. Peak 7440 from cnoeabs.peaks (0.75, 1.58, 29.66 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HG3 ARG 81 OK 96 100 100 96 2.5-5.3 7433/4.0=71, 8517=48...(5) QD1 LEU 84 + HG2 ARG 81 OK 92 100 95 96 3.4-5.8 7433/4.0=71, 8517/1.8=49...(5) QG2 VAL 66 - HG2 ARG 81 far 11 73 15 - 5.2-11.2 QG2 VAL 66 - HG3 ARG 81 far 0 73 0 - 6.3-11.1 QG2 ILE 63 - HG2 ARG 81 far 0 96 0 - 6.6-10.4 QG2 ILE 63 - HG3 ARG 81 far 0 96 0 - 7.3-10.2 Violated in 1 structures by 0.01 A. Peak 7441 from cnoeabs.peaks (3.50, 3.99, 60.41 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.99: HA LEU 84 + HA ARG 81 OK 95 100 95 100 5.2-6.0 3.0/6136=83, 2.9/1687=83...(7) HB2 PHE 83 + HA ARG 81 OK 79 92 100 86 4.9-5.4 4.5/1687=62...(5) HB2 PHE 96 - HA ARG 81 far 0 93 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 7442 from cnoeabs.peaks (4.16, 1.58, 29.66 ppm; 5.03 A): 2 out of 8 assignments used, quality = 0.98: HA SER 78 + HG2 ARG 81 OK 91 97 95 99 2.8-6.1 6114/2.9=87, 7449/2.9=73...(5) HA SER 78 + HG3 ARG 81 OK 82 97 85 99 2.7-6.0 6114/2.9=87, 7449/2.9=73...(5) HA ALA 98 - HG3 ARG 81 far 8 81 10 - 5.4-9.5 HA ALA 98 - HG2 ARG 81 far 4 81 5 - 5.0-9.2 HA PHE 83 - HG2 ARG 81 far 0 97 0 - 7.2-9.6 HA PHE 83 - HG3 ARG 81 far 0 97 0 - 7.4-9.2 HA ILE 63 - HG3 ARG 81 far 0 83 0 - 8.4-12.0 HA ILE 63 - HG2 ARG 81 far 0 83 0 - 8.5-12.2 Violated in 2 structures by 0.02 A. Peak 7443 from cnoeabs.peaks (4.19, 3.20, 43.31 ppm; 4.23 A): 1 out of 9 assignments used, quality = 0.46: HA SER 78 + HD2 ARG 81 OK 46 71 85 77 3.0-5.9 7449/3.5=35...(7) HA VAL 26 - HD2 ARG 53 poor 16 29 55 - 4.2-6.9 HA CYS 52 - HD2 ARG 53 poor 6 28 20 - 4.8-8.1 HA PRO 68 - HD2 ARG 53 far 0 56 0 - 6.0-7.7 HA VAL 66 - HD2 ARG 53 far 0 38 0 - 6.1-10.1 HA GLU 56 - HD2 ARG 53 far 0 35 0 - 6.4-8.6 HA PRO 68 - HD3 ARG 71 far 0 54 0 - 7.7-10.9 HA PRO 68 - HD2 ARG 71 far 0 47 0 - 8.6-12.3 HA VAL 66 - HD2 ARG 81 far 0 78 0 - 9.1-12.0 Violated in 7 structures by 0.35 A. Peak 7444 from cnoeabs.peaks (7.21, 2.52, 35.00 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: H LYS 65 + HG2 GLU 82 OK 100 100 100 100 2.4-5.4 7163=100, 7162/1.8=96...(12) HE ARG 81 - HG2 GLU 82 far 6 60 10 - 4.6-11.3 QD TYR 67 - HG2 GLU 82 far 0 97 0 - 6.0-9.7 Violated in 2 structures by 0.06 A. Peak 7445 from cnoeabs.peaks (7.21, 2.95, 35.00 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: H LYS 65 + HG3 GLU 82 OK 100 100 100 100 3.2-5.5 7162=99, 7163/1.8=90...(11) HE ARG 81 - HG3 GLU 82 far 6 60 10 - 3.7-10.9 QD TYR 67 - HG3 GLU 82 far 0 97 0 - 5.9-9.8 Violated in 6 structures by 0.13 A. Peak 7446 from cnoeabs.peaks (7.21, 2.34, 28.65 ppm; 5.21 A): 3 out of 8 assignments used, quality = 1.00: H LYS 65 + HB2 GLU 82 OK 98 99 100 100 4.2-6.1 7162/3.0=88, 7163/3.0=83...(7) H LYS 65 + HB3 GLU 82 OK 93 99 95 100 4.6-6.1 7162/3.0=88, 7163/3.0=83...(7) QD TYR 67 + HG2 PRO 70 OK 85 97 95 92 4.4-6.5 ~7461=42, ~7255=31...(9) HE ARG 81 - HB2 GLU 82 far 11 73 15 - 4.8-10.0 QD TYR 67 - HB3 GLU 82 far 5 99 5 - 5.8-9.0 QD TYR 67 - HB2 GLU 82 far 5 99 5 - 5.9-8.1 HE ARG 81 - HB3 GLU 82 far 4 73 5 - 6.1-10.2 QD TYR 102 - HG2 PRO 70 far 0 84 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 7449 from cnoeabs.peaks (2.06, 4.17, 62.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.99: HB3 ARG 81 + HA SER 78 OK 99 99 100 100 3.0-4.8 1.8/6114=99...(8) HG3 PRO 70 - HA SER 78 far 0 85 0 - 9.5-11.8 HG2 GLU 64 - HA SER 78 far 0 96 0 - 9.8-12.7 Violated in 1 structures by 0.01 A. Peak 7450 from cnoeabs.peaks (1.91, 4.17, 62.18 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 81 + HA SER 78 OK 100 100 100 100 2.7-4.9 6114=100, 1.8/7449=72...(11) HB ILE 80 + HA SER 78 OK 58 92 75 84 5.1-5.5 4.4/7437=46...(6) HG LEU 84 - HA SER 78 far 0 85 0 - 7.6-8.9 HB2 LEU 84 - HA SER 78 far 0 100 0 - 8.2-10.3 HB3 GLU 64 - HA SER 78 far 0 63 0 - 8.4-11.8 HB3 GLU 73 - HA SER 78 far 0 100 0 - 8.5-10.7 Violated in 1 structures by 0.00 A. Peak 7452 from cnoeabs.peaks (0.94, 2.52, 35.00 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 63 + HG2 GLU 82 OK 100 100 100 100 2.0-3.8 8648=99, 7454/1.8=77...(21) QD1 LEU 55 - HG2 GLU 82 far 0 100 0 - 7.1-8.8 QG2 VAL 49 - HG2 GLU 82 far 0 85 0 - 8.3-10.5 QD1 LEU 117 - HG2 GLU 82 far 0 57 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 7453 from cnoeabs.peaks (0.76, 2.52, 35.00 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 63 + HG2 GLU 82 OK 100 100 100 100 1.9-3.9 8649=100, 7143/1.8=84...(17) QG2 VAL 66 + HG2 GLU 82 OK 66 95 85 82 2.4-6.4 7455/1.8=27...(9) QD1 LEU 84 - HG2 GLU 82 far 0 96 0 - 7.1-8.9 QD1 LEU 91 - HG2 GLU 82 far 0 90 0 - 9.2-12.2 QD2 LEU 93 - HG2 GLU 82 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 7454 from cnoeabs.peaks (0.94, 2.95, 35.00 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + HG3 GLU 82 OK 100 100 100 100 1.9-4.6 7150=97, 8648/1.8=86...(20) QD1 LEU 55 - HG3 GLU 82 far 0 99 0 - 6.5-9.5 QG2 VAL 49 - HG3 GLU 82 far 0 78 0 - 8.0-10.1 Violated in 7 structures by 0.10 A. Peak 7455 from cnoeabs.peaks (0.76, 2.95, 35.00 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.97: QG2 ILE 63 + HG3 GLU 82 OK 95 100 95 100 2.7-5.0 7143=100, 8649/1.8=80...(17) QG2 VAL 66 + HG3 GLU 82 OK 49 90 70 78 3.0-6.2 7453/1.8=29...(8) QD1 LEU 84 - HG3 GLU 82 far 0 98 0 - 6.7-8.6 QD1 LEU 91 - HG3 GLU 82 far 0 95 0 - 9.3-12.4 QD2 LEU 93 - HG3 GLU 82 far 0 100 0 - 9.5-12.0 Violated in 2 structures by 0.01 A. Peak 7458 from cnoeabs.peaks (4.15, 2.52, 35.00 ppm; 4.93 A): 2 out of 5 assignments used, quality = 0.98: HA ILE 63 + HG2 GLU 82 OK 97 97 100 100 3.5-4.9 3.2/8649=80...(12) HA PHE 83 + HG2 GLU 82 OK 29 100 30 97 3.9-6.5 8355/8648=80, 3.0/402=64...(6) HB3 SER 78 - HG2 GLU 82 far 4 81 5 - 5.7-9.3 HA SER 78 - HG2 GLU 82 far 0 83 0 - 6.2-8.4 HA GLU 56 - HG2 GLU 82 far 0 81 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 7459 from cnoeabs.peaks (4.16, 2.95, 35.00 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.86: HA ILE 63 + HG3 GLU 82 OK 79 83 95 100 3.5-6.2 3.2/7143=85...(11) HA PHE 83 + HG3 GLU 82 OK 33 97 35 96 3.1-6.6 8355/7454=76, ~402=51...(6) HA SER 78 - HG3 GLU 82 poor 15 97 40 39 4.6-8.1 1678/1175=34, 6114/8516=7 HA GLU 56 - HG3 GLU 82 far 0 97 0 - 8.0-11.9 Violated in 6 structures by 0.05 A. Peak 7460 from cnoeabs.peaks (2.84, 2.35, 28.63 ppm; 4.61 A): 7 out of 14 assignments used, quality = 1.00: HB2 TYR 67 + HG2 PRO 70 OK 99 100 100 99 3.4-5.5 7461/1.8=53, 7377/2.3=33...(16) HB3 TYR 67 + HG2 PRO 70 OK 73 100 75 98 3.8-6.0 ~7461=39, 7377/2.3=33...(15) HB2 ASN 79 + HB2 GLU 82 OK 62 98 70 91 4.2-6.2 3.0/6120=37, ~6122=26...(14) HB2 ASN 79 + HB3 GLU 82 OK 49 98 55 91 4.5-6.4 3.0/6120=37, ~6122=26...(14) HB2 CYS 76 + HG2 PRO 70 OK 37 81 50 93 4.4-6.9 ~8320=43, ~7326=43...(7) HG CYS 52 + HB3 GLU 82 OK 21 92 55 42 2.9-7.5 8646/7462=16...(5) HG CYS 52 + HB2 GLU 82 OK 21 92 55 41 2.7-8.5 8646/7462=15...(5) HB2 ASN 79 - HG2 PRO 70 far 0 100 0 - 5.6-8.4 HB2 ASN 99 - HB2 GLN 103 far 0 75 0 - 5.9-7.1 HB2 TYR 67 - HB2 GLU 82 far 0 98 0 - 7.4-9.7 HB2 TYR 67 - HB3 GLU 82 far 0 98 0 - 7.4-10.6 HG CYS 52 - HG2 PRO 70 far 0 96 0 - 7.9-11.8 HB3 TYR 67 - HB2 GLU 82 far 0 98 0 - 9.0-10.8 HB3 TYR 67 - HB3 GLU 82 far 0 98 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 7461 from cnoeabs.peaks (2.85, 2.04, 28.63 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.79: HB2 TYR 67 + HG3 PRO 70 OK 68 99 70 98 3.7-6.2 7377/2.3=32, 8323/2.3=30...(17) HB3 TYR 67 + HG3 PRO 70 OK 34 99 35 98 5.0-6.6 7280/331=34, 7377/2.3=32...(16) HB2 CYS 76 - HG3 PRO 70 far 10 68 15 - 4.2-7.3 HB2 ASN 79 - HG3 PRO 70 far 0 100 0 - 6.1-9.3 HG CYS 52 - HG3 PRO 70 far 0 99 0 - 9.2-12.7 Violated in 17 structures by 0.27 A. Peak 7462 from cnoeabs.peaks (0.95, 2.34, 28.65 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 63 + HB3 GLU 82 OK 96 97 100 99 1.9-4.3 8648/3.0=56, 7150/3.0=49...(19) QD1 ILE 63 + HB2 GLU 82 OK 92 97 95 99 2.3-5.0 8648/3.0=56, 7150/3.0=49...(19) QD1 LEU 55 - HB3 GLU 82 far 0 90 0 - 6.4-9.0 QD1 LEU 55 - HB2 GLU 82 far 0 90 0 - 6.6-9.6 QG2 THR 95 - HB3 GLU 82 far 0 73 0 - 8.3-9.4 QG2 THR 95 - HB2 GLU 82 far 0 73 0 - 8.5-9.5 QD1 LEU 27 - HG2 PRO 70 far 0 67 0 - 9.9-11.3 Violated in 1 structures by 0.01 A. Peak 7471 from cnoeabs.peaks (2.85, 3.21, 38.12 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.64: HB2 ASN 79 + HB3 PHE 83 OK 51 99 75 69 4.8-6.6 7470/1179=37...(4) HG CYS 52 + HB3 PHE 83 OK 27 100 55 49 2.0-7.3 8646/8647=30...(3) HB2 TYR 67 - HB3 PHE 83 far 0 97 0 - 9.5-12.0 Violated in 9 structures by 0.18 A. Peak 7472 from cnoeabs.peaks (0.94, 3.21, 38.12 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 63 + HB3 PHE 83 OK 100 100 100 100 3.1-4.6 8355/3.0=93, 8647=91...(9) QD1 LEU 55 + HB3 PHE 83 OK 60 100 60 100 5.6-6.6 7003/2.5=95, ~7004=59...(7) QD1 LEU 117 - HB3 PHE 83 far 0 63 0 - 6.1-7.5 QG2 VAL 49 - HB3 PHE 83 far 0 89 0 - 7.9-8.8 QD1 LEU 41 - HB3 PHE 83 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 7473 from cnoeabs.peaks (0.62, 3.21, 38.12 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 51 + HB3 PHE 83 OK 99 100 100 99 3.5-4.3 3.1/7474=67, 3.1/6937=62...(6) QD1 LEU 45 - HB3 PHE 83 far 0 71 0 - 7.1-8.3 QG1 VAL 26 - HB3 PHE 83 far 0 99 0 - 7.7-8.7 QG2 VAL 26 - HB3 PHE 83 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 7474 from cnoeabs.peaks (0.45, 3.21, 38.12 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 51 + HB3 PHE 83 OK 100 100 100 100 2.2-3.0 6936=97, 1.8/6937=75...(6) Violated in 0 structures by 0.00 A. Peak 7475 from cnoeabs.peaks (7.10, 3.50, 57.68 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 83 + HA LEU 84 OK 96 97 100 100 3.1-4.4 7479/4237=71, 410/2.9=68...(14) HZ PHE 96 - HA LEU 84 far 0 76 0 - 6.0-7.2 H LEU 93 - HA LEU 84 far 0 97 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 7476 from cnoeabs.peaks (7.11, 1.89, 26.06 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 83 + HG LEU 84 OK 99 99 100 100 2.1-3.9 7479/2.1=93, 410/4253=61...(10) HZ PHE 96 + HG LEU 84 OK 62 63 100 98 4.2-5.3 ~4724=61, 4731/2.1=57...(13) Violated in 0 structures by 0.00 A. Peak 7477 from cnoeabs.peaks (7.39, 0.14, 20.83 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H PHE 96 + QD2 LEU 84 OK 99 99 100 100 1.8-1.9 7631=98, 473/7625=55...(14) HD21 ASN 79 - QD2 LEU 84 far 0 83 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 7478 from cnoeabs.peaks (7.26, 0.14, 20.83 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + QD2 LEU 84 OK 96 97 100 100 2.3-3.1 4713/2.1=56...(19) QE PHE 96 + QD2 LEU 84 OK 90 90 100 99 2.0-2.9 4724/2.1=57, ~4731=37...(20) Violated in 0 structures by 0.00 A. Peak 7479 from cnoeabs.peaks (7.11, 0.14, 20.83 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 83 + QD2 LEU 84 OK 98 100 100 98 2.0-2.8 410/1188=41...(14) H LEU 93 - QD2 LEU 84 far 0 81 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 7480 from cnoeabs.peaks (7.25, 0.75, 25.87 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 96 + QD1 LEU 84 OK 99 99 100 100 3.4-4.2 4724=84, 2.2/4713=65...(16) QD PHE 96 + QD1 LEU 84 OK 81 81 100 100 3.3-4.2 4713=64, 2.2/4724=60...(21) QE PHE 96 - QD1 LEU 114 far 0 64 0 - 5.4-6.3 QD PHE 96 - QD1 LEU 114 far 0 46 0 - 6.7-7.2 QD TYR 102 - QD1 LEU 84 far 0 63 0 - 8.1-8.7 H VAL 26 - QD1 LEU 114 far 0 65 0 - 8.8-9.5 QD TYR 102 - QD1 LEU 114 far 0 34 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7481 from cnoeabs.peaks (7.09, 0.75, 25.87 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.99: HZ PHE 96 + QD1 LEU 84 OK 98 99 100 99 4.1-4.8 4731=67, 2.2/4724=62...(14) QD PHE 83 + QD1 LEU 84 OK 66 68 100 96 3.6-4.9 4.6/1189=45, 7479/2.1=38...(11) HZ PHE 96 - QD1 LEU 114 far 0 62 0 - 5.5-6.7 QD PHE 83 - QD1 LEU 114 far 0 37 0 - 5.9-6.9 H LEU 93 - QD1 LEU 84 far 0 100 0 - 9.5-10.0 Violated in 3 structures by 0.01 A. Peak 7482 from cnoeabs.peaks (9.21, 0.75, 25.87 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: H ALA 98 + QD1 LEU 84 OK 99 99 100 100 3.1-3.7 7661=99, 2.9/7666=74...(10) H ASP 97 + QD1 LEU 84 OK 66 98 80 85 4.5-5.3 481/4713=47, 4.6/7661=45...(4) H GLU 64 - QD1 LEU 84 far 0 71 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 7483 from cnoeabs.peaks (4.54, 0.14, 20.83 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.98: HA THR 95 + QD2 LEU 84 OK 98 98 100 100 2.2-3.0 7623=98, 3.0/7625=86...(10) HA GLU 82 - QD2 LEU 84 far 0 100 0 - 6.5-7.0 HA ASN 79 - QD2 LEU 84 far 0 99 0 - 8.2-8.7 HA ASN 99 - QD2 LEU 84 far 0 89 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 7484 from cnoeabs.peaks (4.83, 0.74, 26.35 ppm; 6.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 7485 from cnoeabs.peaks (0.97, 3.50, 57.68 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 95 + HA LEU 84 OK 99 99 100 100 2.0-3.3 7628=98, 7626/4237=72...(14) QD1 ILE 63 - HA LEU 84 far 0 68 0 - 6.0-7.1 QD1 LEU 101 - HA LEU 84 far 0 85 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 7486 from cnoeabs.peaks (0.97, 0.14, 20.83 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 95 + QD2 LEU 84 OK 100 100 100 100 1.9-2.5 7626=100, 2.1/7625=72...(17) QD1 LEU 101 - QD2 LEU 84 far 0 93 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 7487 from cnoeabs.peaks (3.89, 0.14, 20.83 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: HB THR 95 + QD2 LEU 84 OK 100 100 100 100 1.9-2.0 7625=99, 2.1/7626=68...(14) HB3 SER 112 - QD2 LEU 84 far 0 100 0 - 7.4-8.8 HB2 SER 112 - QD2 LEU 84 far 0 100 0 - 7.4-9.4 HB3 ASN 79 - QD2 LEU 84 far 0 98 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 7488 from cnoeabs.peaks (4.14, 0.75, 25.87 ppm; 3.91 A): 2 out of 11 assignments used, quality = 1.00: HA ALA 98 + QD1 LEU 84 OK 99 99 100 100 3.6-4.2 2.1/7666=81...(9) HB2 SER 113 + QD1 LEU 114 OK 53 61 90 96 4.5-5.7 7939/2.1=45, 578/4.4=40...(13) HA PHE 83 - QD1 LEU 84 far 0 100 0 - 5.9-6.4 HB2 SER 113 - QD1 LEU 84 far 0 97 0 - 6.4-7.5 HA SER 78 - QD1 LEU 84 far 0 71 0 - 6.5-7.1 HA ASN 108 - QD1 LEU 114 far 0 66 0 - 7.4-7.9 HA PRO 37 - QD1 LEU 114 far 0 66 0 - 7.7-8.6 HB3 SER 78 - QD1 LEU 84 far 0 90 0 - 8.4-9.2 HA PHE 83 - QD1 LEU 114 far 0 64 0 - 8.9-10.0 HA ALA 98 - QD1 LEU 114 far 0 64 0 - 9.1-10.2 HA ILE 63 - QD1 LEU 84 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 7489 from cnoeabs.peaks (3.99, 0.75, 25.87 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 81 + QD1 LEU 84 OK 100 100 100 100 1.9-2.7 7433=100, 6136/3.1=47...(16) HA ALA 14 - QD1 LEU 114 poor 5 32 80 21 4.2-4.9 6295/6336=10...(4) HA PHE 107 - QD1 LEU 114 far 0 56 0 - 6.6-7.3 HA LEU 117 - QD1 LEU 114 far 0 64 0 - 8.0-8.4 HA PHE 107 - QD1 LEU 84 far 0 93 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 7490 from cnoeabs.peaks (3.99, 0.14, 20.83 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 81 + QD2 LEU 84 OK 100 100 100 100 4.2-5.0 7434=100, 7433/2.1=97...(13) HA LEU 117 - QD2 LEU 84 far 0 100 0 - 7.5-8.8 HA PHE 107 - QD2 LEU 84 far 0 93 0 - 8.2-8.9 Violated in 3 structures by 0.01 A. Peak 7491 from cnoeabs.peaks (4.13, 0.14, 20.83 ppm; 4.98 A): 3 out of 5 assignments used, quality = 1.00: HA ALA 98 + QD2 LEU 84 OK 100 100 100 100 5.0-5.3 7410/8356=81, ~7666=75...(10) HA PHE 83 + QD2 LEU 84 OK 92 92 100 100 5.1-5.8 3.6/1188=78, 3.7/7479=77...(10) HB2 SER 113 + QD2 LEU 84 OK 49 83 100 60 4.2-5.2 1.8/7938=25, 7934=22...(4) HA ILE 63 - QD2 LEU 84 far 0 100 0 - 9.6-10.7 HA ASN 108 - QD2 LEU 84 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7492 from cnoeabs.peaks (4.00, 1.89, 26.06 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 81 + HG LEU 84 OK 97 97 100 100 2.7-4.0 7433/2.1=96, 7434/2.1=82...(12) Violated in 0 structures by 0.00 A. Peak 7494 from cnoeabs.peaks (3.48, 3.93, 58.86 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.93: HA LEU 84 + HA ARG 85 OK 93 93 100 100 4.7-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 7497 from cnoeabs.peaks (7.96, 1.50, 25.37 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.83: HE ARG 85 + HG2 ARG 85 OK 83 83 100 100 2.2-4.0 4.0=100 H ALA 89 - HG2 ARG 85 far 5 100 5 - 6.0-8.7 H ARG 92 - HG2 ARG 85 far 0 100 0 - 9.1-11.5 H LEU 114 - HG2 LYS 109 far 0 43 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 7498 from cnoeabs.peaks (6.97, 1.50, 25.37 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.46: HD22 ASN 108 + HG2 LYS 109 OK 46 47 100 98 2.3-4.0 7832=78, 1.7/7831=52...(8) H LEU 101 - HG2 LYS 109 far 0 47 0 - 7.2-9.2 QE PHE 107 - HG2 LYS 109 far 0 37 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 7499 from cnoeabs.peaks (7.97, 1.65, 25.37 ppm; 5.02 A): 2 out of 5 assignments used, quality = 0.95: HE ARG 85 + HG3 ARG 85 OK 92 92 100 100 2.2-4.0 4.0=100 H ALA 89 + HG3 ARG 85 OK 41 97 55 76 5.5-8.4 1715/4279=63...(4) H SER 44 - HG LEU 51 far 0 48 0 - 7.3-8.2 H LEU 114 - HG LEU 51 far 0 63 0 - 7.9-8.7 H ARG 92 - HG3 ARG 85 far 0 100 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 7500 from cnoeabs.peaks (6.98, 1.65, 25.37 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 107 - HG LEU 51 far 0 62 0 - 6.6-7.9 H LEU 101 - HG LEU 51 far 0 59 0 - 8.8-9.4 Violated in 20 structures by 1.87 A. Peak 7501 from cnoeabs.peaks (7.99, 3.04, 42.24 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 85 + HD2 ARG 85 OK 99 99 100 100 2.7-2.9 2.9=100 H ARG 92 - HD2 ARG 85 far 0 65 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 7503 from cnoeabs.peaks (6.97, 3.33, 42.24 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 7504 from cnoeabs.peaks (7.98, 3.33, 42.24 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HE ARG 85 + HD3 ARG 85 OK 100 100 100 100 2.3-2.9 2.9=100 H ALA 89 - HD3 ARG 85 far 0 71 0 - 5.2-9.8 H ARG 92 - HD3 ARG 85 far 0 83 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 7509 from cnoeabs.peaks (1.10, 3.40, 47.05 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 62 + HA2 GLY 86 OK 97 97 100 100 2.2-3.2 7112=96, 7513/1.8=78...(9) QG2 VAL 120 - HA2 GLY 86 far 0 71 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 7510 from cnoeabs.peaks (0.94, 3.40, 47.05 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 55 + HA2 GLY 86 OK 99 100 100 99 3.1-4.9 2.1/7511=67, ~7515=50...(10) QD1 ILE 63 + HA2 GLY 86 OK 98 100 100 98 2.5-3.7 7154=72, 7149/7112=66...(6) QD1 LEU 117 - HA2 GLY 86 far 0 63 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 7511 from cnoeabs.peaks (0.85, 3.40, 47.05 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 55 + HA2 GLY 86 OK 100 100 100 100 1.9-3.1 7508/3.0=63, 7015=61...(12) QD1 LEU 59 + HA2 GLY 86 OK 28 99 45 62 3.8-7.8 7117/7112=29, 7015=12...(7) QD1 LEU 93 - HA2 GLY 86 far 0 85 0 - 8.4-9.1 QD2 LEU 114 - HA2 GLY 86 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 7512 from cnoeabs.peaks (1.43, 3.72, 47.05 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 89 + HA3 GLY 86 OK 99 99 100 100 2.3-2.8 6162/1.8=71...(10) HB3 LEU 91 - HA3 GLY 86 far 0 100 0 - 9.3-9.6 HD3 LYS 65 - HA3 GLY 86 far 0 98 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 7513 from cnoeabs.peaks (1.10, 3.72, 47.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 62 + HA3 GLY 86 OK 99 99 100 99 2.0-3.4 7112/1.8=83, 7110=59...(8) QG2 VAL 120 - HA3 GLY 86 far 0 83 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 7514 from cnoeabs.peaks (0.94, 3.72, 47.05 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 63 + HA3 GLY 86 OK 97 100 100 97 3.5-5.0 7154/1.8=67...(5) QD1 LEU 55 + HA3 GLY 86 OK 84 99 85 99 4.2-5.9 2.1/7515=69, ~7015=50...(9) Violated in 1 structures by 0.01 A. Peak 7515 from cnoeabs.peaks (0.84, 3.72, 47.05 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 55 + HA3 GLY 86 OK 97 97 100 100 3.3-4.3 7528/428=66, 7508/3.0=65...(11) QD1 LEU 59 - HA3 GLY 86 poor 19 100 35 54 4.1-7.9 7117/7513=28...(5) QD2 LEU 91 - HA3 GLY 86 far 0 78 0 - 7.0-8.0 QD1 LEU 93 - HA3 GLY 86 far 0 98 0 - 8.8-9.5 Violated in 1 structures by 0.00 A. Peak 7518 from cnoeabs.peaks (7.08, 3.76, 63.81 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.98: H LEU 93 + HA CYS 87 OK 98 98 100 100 5.3-5.9 7596/3.0=69, 7549/430=60...(11) HE ARG 92 - HA CYS 87 far 0 73 0 - 8.5-11.6 Violated in 20 structures by 0.46 A. Peak 7519 from cnoeabs.peaks (7.74, 2.27, 26.74 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: H LEU 91 + HB2 CYS 87 OK 98 100 100 98 4.2-5.3 4.0/7537=70...(10) H SER 90 + HB2 CYS 87 OK 61 78 90 86 5.4-6.2 1718/431=56, 1719/3.0=42...(9) H ASN 118 - HB2 CYS 87 far 0 99 0 - 7.3-8.9 H LEU 58 - HB2 CYS 87 far 0 78 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 7520 from cnoeabs.peaks (7.08, 2.27, 26.74 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.98: H LEU 93 + HB2 CYS 87 OK 98 98 100 100 4.2-5.2 7596=96, 7518/3.0=66...(17) HZ PHE 96 - HB2 CYS 87 far 0 100 0 - 8.6-9.8 HE ARG 92 - HB2 CYS 87 far 0 73 0 - 9.7-12.1 Violated in 2 structures by 0.02 A. Peak 7521 from cnoeabs.peaks (7.10, 2.46, 26.74 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.94: QD PHE 83 + HB3 CYS 87 OK 88 90 100 97 3.2-5.1 7517/1204=65...(6) H LEU 93 + HB3 CYS 87 OK 55 99 55 100 5.1-6.6 7596/1.8=86, 7549/432=65...(7) HZ PHE 96 - HB3 CYS 87 far 0 87 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 7530 from cnoeabs.peaks (1.74, 3.76, 63.81 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 91 + HA CYS 87 OK 100 100 100 100 3.6-4.1 7584=100, 3.1/7588=80...(19) HB3 LEU 55 + HA CYS 87 OK 84 85 100 99 4.5-5.3 3.1/7534=80, 3.1/7533=52...(11) HG LEU 117 - HA CYS 87 far 0 68 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 7531 from cnoeabs.peaks (1.45, 3.76, 63.81 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.93: QB ALA 89 + HA CYS 87 OK 91 93 100 98 4.5-4.8 2.9/1711=68, 7550/430=49...(10) HB3 LEU 91 + HA CYS 87 OK 25 71 35 100 4.9-5.4 3.1/7588=64, 1.8/7584=64...(17) HB2 LEU 93 - HA CYS 87 far 0 97 0 - 7.3-8.1 Violated in 20 structures by 0.13 A. Peak 7532 from cnoeabs.peaks (1.31, 3.76, 63.81 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: HG CYS 87 + HA CYS 87 OK 100 100 100 100 2.4-4.0 4.6=100 HB3 LEU 84 - HA CYS 87 far 0 100 0 - 7.2-8.4 HG LEU 54 - HA CYS 87 far 0 65 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 7533 from cnoeabs.peaks (0.85, 3.76, 63.81 ppm; 3.66 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 55 + HA CYS 87 OK 98 100 100 98 2.8-4.0 2.1/7534=64, 7528/3.0=55...(12) QD1 LEU 59 + HA CYS 87 OK 57 99 90 63 2.6-6.2 7083=32, 3253/7534=20...(10) QD1 LEU 93 - HA CYS 87 far 0 85 0 - 5.4-6.1 QD2 LEU 114 - HA CYS 87 far 0 100 0 - 8.0-8.8 QD2 LEU 126 - HA CYS 87 far 0 73 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 7534 from cnoeabs.peaks (0.94, 3.76, 63.81 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 55 + HA CYS 87 OK 94 99 100 94 2.1-3.3 2.1/7533=47, ~7528=35...(12) QD1 ILE 63 - HA CYS 87 far 0 100 0 - 5.3-6.6 QG2 ILE 124 - HA CYS 87 far 0 90 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 7535 from cnoeabs.peaks (0.74, 3.76, 63.81 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 91 + HA CYS 87 OK 99 100 100 100 2.3-3.5 7588=88, 3.1/7584=39...(17) QD2 LEU 93 + HA CYS 87 OK 89 90 100 98 3.1-3.8 8167/4.6=38, 8522/3.0=30...(21) QG2 ILE 63 - HA CYS 87 far 0 78 0 - 8.2-9.4 QD1 LEU 84 - HA CYS 87 far 0 98 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 7537 from cnoeabs.peaks (1.45, 2.27, 26.74 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.62: HB3 LEU 91 + HB2 CYS 87 OK 62 71 90 98 4.2-5.3 ~7584=38, 7585/3.0=37...(15) HB2 LEU 93 - HB2 CYS 87 far 0 97 0 - 5.5-6.4 QB ALA 89 - HB2 CYS 87 far 0 93 0 - 6.1-6.4 Violated in 18 structures by 0.36 A. Peak 7538 from cnoeabs.peaks (1.31, 2.27, 26.74 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HG CYS 87 + HB2 CYS 87 OK 100 100 100 100 3.0-3.4 3.4=100 HB3 LEU 84 - HB2 CYS 87 far 0 100 0 - 5.5-7.9 HG LEU 54 - HB2 CYS 87 far 0 65 0 - 7.2-8.7 QG2 THR 17 - HB2 CYS 87 far 0 81 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7539 from cnoeabs.peaks (0.96, 2.27, 26.74 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.91: QG2 THR 95 + HB2 CYS 87 OK 79 95 85 99 3.8-5.7 8530=79, 8529/1.8=65...(11) QD1 LEU 55 + HB2 CYS 87 OK 55 65 95 88 3.3-4.8 7534/3.0=38, 7544/1.8=29...(10) QD1 ILE 63 - HB2 CYS 87 far 0 81 0 - 6.4-7.5 Violated in 5 structures by 0.02 A. Peak 7540 from cnoeabs.peaks (0.83, 2.27, 26.74 ppm; 4.18 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 93 + HB2 CYS 87 OK 100 100 100 100 3.3-4.2 8524=68, 8523/1.8=58...(15) QD2 LEU 55 + HB2 CYS 87 OK 81 83 100 98 3.6-4.9 7528/3.6=60, ~7534=40...(10) QD2 LEU 91 + HB2 CYS 87 OK 76 96 80 100 4.4-5.5 3.1/7537=58, 8374=46...(18) QD1 LEU 59 + HB2 CYS 87 OK 29 93 65 47 4.1-7.6 7083/3.0=22, 7016=8...(9) QD2 LEU 114 - HB2 CYS 87 far 0 73 0 - 6.6-7.5 HB2 ASN 118 - HB2 CYS 87 far 0 99 0 - 9.2-11.7 QG1 VAL 115 - HB2 CYS 87 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7541 from cnoeabs.peaks (0.75, 2.27, 26.74 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + HB2 CYS 87 OK 99 99 100 100 1.9-2.4 8167/3.4=56, 2.1/8524=51...(21) QD1 LEU 91 + HB2 CYS 87 OK 99 100 100 100 2.0-3.2 7588/3.0=61, 3.1/7537=53...(20) QD1 LEU 84 - HB2 CYS 87 far 0 100 0 - 6.9-8.4 QD1 LEU 114 - HB2 CYS 87 far 0 71 0 - 9.1-10.0 QG2 ILE 63 - HB2 CYS 87 far 0 96 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 7542 from cnoeabs.peaks (1.45, 2.46, 26.74 ppm; 4.73 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 91 - HB3 CYS 87 far 0 83 0 - 5.7-7.0 QB ALA 89 - HB3 CYS 87 far 0 98 0 - 5.9-6.2 HB2 LEU 93 - HB3 CYS 87 far 0 90 0 - 6.4-7.8 HB2 LEU 51 - HB3 CYS 87 far 0 60 0 - 9.2-10.6 QB ALA 98 - HB3 CYS 87 far 0 68 0 - 9.7-10.9 Violated in 20 structures by 0.56 A. Peak 7543 from cnoeabs.peaks (1.31, 2.46, 26.74 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HG CYS 87 + HB3 CYS 87 OK 100 100 100 100 2.6-3.4 3.4=100 HB3 LEU 84 - HB3 CYS 87 far 10 100 10 - 4.4-6.9 QG2 THR 17 - HB3 CYS 87 far 0 90 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 7544 from cnoeabs.peaks (0.96, 2.46, 26.74 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.95: QG2 THR 95 + HB3 CYS 87 OK 88 95 95 99 3.2-5.7 8529=78, 8530/1.8=60...(9) QD1 LEU 55 + HB3 CYS 87 OK 57 65 95 91 2.5-5.2 7534/3.0=38, 7539/1.8=30...(11) QD1 ILE 63 - HB3 CYS 87 far 0 81 0 - 5.1-6.6 Violated in 0 structures by 0.00 A. Peak 7545 from cnoeabs.peaks (0.83, 2.46, 26.74 ppm; 4.20 A): 2 out of 6 assignments used, quality = 0.96: QD2 LEU 55 + HB3 CYS 87 OK 80 83 100 97 2.2-4.1 7528/1204=63, ~7534=40...(9) QD1 LEU 93 + HB3 CYS 87 OK 79 100 80 99 4.2-5.2 8523=63, 8524/1.8=62...(13) QD1 LEU 59 - HB3 CYS 87 poor 12 93 35 37 4.2-8.0 7083/3.0=22, 7540/1.8=8...(5) QD2 LEU 91 - HB3 CYS 87 far 0 96 0 - 5.3-6.5 QD2 LEU 114 - HB3 CYS 87 far 0 73 0 - 6.3-7.4 HB2 ASN 118 - HB3 CYS 87 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 7546 from cnoeabs.peaks (0.75, 2.46, 26.74 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 93 + HB3 CYS 87 OK 99 99 100 100 2.3-3.7 8167/3.4=62, 2.1/8523=58...(16) QD1 LEU 91 + HB3 CYS 87 OK 99 100 100 99 3.1-4.4 7588/3.0=69, 7541/1.8=42...(15) QD1 LEU 84 - HB3 CYS 87 far 0 100 0 - 5.9-7.3 QG2 ILE 63 - HB3 CYS 87 far 0 96 0 - 7.9-9.3 QD1 LEU 114 - HB3 CYS 87 far 0 71 0 - 8.8-10.0 QG2 VAL 66 - HB3 CYS 87 far 0 73 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 7547 from cnoeabs.peaks (0.14, 2.27, 26.74 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 84 + HB2 CYS 87 OK 94 99 95 100 5.0-6.2 7548/1.8=83...(6) QD2 LEU 51 - HB2 CYS 87 far 0 95 0 - 6.9-7.8 QG1 VAL 110 - HB2 CYS 87 far 0 99 0 - 8.5-10.0 Violated in 17 structures by 0.42 A. Peak 7548 from cnoeabs.peaks (0.14, 2.46, 26.74 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HB3 CYS 87 OK 100 100 100 100 4.2-5.2 4237/6154=77...(7) QD2 LEU 51 - HB3 CYS 87 far 0 87 0 - 5.9-7.3 QG1 VAL 110 - HB3 CYS 87 far 0 100 0 - 8.1-9.5 Violated in 6 structures by 0.03 A. Peak 7555 from cnoeabs.peaks (4.18, 3.81, 46.68 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.99: HA ARG 92 + HA2 GLY 88 OK 91 99 100 92 2.0-2.8 7592=50, 7592/1.8=44...(8) HA ARG 92 + HA3 GLY 88 OK 89 98 100 90 3.2-3.9 7592=48, 7592/1.8=46...(8) Violated in 0 structures by 0.00 A. Peak 7556 from cnoeabs.peaks (1.44, 3.81, 46.68 ppm; 4.94 A): 3 out of 9 assignments used, quality = 1.00: QB ALA 89 + HA2 GLY 88 OK 100 100 100 100 4.8-4.9 4.3=100 QB ALA 89 + HA3 GLY 88 OK 100 100 100 100 4.5-4.6 4.3=100 HB3 LEU 91 + HA2 GLY 88 OK 59 97 100 61 5.0-5.5 1218/441=31...(3) HB2 LEU 93 - HA2 GLY 88 poor 17 68 25 - 5.6-6.3 QB ALA 14 - HA3 GLY 39 far 0 33 0 - 5.9-7.3 HB3 LEU 91 - HA3 GLY 88 far 0 97 0 - 6.8-7.2 HB2 LEU 93 - HA3 GLY 88 far 0 67 0 - 6.8-7.8 HD2 LYS 46 - HA3 GLY 39 far 0 44 0 - 8.6-11.3 HB3 LEU 45 - HA3 GLY 39 far 0 53 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 7560 from cnoeabs.peaks (3.79, 4.24, 53.63 ppm; 4.88 A): 3 out of 3 assignments used, quality = 0.98: HA2 GLY 88 + HA ALA 89 OK 83 89 100 93 4.6-4.7 ~7550=52, ~1491=48...(8) HA3 GLY 88 + HA ALA 89 OK 75 81 100 93 4.4-4.5 ~7550=52, ~1491=48...(8) HB2 SER 90 + HA ALA 89 OK 65 100 65 100 5.7-5.8 7573/2.1=92, 1213/3.6=82...(9) Violated in 0 structures by 0.00 A. Peak 7561 from cnoeabs.peaks (3.72, 1.44, 18.69 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: HA3 GLY 86 + QB ALA 89 OK 99 100 100 99 2.3-2.8 7512=63, 1714/1210=53...(10) HB3 SER 90 + QB ALA 89 OK 98 99 100 99 3.6-3.9 7577=77, 1721/438=63...(10) HA GLU 73 - QB ALA 98 far 0 51 0 - 6.8-8.8 HB2 TRP 20 - QB ALA 122 far 0 45 0 - 7.1-9.4 HA2 GLY 104 - QB ALA 98 far 0 61 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 7562 from cnoeabs.peaks (3.82, 1.44, 18.69 ppm; 3.96 A): 5 out of 7 assignments used, quality = 1.00: HA3 GLY 88 + QB ALA 89 OK 97 98 100 99 4.5-4.6 4.3=77, 3.6/1210=68...(9) HB2 SER 90 + QB ALA 89 OK 70 71 100 99 3.8-4.1 1.8/7577=66, 7573=66...(10) HA LYS 119 + QB ALA 122 OK 54 58 100 93 2.0-2.8 6272=64, 6267/2.9=62...(5) HA LEU 77 + QB ALA 98 OK 51 56 100 92 2.3-3.5 7343=41, 3995/7345=41...(7) HA2 GLY 88 + QB ALA 89 OK 33 95 35 99 4.8-4.9 4.3=77, 3.6/1210=68...(9) HA THR 116 - QB ALA 122 far 0 60 0 - 6.4-6.9 HA2 GLY 61 - QB ALA 89 far 0 57 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 7563 from cnoeabs.peaks (1.92, 1.44, 18.69 ppm; 3.70 A): 3 out of 13 assignments used, quality = 0.86: HB ILE 80 + QB ALA 98 OK 65 65 100 100 2.1-2.8 7425=56, ~7410=45...(19) HB2 ARG 81 + QB ALA 98 OK 47 63 80 93 3.5-4.9 8536=71, 3.0/7435=39...(7) HB3 LYS 119 + QB ALA 122 OK 24 36 100 67 3.9-4.5 3.0/6272=39, ~6267=23...(4) HG LEU 84 - QB ALA 98 far 0 33 0 - 4.9-5.5 HB2 LEU 84 - QB ALA 98 far 0 57 0 - 5.9-6.9 HB3 GLU 73 - QB ALA 98 far 0 65 0 - 6.2-9.0 HG LEU 58 - QB ALA 122 far 0 52 0 - 7.4-9.4 HB2 GLU 64 - QB ALA 89 far 0 83 0 - 7.5-10.6 HB2 LEU 84 - QB ALA 89 far 0 93 0 - 7.6-8.5 HB3 GLU 64 - QB ALA 89 far 0 87 0 - 7.7-11.5 HB2 LYS 109 - QB ALA 98 far 0 48 0 - 8.4-9.3 HG LEU 84 - QB ALA 89 far 0 60 0 - 8.9-9.7 HB2 ARG 81 - QB ALA 89 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 7564 from cnoeabs.peaks (1.12, 1.44, 18.69 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.93: QG2 THR 62 + QB ALA 89 OK 93 98 100 95 2.3-3.6 7111/7573=41...(9) QG2 VAL 120 - QB ALA 122 far 0 61 0 - 4.8-5.3 QG2 VAL 120 - QB ALA 89 far 0 100 0 - 7.3-8.2 QD2 LEU 117 - QB ALA 122 far 0 50 0 - 7.6-8.4 QD2 LEU 117 - QB ALA 89 far 0 89 0 - 7.8-8.8 QD2 LEU 117 - QB ALA 98 far 0 53 0 - 9.8-10.6 QG2 VAL 50 - QB ALA 98 far 0 53 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 7565 from cnoeabs.peaks (0.86, 1.44, 18.69 ppm; 4.23 A): 3 out of 17 assignments used, quality = 0.96: QD2 LEU 55 + QB ALA 89 OK 74 97 80 95 4.6-5.2 7508/7505=43...(8) HG13 ILE 80 + QB ALA 98 OK 60 61 100 99 3.6-4.8 3.0/7425=50, ~7413=43...(15) QD1 LEU 59 + QB ALA 89 OK 57 90 90 70 3.5-5.8 7117/7564=25...(9) QD2 LEU 126 - QB ALA 122 poor 13 54 25 - 4.5-6.1 QD2 LEU 59 - QB ALA 89 far 4 73 5 - 4.9-6.8 QD1 ILE 124 - QB ALA 122 far 0 31 0 - 5.8-6.0 QG1 VAL 115 - QB ALA 122 far 0 32 0 - 6.1-6.9 QD2 LEU 59 - QB ALA 122 far 0 39 0 - 6.6-9.1 QD1 ILE 124 - QB ALA 89 far 0 60 0 - 7.2-8.8 QD1 LEU 93 - QB ALA 89 far 0 60 0 - 7.7-8.3 QD2 LEU 114 - QB ALA 98 far 0 65 0 - 7.8-8.8 QD1 LEU 93 - QB ALA 122 far 0 31 0 - 8.0-9.3 QD1 LEU 59 - QB ALA 122 far 0 51 0 - 8.2-9.8 QD2 LEU 55 - QB ALA 98 far 0 62 0 - 8.7-9.7 QD1 LEU 93 - QB ALA 98 far 0 33 0 - 9.5-10.9 QD2 LEU 114 - QB ALA 122 far 0 61 0 - 9.5-10.4 QG1 VAL 49 - QB ALA 98 far 0 41 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7566 from cnoeabs.peaks (6.97, 1.44, 18.69 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.66: H LEU 101 + QB ALA 98 OK 66 67 100 100 4.3-4.7 1729/2.1=81, 1723/3.5=61...(10) QE PHE 107 - QB ALA 98 far 0 53 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7571 from cnoeabs.peaks (1.43, 4.46, 59.75 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 89 + HA SER 90 OK 94 97 100 98 3.8-3.9 438/3.0=76, 4.9=58...(11) HG LEU 59 - HA SER 90 far 0 65 0 - 5.0-7.8 HB3 LEU 91 - HA SER 90 far 0 100 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 7572 from cnoeabs.peaks (0.83, 4.46, 59.75 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 91 + HA SER 90 OK 92 96 100 96 4.3-4.5 4.5/440=50, 7575/3.0=37...(10) QD1 LEU 59 + HA SER 90 OK 81 93 100 87 4.2-4.7 7579/3.0=44, 7575/3.0=36...(7) QD2 LEU 55 - HA SER 90 far 0 83 0 - 7.2-8.5 QD1 LEU 93 - HA SER 90 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 7573 from cnoeabs.peaks (1.45, 3.80, 64.49 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 89 + HB2 SER 90 OK 92 93 100 98 3.8-4.1 7577/1.8=78, 438/1213=64...(10) HB3 LEU 91 - HB2 SER 90 far 0 71 0 - 5.6-5.7 HB2 LEU 93 - HB2 SER 90 far 0 97 0 - 9.7-9.9 Violated in 15 structures by 0.07 A. Peak 7574 from cnoeabs.peaks (1.10, 3.80, 64.49 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.94: QG2 THR 62 + HB2 SER 90 OK 94 99 95 100 3.7-6.0 7111=99, 7578/1.8=65...(6) QG2 VAL 120 - HB2 SER 90 far 0 83 0 - 5.5-6.3 Violated in 9 structures by 0.21 A. Peak 7575 from cnoeabs.peaks (0.83, 3.80, 64.49 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 91 + HB2 SER 90 OK 80 96 100 84 2.6-3.5 2.1/7576=42, 7579/1.8=26...(7) QD1 LEU 59 + HB2 SER 90 OK 78 93 100 84 1.9-3.5 7579/1.8=44, ~7086=33...(9) QD2 LEU 55 - HB2 SER 90 far 0 83 0 - 4.8-6.5 QD1 LEU 93 - HB2 SER 90 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 7576 from cnoeabs.peaks (0.74, 3.80, 64.49 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 91 + HB2 SER 90 OK 94 100 100 94 4.6-4.8 2.1/7575=47, 4407/4.4=41...(10) QD2 LEU 93 - HB2 SER 90 far 0 97 0 - 5.6-5.9 QG2 ILE 63 - HB2 SER 90 far 0 89 0 - 9.3-11.0 Violated in 20 structures by 0.20 A. Peak 7577 from cnoeabs.peaks (1.46, 3.73, 64.49 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.82: QB ALA 89 + HB3 SER 90 OK 82 85 100 96 3.6-3.9 7573/1.8=70, 3.6/1721=55...(10) HB3 LEU 58 - HB3 SER 90 far 0 63 0 - 7.7-9.1 Violated in 6 structures by 0.00 A. Peak 7578 from cnoeabs.peaks (1.09, 3.73, 64.49 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.83: QG2 THR 62 + HB3 SER 90 OK 83 90 95 97 3.7-6.0 7111/1.8=81...(6) Violated in 5 structures by 0.13 A. Peak 7579 from cnoeabs.peaks (0.84, 3.73, 64.49 ppm; 3.35 A): 2 out of 4 assignments used, quality = 0.89: QD1 LEU 59 + HB3 SER 90 OK 79 100 100 80 2.5-3.2 7575/1.8=32, 2.1/7086=32...(8) QD2 LEU 91 + HB3 SER 90 OK 48 78 75 81 4.0-4.5 7575/1.8=33, ~7576=29...(8) QD2 LEU 55 - HB3 SER 90 far 0 97 0 - 5.8-7.4 QD1 LEU 93 - HB3 SER 90 far 0 98 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7581 from cnoeabs.peaks (7.10, 1.74, 44.63 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HB2 LEU 91 OK 99 99 100 100 2.2-2.5 7594=88, 7582/1.8=74...(12) QD PHE 83 - HB2 LEU 91 far 0 90 0 - 7.2-8.9 HE ARG 92 - HB2 LEU 91 far 0 98 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 7582 from cnoeabs.peaks (7.09, 1.43, 44.63 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HB3 LEU 91 OK 100 100 100 100 2.9-3.3 7594/1.8=93, 450/4.2=73...(12) HE ARG 92 - HB3 LEU 91 far 0 85 0 - 7.6-9.9 QD PHE 83 - HB3 LEU 91 far 0 68 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 7584 from cnoeabs.peaks (3.76, 1.74, 44.63 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 87 + HB2 LEU 91 OK 100 100 100 100 3.6-4.1 7588/3.1=76, 7585/1.8=74...(19) HB3 SER 90 - HB2 LEU 91 far 0 65 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 7585 from cnoeabs.peaks (3.75, 1.43, 44.63 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA CYS 87 + HB3 LEU 91 OK 100 100 100 100 4.9-5.4 7584/1.8=83...(17) HB3 SER 90 - HB3 LEU 91 far 0 78 0 - 7.1-7.2 Violated in 20 structures by 0.33 A. Peak 7586 from cnoeabs.peaks (3.75, 1.49, 26.38 ppm; 4.50 A): 2 out of 8 assignments used, quality = 1.00: HA CYS 87 + HG LEU 91 OK 100 100 100 100 2.1-3.1 7588/2.1=86...(19) HB3 SER 90 + HG LEU 91 OK 75 78 100 96 5.0-5.1 4.4/1219=60, ~7576=53...(8) HA CYS 87 - HG LEU 93 far 5 91 5 - 5.4-6.7 HB3 SER 90 - HG2 ARG 92 far 0 28 0 - 7.0-9.1 HA CYS 87 - HG2 ARG 92 far 0 43 0 - 7.3-9.8 HB3 SER 90 - HG3 ARG 92 far 0 30 0 - 7.3-9.1 HA CYS 87 - HG3 ARG 92 far 0 46 0 - 7.4-9.5 HB3 SER 90 - HG LEU 93 far 0 65 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7587 from cnoeabs.peaks (3.75, 0.82, 22.64 ppm; 4.08 A): 2 out of 3 assignments used, quality = 1.00: HA CYS 87 + QD2 LEU 91 OK 100 100 100 100 3.6-4.6 7588/2.1=76, 7584/3.1=49...(15) HB3 SER 90 + QD2 LEU 91 OK 74 78 100 94 4.0-4.5 ~7576=44, 1.8/7575=44...(8) HA LEU 54 - QD2 LEU 91 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 7588 from cnoeabs.peaks (3.76, 0.74, 26.35 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.99: HA CYS 87 + QD1 LEU 91 OK 99 100 100 99 2.3-3.5 7535=53, 7584/3.1=43...(17) HA GLU 38 - QD1 LEU 114 far 0 54 0 - 5.7-6.6 HB3 SER 90 - QD1 LEU 91 far 0 65 0 - 6.1-6.2 HB3 SER 13 - QD1 LEU 114 far 0 53 0 - 6.4-7.9 HA LEU 54 - QD1 LEU 114 far 0 47 0 - 6.9-7.7 HA LEU 54 - QD1 LEU 91 far 0 95 0 - 8.3-8.8 HD2 PRO 30 - QD1 LEU 114 far 0 52 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 7589 from cnoeabs.peaks (7.10, 0.82, 22.64 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + QD2 LEU 91 OK 99 99 100 100 4.8-4.9 7594/3.1=76, 450/5792=74...(11) QD PHE 83 - QD2 LEU 91 far 0 90 0 - 6.7-8.2 HE ARG 92 - QD2 LEU 91 far 0 98 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 7590 from cnoeabs.peaks (8.66, 0.82, 22.64 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.96: H VAL 120 + QD2 LEU 91 OK 96 97 100 100 4.7-5.3 1395/8369=87...(6) H LEU 59 - QD2 LEU 91 poor 8 100 35 23 5.2-6.5 4.9/8370=13, 1056/3415=4...(4) H LEU 117 - QD2 LEU 91 far 0 100 0 - 5.9-6.8 Violated in 10 structures by 0.05 A. Peak 7592 from cnoeabs.peaks (3.81, 4.18, 56.14 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.96: HA2 GLY 88 + HA ARG 92 OK 81 100 100 81 2.0-2.8 7555=32, 7593/451=29...(8) HA3 GLY 88 + HA ARG 92 OK 77 100 100 77 3.2-3.9 7555=31, 1.8/7555=29...(8) HB2 SER 90 - HA ARG 92 far 0 92 0 - 6.9-7.1 HA LYS 119 - HA LEU 126 far 0 55 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 7598 from cnoeabs.peaks (1.97, 4.38, 53.97 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.75: HB3 GLU 94 + HA LEU 93 OK 75 85 100 89 4.4-4.6 1240/459=73, 3.0/7599=48...(5) HB2 GLU 94 - HA LEU 93 far 0 71 0 - 5.8-5.8 HB3 LYS 119 - HA LEU 93 far 0 60 0 - 9.0-10.7 Violated in 20 structures by 0.32 A. Peak 7599 from cnoeabs.peaks (2.29, 4.38, 53.97 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.67: HG3 GLU 94 + HA LEU 93 OK 67 71 100 95 5.1-5.4 3.0/7598=79, 4.9/459=70...(5) HB VAL 120 - HA LEU 93 far 0 100 0 - 5.9-7.4 HB2 CYS 87 - HA LEU 93 far 0 71 0 - 6.3-7.4 Violated in 20 structures by 0.23 A. Peak 7600 from cnoeabs.peaks (0.98, 1.38, 43.83 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 95 - HB3 LEU 93 far 5 100 5 - 5.7-6.2 QD1 LEU 58 - HB3 LEU 93 far 0 71 0 - 7.5-9.0 Violated in 20 structures by 0.94 A. Peak 7601 from cnoeabs.peaks (0.97, 1.49, 26.18 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.79: QG2 THR 95 + HG LEU 93 OK 79 100 100 79 3.3-3.8 7595/455=39, 7627/2.1=39...(5) QG2 THR 95 - HG LEU 91 far 0 90 0 - 6.5-7.7 QD2 LEU 58 - HG LEU 91 far 0 65 0 - 7.4-8.4 QG2 ILE 124 - HG LEU 91 far 0 80 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 7602 from cnoeabs.peaks (4.00, 0.76, 24.83 ppm; 3.57 A): 3 out of 7 assignments used, quality = 0.98: HA LEU 117 + QD2 LEU 93 OK 91 92 100 99 2.3-4.3 7607/2.1=60...(15) HA ALA 14 + QD2 LEU 111 OK 57 59 100 97 3.0-4.1 ~7911=41, 6298=38...(19) HA ALA 14 + HG LEU 111 OK 51 66 80 96 3.1-4.9 6298=45, ~7911=40...(15) HA PHE 107 - QD2 LEU 111 far 0 77 0 - 5.5-6.6 HA PHE 107 - HG LEU 111 far 0 84 0 - 7.9-8.4 HA ARG 81 - QD2 LEU 93 far 0 97 0 - 9.4-10.1 HA THR 62 - QD2 LEU 93 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 7603 from cnoeabs.peaks (2.25, 0.76, 24.83 ppm; 3.56 A): 3 out of 13 assignments used, quality = 0.98: HB2 CYS 87 + QD2 LEU 93 OK 84 85 100 98 1.9-2.4 8524/2.1=43, 1.8/8522=34...(20) HG2 GLU 38 + QD2 LEU 111 OK 69 72 100 96 2.0-3.5 6713/2.1=35, 4.0/6709=30...(17) HG3 GLU 38 + QD2 LEU 111 OK 64 73 95 93 2.1-5.0 4.0/6709=30, 6713/2.1=25...(16) HB3 LEU 117 - QD2 LEU 93 far 4 89 5 - 4.4-5.8 HG3 GLU 94 - QD2 LEU 93 far 0 85 0 - 4.6-7.1 HG2 GLU 38 - HG LEU 111 far 0 80 0 - 4.7-6.6 HG3 GLU 38 - HG LEU 111 far 0 81 0 - 4.8-8.3 HG2 GLU 94 - QD2 LEU 93 far 0 97 0 - 5.4-7.4 HG3 GLU 15 - QD2 LEU 111 far 0 77 0 - 5.8-6.7 HG3 GLU 15 - HG LEU 111 far 0 85 0 - 8.1-8.9 HB3 LEU 117 - HG LEU 111 far 0 70 0 - 8.9-10.7 HB3 LEU 117 - QD2 LEU 111 far 0 62 0 - 9.1-10.1 HG2 GLU 56 - QD2 LEU 93 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 7604 from cnoeabs.peaks (1.74, 0.76, 24.83 ppm; 3.89 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 91 + QD2 LEU 93 OK 99 99 100 100 1.8-1.9 4385=47, 7594/4498=42...(22) HG LEU 117 - QD2 LEU 93 far 0 81 0 - 5.0-6.5 HB3 LEU 55 - QD2 LEU 93 far 0 73 0 - 5.5-6.6 HG2 GLN 42 - QD2 LEU 111 far 0 61 0 - 7.0-9.3 HB2 LEU 45 - QD2 LEU 111 far 0 70 0 - 7.9-9.7 HB2 LEU 45 - HG LEU 111 far 0 77 0 - 9.1-11.8 HD2 LYS 109 - QD2 LEU 111 far 0 55 0 - 9.2-10.4 HG2 GLN 42 - HG LEU 111 far 0 68 0 - 9.3-12.4 HD3 LYS 109 - QD2 LEU 111 far 0 49 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 7605 from cnoeabs.peaks (1.11, 0.76, 24.83 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.91: QG2 VAL 120 + QD2 LEU 93 OK 91 92 100 99 2.3-3.5 8378/2.1=72, 8053=46...(21) QD2 LEU 117 - QD2 LEU 93 far 0 65 0 - 4.3-5.2 QG2 THR 62 - QD2 LEU 93 far 0 100 0 - 6.2-7.6 QD2 LEU 117 - QD2 LEU 111 far 0 43 0 - 8.5-9.7 QD2 LEU 117 - HG LEU 111 far 0 49 0 - 8.7-10.4 Violated in 5 structures by 0.01 A. Peak 7606 from cnoeabs.peaks (0.94, 0.76, 24.83 ppm; 2.98 A): 4 out of 15 assignments used, quality = 0.84: QG2 VAL 115 + HG LEU 111 OK 59 76 100 78 1.9-3.8 7978/3.0=34...(12) QG2 VAL 115 + QD2 LEU 111 OK 34 68 75 67 3.1-4.2 7978/3.1=32, 7914/3.1=15...(10) QD1 LEU 117 + QD2 LEU 93 OK 25 63 85 47 2.9-4.1 4.6/7613=19, 3.8/7602=13...(7) QD1 LEU 41 + QD2 LEU 111 OK 22 76 55 52 2.6-6.0 8413/4796=19...(9) QD1 LEU 41 - HG LEU 111 far 8 84 10 - 3.8-6.3 QD1 LEU 55 - QD2 LEU 93 far 0 100 0 - 4.2-5.2 HB2 GLN 42 - QD2 LEU 111 far 0 57 0 - 6.4-8.8 QD1 ILE 63 - QD2 LEU 93 far 0 100 0 - 7.0-7.9 QG2 VAL 115 - QD2 LEU 93 far 0 95 0 - 7.3-8.0 QD2 LEU 27 - QD2 LEU 111 far 0 67 0 - 7.8-9.3 QD1 LEU 126 - QD2 LEU 93 far 0 60 0 - 8.1-10.1 QG2 ILE 124 - QD2 LEU 93 far 0 81 0 - 8.6-9.7 HB2 GLN 42 - HG LEU 111 far 0 64 0 - 8.6-11.4 QD2 LEU 27 - HG LEU 111 far 0 75 0 - 8.8-11.1 QD1 LEU 27 - QD2 LEU 111 far 0 71 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 7607 from cnoeabs.peaks (3.99, 0.83, 25.26 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 117 + QD1 LEU 93 OK 99 100 100 99 2.9-4.2 8060/8378=62...(15) HA ARG 81 - QD1 LEU 93 far 0 100 0 - 9.4-11.0 Violated in 8 structures by 0.10 A. Peak 7608 from cnoeabs.peaks (1.25, 1.38, 43.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 116 + HB3 LEU 93 OK 92 92 100 100 2.5-3.1 7609/1.8=95, 8379/3.1=88...(18) HG13 ILE 124 - HB3 LEU 93 far 0 92 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 7609 from cnoeabs.peaks (1.25, 1.47, 43.83 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 116 + HB2 LEU 93 OK 92 92 100 100 1.9-3.0 8379/3.1=68, 7988/3.1=66...(15) HG LEU 54 - HB3 LEU 58 far 0 25 0 - 6.6-7.8 HG13 ILE 124 - HB3 LEU 58 far 0 42 0 - 7.7-9.0 QG2 THR 116 - HB3 LEU 58 far 0 42 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 7610 from cnoeabs.peaks (0.97, 1.47, 43.83 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.33: QD2 LEU 58 + HB3 LEU 58 OK 33 33 100 100 2.2-3.2 3.1=100 QG2 ILE 124 - HB3 LEU 58 far 0 43 0 - 5.3-7.8 QG2 THR 95 - HB2 LEU 93 far 0 100 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 7611 from cnoeabs.peaks (0.95, 4.38, 53.97 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 95 - HA LEU 93 far 8 76 10 - 5.6-5.9 QD1 LEU 55 - HA LEU 93 far 0 89 0 - 8.7-9.7 Violated in 20 structures by 0.95 A. Peak 7613 from cnoeabs.peaks (8.65, 0.76, 24.83 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.94: H LEU 117 + QD2 LEU 93 OK 94 95 100 99 3.9-4.9 8001/2.1=79, 4.3/8379=58...(12) H VAL 120 - QD2 LEU 93 far 5 100 5 - 4.7-6.1 H ASN 12 - QD2 LEU 111 far 0 53 0 - 6.0-7.4 H ASN 12 - HG LEU 111 far 0 60 0 - 7.9-9.9 H LEU 59 - QD2 LEU 93 far 0 85 0 - 7.9-9.4 H LEU 117 - HG LEU 111 far 0 76 0 - 8.1-10.0 H LEU 117 - QD2 LEU 111 far 0 68 0 - 8.7-9.6 H ASN 106 - QD2 LEU 111 far 0 67 0 - 8.9-9.7 Violated in 11 structures by 0.23 A. Peak 7616 from cnoeabs.peaks (7.39, 4.55, 59.80 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: H PHE 96 + HA THR 95 OK 100 100 100 100 2.3-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 7617 from cnoeabs.peaks (7.28, 4.55, 59.80 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 96 + HA THR 95 OK 95 100 100 95 2.7-3.3 4709=58, 4712/3.2=46...(7) Violated in 0 structures by 0.00 A. Peak 7618 from cnoeabs.peaks (7.26, 3.89, 68.17 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 96 + HB THR 95 OK 96 97 100 99 3.8-4.3 4706=67, 4712/2.1=63...(9) QE PHE 96 - HB THR 95 far 0 90 0 - 4.9-5.6 Violated in 15 structures by 0.10 A. Peak 7619 from cnoeabs.peaks (7.27, 0.97, 21.16 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + QG2 THR 95 OK 99 99 100 100 4.2-4.5 4712=89, 7618/2.1=79...(9) QE PHE 96 + QG2 THR 95 OK 72 81 90 99 4.6-5.3 2.2/4712=68, ~7618=51...(9) Violated in 0 structures by 0.00 A. Peak 7620 from cnoeabs.peaks (7.10, 0.97, 21.16 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.73: QD PHE 83 + QG2 THR 95 OK 52 90 65 88 4.4-5.6 7479/7626=51...(5) H LEU 93 + QG2 THR 95 OK 44 99 45 99 5.0-5.6 7595=73, 455/7601=55...(9) HZ PHE 96 - QG2 THR 95 far 0 87 0 - 6.1-7.2 HE ARG 92 - QG2 THR 95 far 0 98 0 - 8.8-10.4 Violated in 16 structures by 0.24 A. Peak 7621 from cnoeabs.peaks (7.12, 3.89, 68.17 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.50: QD PHE 83 + HB THR 95 OK 50 100 55 91 5.3-6.4 7479/7625=78...(5) H LEU 93 - HB THR 95 far 0 68 0 - 8.4-8.9 Violated in 20 structures by 0.86 A. Peak 7623 from cnoeabs.peaks (0.14, 4.55, 59.80 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + HA THR 95 OK 100 100 100 100 2.2-3.0 7631/472=68, 7487/3.0=67...(10) QG1 VAL 110 - HA THR 95 far 0 100 0 - 6.5-7.8 QD2 LEU 51 - HA THR 95 far 0 87 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 7624 from cnoeabs.peaks (0.74, 3.89, 68.17 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB THR 95 OK 100 100 100 100 2.7-3.3 2.1/7625=94, 7630/473=65...(14) QD2 LEU 93 - HB THR 95 far 0 97 0 - 5.6-6.7 QD1 LEU 91 - HB THR 95 far 0 100 0 - 8.0-8.7 QD1 LEU 114 - HB THR 95 far 0 83 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7625 from cnoeabs.peaks (0.13, 3.89, 68.17 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 84 + HB THR 95 OK 98 99 100 100 1.9-2.0 7487=85, 7626/2.1=62...(14) QD2 LEU 51 - HB THR 95 far 0 63 0 - 7.1-8.1 QG1 VAL 110 - HB THR 95 far 0 99 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 7626 from cnoeabs.peaks (0.13, 0.97, 21.16 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 84 + QG2 THR 95 OK 100 100 100 100 1.9-2.5 7486=93, 7625/2.1=70...(17) QD2 LEU 51 - QG2 THR 95 far 0 76 0 - 6.0-7.2 QG1 VAL 110 - QG2 THR 95 far 0 100 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 7627 from cnoeabs.peaks (0.76, 0.97, 21.16 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 93 + QG2 THR 95 OK 92 98 100 94 3.2-4.5 2.1/7601=62...(8) QD1 LEU 84 + QG2 THR 95 OK 90 90 100 99 3.6-3.8 2.1/7626=71, 7630/474=44...(13) QD1 LEU 91 - QG2 THR 95 far 0 83 0 - 5.2-6.2 QG2 ILE 63 - QG2 THR 95 far 0 100 0 - 9.1-9.9 QG2 VAL 66 - QG2 THR 95 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 7628 from cnoeabs.peaks (3.50, 0.97, 21.16 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 84 + QG2 THR 95 OK 99 99 100 100 2.0-3.3 7485=87, 4237/7626=69...(14) HB2 PHE 83 - QG2 THR 95 far 0 97 0 - 5.6-7.1 HB2 PHE 96 - QG2 THR 95 far 0 98 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 7629 from cnoeabs.peaks (3.50, 3.89, 68.17 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 84 + HB THR 95 OK 99 99 100 100 3.3-4.4 7628/2.1=88...(10) HB2 PHE 96 + HB THR 95 OK 59 98 60 100 5.6-6.0 2.4/7618=87, 3.6/473=87...(8) HB2 PHE 83 - HB THR 95 far 0 97 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 7633 from cnoeabs.peaks (1.91, 3.52, 38.61 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 84 - HB2 PHE 96 far 0 85 0 - 7.0-7.5 HB2 LEU 84 - HB2 PHE 96 far 0 100 0 - 7.5-8.7 HB ILE 80 - HB2 PHE 96 far 0 92 0 - 8.4-9.4 Violated in 20 structures by 1.95 A. Peak 7634 from cnoeabs.peaks (1.77, 3.52, 38.61 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 109 + HB2 PHE 96 OK 99 99 100 100 2.5-4.2 3.9/7846=64, 3.9/7847=54...(14) HD2 LYS 109 + HB2 PHE 96 OK 98 98 100 100 2.7-4.2 3.9/7846=64, 3.9/7847=54...(15) HG2 GLN 42 - HB2 PHE 96 far 0 96 0 - 9.1-12.7 HB2 LEU 45 - HB2 PHE 96 far 0 87 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 7635 from cnoeabs.peaks (1.91, 2.93, 38.61 ppm; 4.75 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 84 - HB3 PHE 96 far 0 85 0 - 7.0-7.5 HB2 LEU 84 - HB3 PHE 96 far 0 100 0 - 7.0-8.3 HB ILE 80 - HB3 PHE 96 far 0 92 0 - 9.3-10.0 Violated in 20 structures by 1.75 A. Peak 7636 from cnoeabs.peaks (1.76, 2.93, 38.61 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 109 + HB3 PHE 96 OK 100 100 100 100 2.8-5.2 3.0/7639=63, ~8589=45...(15) HD3 LYS 109 + HB3 PHE 96 OK 100 100 100 100 3.2-3.8 3.0/7639=63, 8454/3.0=51...(15) HB2 LEU 117 - HB3 PHE 96 far 0 96 0 - 9.8-10.7 HG2 GLN 42 - HB3 PHE 96 far 0 100 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 7637 from cnoeabs.peaks (0.13, 3.52, 38.61 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HB2 PHE 96 OK 100 100 100 100 5.2-5.8 2.1/7638=78, 3.2/7883=66...(11) QD2 LEU 84 + HB2 PHE 96 OK 99 100 100 99 4.2-4.7 7631/3.6=86, ~4713=61...(8) QD2 LEU 51 - HB2 PHE 96 far 0 76 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 7638 from cnoeabs.peaks (0.00, 3.52, 38.61 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 110 + HB2 PHE 96 OK 96 96 100 100 2.9-4.2 4715/2.4=83, 7640/1.8=81...(14) Violated in 0 structures by 0.00 A. Peak 7639 from cnoeabs.peaks (1.47, 2.93, 38.61 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.99: HG2 LYS 109 + HB3 PHE 96 OK 99 99 100 100 4.2-4.8 ~7846=57, ~7847=53...(14) HG LEU 93 - HB3 PHE 96 far 0 87 0 - 7.9-9.0 HB3 LEU 45 - HB3 PHE 96 far 0 73 0 - 9.3-11.0 HB2 LEU 93 - HB3 PHE 96 far 0 98 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7640 from cnoeabs.peaks (0.01, 2.93, 38.61 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HB3 PHE 96 OK 100 100 100 100 3.3-4.8 4715/2.4=87, 7638/1.8=71...(14) Violated in 0 structures by 0.00 A. Peak 7645 from cnoeabs.peaks (3.13, 2.79, 43.47 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.90: HB3 ASP 100 + HB2 ASP 97 OK 90 96 100 94 2.5-5.0 7646/1.8=67, 3.8/7649=54...(5) HD3 ARG 81 - HB2 ASP 97 far 0 100 0 - 7.3-12.8 HB2 PHE 107 - HB2 ASP 97 far 0 89 0 - 10.0-12.4 Violated in 5 structures by 0.11 A. Peak 7646 from cnoeabs.peaks (3.12, 2.60, 43.47 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 100 + HB3 ASP 97 OK 98 99 100 99 2.7-5.2 7645/1.8=86, 3.8/7651=58...(7) HD3 ARG 81 - HB3 ASP 97 far 0 99 0 - 7.1-13.4 Violated in 7 structures by 0.12 A. Peak 7647 from cnoeabs.peaks (3.52, 2.60, 43.47 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.94: HB2 PHE 96 + HB3 ASP 97 OK 94 97 100 97 4.2-4.9 477/4604=83, 2.4/7654=66...(4) Violated in 0 structures by 0.00 A. Peak 7648 from cnoeabs.peaks (3.54, 2.79, 43.47 ppm; 5.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 7649 from cnoeabs.peaks (8.21, 2.79, 43.47 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.94: H ASP 100 + HB2 ASP 97 OK 94 99 100 95 2.5-4.4 7651/1.8=69, 3.8/7645=49...(5) Violated in 2 structures by 0.03 A. Peak 7650 from cnoeabs.peaks (8.79, 2.79, 43.47 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: H ASN 99 + HB2 ASP 97 OK 99 100 100 100 2.3-4.7 7652/1.8=75, 8699/3.0=73...(6) Violated in 0 structures by 0.00 A. Peak 7651 from cnoeabs.peaks (8.22, 2.60, 43.47 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: H ASP 100 + HB3 ASP 97 OK 100 100 100 100 2.4-4.6 7691=89, 7649/1.8=83...(7) Violated in 2 structures by 0.01 A. Peak 7652 from cnoeabs.peaks (8.80, 2.60, 43.47 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.93: H ASN 99 + HB3 ASP 97 OK 93 93 100 100 3.3-4.8 7650/1.8=77, 8699/3.0=69...(7) Violated in 0 structures by 0.00 A. Peak 7654 from cnoeabs.peaks (7.26, 2.60, 43.47 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 96 + HB3 ASP 97 OK 96 97 100 100 4.3-5.3 481/4604=86, 2.4/7647=80...(6) QE PHE 96 - HB3 ASP 97 far 5 90 5 - 6.1-7.2 Violated in 1 structures by 0.00 A. Peak 7655 from cnoeabs.peaks (8.47, 1.42, 18.97 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.98: H TYR 102 + QB ALA 98 OK 98 99 100 99 3.8-4.3 7735/7345=62...(11) H GLU 82 - QB ALA 98 far 0 73 0 - 5.5-6.6 H GLY 2 - QB ALA 122 far 0 46 0 - 6.1-25.6 H LEU 84 - QB ALA 98 far 0 71 0 - 6.3-6.7 H LEU 84 - QB ALA 89 far 0 40 0 - 7.6-8.0 H GLU 82 - QB ALA 89 far 0 41 0 - 9.2-9.9 H GLN 16 - QB ALA 122 far 0 40 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 7656 from cnoeabs.peaks (7.26, 1.42, 18.97 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 96 + QB ALA 98 OK 96 97 100 100 4.7-5.2 4713/7666=60...(14) QE PHE 96 + QB ALA 98 OK 90 90 100 99 4.1-4.7 4724/7666=57, 4720=44...(16) HD1 TRP 20 - QB ALA 122 far 0 36 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 7657 from cnoeabs.peaks (7.24, 4.13, 56.52 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 96 + HA ALA 98 OK 99 100 100 100 2.7-3.3 4716=56, 4704/1729=38...(21) HE ARG 57 + HA ARG 57 OK 41 43 100 96 2.5-4.8 2.9/3332=55, 2.9/3340=49...(10) QD TYR 102 - HA ALA 98 far 0 87 0 - 6.0-6.3 H VAL 26 - HA ARG 57 far 0 61 0 - 7.7-8.3 QE PHE 96 - HA ASN 108 far 0 98 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 7659 from cnoeabs.peaks (9.07, 1.42, 18.97 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.96: H ARG 81 + QB ALA 98 OK 96 96 100 100 3.3-4.6 7436=92, 4.0/7664=71...(13) Violated in 0 structures by 0.00 A. Peak 7662 from cnoeabs.peaks (0.75, 4.13, 56.52 ppm; 3.59 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HA ALA 98 OK 99 100 100 99 3.6-4.2 7666/2.1=69...(9) QD2 LEU 111 + HA ASN 108 OK 81 87 100 93 3.1-3.9 3.1/6199=54, 3.1/6201=53...(6) HG LEU 111 - HA ASN 108 far 5 98 5 - 4.5-6.0 QD1 LEU 114 - HA ASN 108 far 0 67 0 - 7.4-7.9 QG2 ILE 63 - HA ARG 57 far 0 57 0 - 8.1-9.4 QG2 VAL 66 - HA ARG 57 far 0 40 0 - 8.1-11.3 QD1 LEU 91 - HA ARG 57 far 0 63 0 - 9.1-10.3 QD1 LEU 114 - HA ALA 98 far 0 71 0 - 9.1-10.2 QG2 VAL 66 - HA ALA 98 far 0 73 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 7663 from cnoeabs.peaks (4.84, 1.42, 18.97 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 97 + QB ALA 98 OK 97 99 100 98 4.0-4.1 483/2.9=79, 8699/488=52...(10) HA PHE 96 - QB ALA 98 far 0 65 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 7664 from cnoeabs.peaks (1.89, 1.42, 18.97 ppm; 3.50 A): 1 out of 13 assignments used, quality = 0.47: HB2 ARG 81 + QB ALA 98 OK 47 81 65 89 3.5-4.9 8536=53, 3.0/7435=38...(7) HB2 LYS 119 - QB ALA 122 far 0 58 0 - 4.6-5.2 HG LEU 84 - QB ALA 98 far 0 100 0 - 4.9-5.5 HB2 LEU 84 - QB ALA 98 far 0 90 0 - 5.9-6.9 HB3 GLU 73 - QB ALA 98 far 0 73 0 - 6.2-9.0 HB2 ARG 92 - QB ALA 89 far 0 61 0 - 6.4-6.7 HG LEU 55 - QB ALA 89 far 0 66 0 - 6.6-7.5 HB2 LEU 58 - QB ALA 122 far 0 48 0 - 7.1-9.6 HB2 LEU 84 - QB ALA 89 far 0 54 0 - 7.6-8.5 HB3 LYS 109 - QB ALA 98 far 0 81 0 - 7.8-8.8 HB2 LEU 58 - QB ALA 89 far 0 56 0 - 8.3-10.7 HG LEU 84 - QB ALA 89 far 0 66 0 - 8.9-9.7 HB2 ARG 81 - QB ALA 89 far 0 47 0 - 9.8-11.8 Violated in 20 structures by 0.69 A. Peak 7665 from cnoeabs.peaks (1.26, 1.42, 18.97 ppm; 2.93 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 80 + QB ALA 98 OK 98 99 100 99 2.0-3.0 7400=55, 7410/2.1=53...(25) QD1 ILE 80 + QB ALA 98 OK 96 98 100 98 1.9-2.6 7419/7345=37, 8342=34...(25) HG LEU 77 - QB ALA 98 far 3 68 5 - 3.8-4.7 QG2 THR 116 - QB ALA 122 far 0 54 0 - 6.2-6.9 HG13 ILE 124 - QB ALA 122 far 0 42 0 - 6.7-7.0 QG2 THR 19 - QB ALA 122 far 0 58 0 - 7.7-10.7 QG2 THR 116 - QB ALA 89 far 0 62 0 - 8.9-9.6 HG LEU 54 - QB ALA 122 far 0 37 0 - 9.4-11.1 QG2 ILE 80 - QB ALA 89 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7666 from cnoeabs.peaks (0.74, 1.42, 18.97 ppm; 3.33 A): 1 out of 10 assignments used, quality = 0.94: QD1 LEU 84 + QB ALA 98 OK 94 98 100 96 3.2-3.4 7661/2.9=47, 2.1/7668=33...(12) QD1 LEU 91 - QB ALA 89 far 0 65 0 - 5.7-6.6 QD2 LEU 93 - QB ALA 89 far 0 54 0 - 5.7-6.2 QD1 LEU 91 - QB ALA 122 far 0 57 0 - 6.8-7.4 QG2 ILE 63 - QB ALA 89 far 0 45 0 - 7.2-8.2 QD2 LEU 93 - QB ALA 122 far 0 47 0 - 8.0-9.1 QD1 LEU 84 - QB ALA 89 far 0 63 0 - 8.3-9.0 QD1 LEU 114 - QB ALA 98 far 0 92 0 - 8.9-10.0 QG2 ILE 63 - QB ALA 98 far 0 78 0 - 9.2-10.3 QD1 LEU 114 - QB ALA 122 far 0 48 0 - 9.7-10.7 Violated in 11 structures by 0.02 A. Peak 7667 from cnoeabs.peaks (0.56, 1.42, 18.97 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + QB ALA 98 OK 99 99 100 100 1.7-2.5 7345=97, 4019/7343=31...(14) QD2 LEU 45 - QB ALA 98 far 0 97 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 7668 from cnoeabs.peaks (0.12, 1.42, 18.97 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 84 + QB ALA 98 OK 87 87 100 100 4.9-5.2 2.1/7666=98, ~7661=55...(13) QG1 VAL 110 - QB ALA 98 far 0 87 0 - 6.0-6.9 QD2 LEU 84 - QB ALA 89 far 0 51 0 - 7.7-8.3 Violated in 20 structures by 0.26 A. Peak 7669 from cnoeabs.peaks (0.57, 4.13, 56.52 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 77 + HA ALA 98 OK 100 100 100 100 3.6-4.4 7345/2.1=100...(5) QD2 LEU 45 - HA ASN 108 far 0 77 0 - 7.4-10.7 QD2 LEU 45 - HA ALA 98 far 0 81 0 - 7.5-8.5 QG1 VAL 50 - HA ARG 57 far 0 60 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 7670 from cnoeabs.peaks (0.14, 4.13, 56.52 ppm; 5.04 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 84 + HA ALA 98 OK 99 99 100 100 5.0-5.3 8356/7410=82, ~7666=77...(10) QG1 VAL 110 + HA ALA 98 OK 60 99 65 94 5.3-6.3 7699/1729=52, 7881=36...(9) QD2 LEU 51 - HA ALA 98 far 0 95 0 - 6.2-7.0 QG1 VAL 110 - HA ASN 108 far 0 97 0 - 6.4-6.7 QD2 LEU 51 - HA ASN 108 far 0 91 0 - 9.2-10.6 QD2 LEU 84 - HA ASN 108 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7671 from cnoeabs.peaks (1.26, 4.13, 56.52 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HA ALA 98 OK 100 100 100 100 1.9-2.9 7410=100, 7400/2.1=39...(24) QD1 ILE 80 + HA ALA 98 OK 98 100 100 98 2.4-3.2 3.2/7410=47, 7665/2.1=35...(22) HG LEU 54 - HA ARG 57 far 0 49 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 7677 from cnoeabs.peaks (0.57, 4.56, 56.07 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 77 + HA ASN 99 OK 100 100 100 100 2.8-3.6 7352=90, 7350/6180=52...(13) Violated in 0 structures by 0.00 A. Peak 7678 from cnoeabs.peaks (1.97, 2.72, 38.26 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.59: HB3 GLN 103 + HB3 ASN 99 OK 59 97 100 61 3.8-4.8 ~7774=33, ~7775=33, 787/4.6=12 Violated in 1 structures by 0.01 A. Peak 7679 from cnoeabs.peaks (1.43, 2.72, 38.26 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 98 + HB3 ASN 99 OK 99 99 100 100 5.2-5.4 488/1264=89...(10) HB3 LEU 101 - HB3 ASN 99 far 0 97 0 - 7.0-7.7 HD2 LYS 46 - HB3 ASN 99 far 0 60 0 - 9.6-12.9 Violated in 20 structures by 0.08 A. Peak 7680 from cnoeabs.peaks (0.57, 2.72, 38.26 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 77 + HB3 ASN 99 OK 100 100 100 100 4.4-5.3 7677/3.0=88...(7) Violated in 6 structures by 0.03 A. Peak 7686 from cnoeabs.peaks (7.26, 2.89, 39.63 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.88: QD PHE 96 + HB2 ASP 100 OK 88 90 100 98 3.6-5.2 4819/1.8=73, 4703/497=51...(8) QE PHE 96 - HB2 ASP 100 far 14 97 15 - 5.0-7.0 Violated in 5 structures by 0.07 A. Peak 7687 from cnoeabs.peaks (7.27, 3.12, 39.63 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + HB3 ASP 100 OK 100 100 100 100 2.1-4.8 4819=100, 7686/1.8=67...(9) QE PHE 96 + HB3 ASP 100 OK 50 68 75 98 3.5-6.5 2.2/4819=80, ~7686=55...(7) Violated in 0 structures by 0.00 A. Peak 7688 from cnoeabs.peaks (9.20, 3.12, 39.63 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + HB3 ASP 100 OK 99 100 100 99 2.9-4.2 1256/7645=68...(5) H ALA 98 + HB3 ASP 100 OK 82 100 85 96 5.3-6.6 484/7645=57, 486/7676=56...(6) Violated in 0 structures by 0.00 A. Peak 7689 from cnoeabs.peaks (8.09, 4.35, 57.81 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + HA ASP 100 OK 98 100 100 98 2.2-2.8 1298/7695=61...(9) Violated in 0 structures by 0.00 A. Peak 7690 from cnoeabs.peaks (8.65, 4.35, 57.81 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.92: H ASN 106 + HA ASP 100 OK 92 93 100 98 2.4-2.8 4.1/7695=49, 4.1/7696=45...(12) Violated in 0 structures by 0.00 A. Peak 7693 from cnoeabs.peaks (2.73, 4.35, 57.81 ppm; 4.33 A): 2 out of 3 assignments used, quality = 0.99: HB3 ASN 106 + HA ASP 100 OK 94 95 100 100 3.3-3.6 7806=70, 1.8/7805=65...(9) HB3 ASN 99 + HA ASP 100 OK 86 96 100 90 4.7-4.9 5828/2.9=59, ~491=48...(5) HB3 ASN 108 - HA ASP 100 far 0 98 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 7695 from cnoeabs.peaks (1.81, 4.35, 57.81 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.96: HB3 GLN 105 + HA ASP 100 OK 96 99 100 97 1.9-2.4 1.8/7696=62...(9) Violated in 0 structures by 0.00 A. Peak 7696 from cnoeabs.peaks (2.08, 4.35, 57.81 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 105 + HA ASP 100 OK 99 100 100 99 3.6-4.1 1.8/7695=84...(9) HB2 LEU 101 - HA ASP 100 far 0 71 0 - 5.8-5.9 Violated in 2 structures by 0.01 A. Peak 7697 from cnoeabs.peaks (2.27, 4.35, 57.81 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 105 + HA ASP 100 OK 97 99 100 98 3.2-3.9 3.0/7695=67, 3.0/7696=60...(10) HG2 GLN 105 + HA ASP 100 OK 96 99 100 98 3.8-4.5 3.0/7695=67, 3.0/7696=60...(10) Violated in 0 structures by 0.00 A. Peak 7700 from cnoeabs.peaks (0.01, 4.49, 56.48 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HA LEU 101 OK 100 100 100 100 2.1-3.1 7867=71, 7709/4673=59...(12) Violated in 0 structures by 0.00 A. Peak 7701 from cnoeabs.peaks (4.02, 0.99, 22.75 ppm; 4.82 A): 2 out of 4 assignments used, quality = 0.97: HA PHE 107 + QD1 LEU 101 OK 90 90 100 100 3.9-4.4 4615/4807=78...(5) HA TYR 102 + QD1 LEU 101 OK 73 73 100 100 3.5-3.9 2.9/504=73, 8447/2.1=65...(14) HA LYS 109 - QD1 LEU 101 far 0 57 0 - 8.1-8.8 HA ALA 14 - QD1 LEU 101 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 7702 from cnoeabs.peaks (3.63, 0.99, 22.75 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 46 + QD1 LEU 101 OK 100 100 100 100 2.1-3.4 6859=100, 6860/2.1=62...(15) HA LEU 41 - QD1 LEU 101 far 0 98 0 - 5.8-6.5 HA2 GLY 39 - QD1 LEU 101 far 0 57 0 - 6.1-8.3 HA LEU 111 - QD1 LEU 101 far 0 65 0 - 6.5-7.2 HA ILE 80 - QD1 LEU 101 far 0 100 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 7703 from cnoeabs.peaks (3.20, 0.99, 22.75 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.90: HA GLN 42 + QD1 LEU 101 OK 90 90 100 100 1.9-3.0 6787=90, 4813/4807=65...(14) HB3 PHE 83 - QD1 LEU 101 far 0 96 0 - 8.2-9.3 HD2 ARG 81 - QD1 LEU 101 far 0 100 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 7704 from cnoeabs.peaks (1.98, 0.99, 22.75 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 101 OK 99 99 100 100 3.7-4.6 2.1/8154=74, 3.0/6840=68...(17) HB2 LYS 46 + QD1 LEU 101 OK 83 83 100 100 2.6-5.1 3.0/6859=76, 194/7721=61...(16) HB2 LEU 41 - QD1 LEU 101 far 10 100 10 - 5.0-6.4 HG LEU 114 - QD1 LEU 101 far 0 100 0 - 6.2-7.4 HB3 GLN 103 - QD1 LEU 101 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 7705 from cnoeabs.peaks (1.75, 0.99, 22.75 ppm; 3.46 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 101 OK 99 99 100 100 1.9-2.6 6839=59, 1.8/6840=57...(21) HG2 GLN 42 + QD1 LEU 101 OK 73 95 80 96 1.9-4.8 3.5/7722=41, 3.9/6787=36...(11) HB3 LYS 46 + QD1 LEU 101 OK 62 100 65 95 3.4-5.3 3.0/6859=52...(15) HD3 LYS 109 - QD1 LEU 101 far 0 85 0 - 8.0-9.6 HD2 LYS 109 - QD1 LEU 101 far 0 90 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 7706 from cnoeabs.peaks (1.27, 0.99, 22.75 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + QD1 LEU 101 OK 99 99 100 100 3.7-4.3 7418/2.1=80, 7417/2.1=65...(26) QG2 ILE 80 + QD1 LEU 101 OK 25 99 25 100 4.2-5.0 7401/2.1=75, 8514/3.1=45...(26) HG LEU 54 - QD1 LEU 101 far 0 99 0 - 9.6-11.0 Violated in 15 structures by 0.12 A. Peak 7707 from cnoeabs.peaks (0.63, 0.99, 22.75 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 51 + QD1 LEU 101 OK 98 100 100 98 3.4-4.1 7710/2.1=65, 3106/2.1=32...(16) QD1 LEU 45 + QD1 LEU 101 OK 83 83 100 100 1.9-4.4 2.1/8154=51, 3.1/6840=47...(20) QD1 LEU 21 - QD1 LEU 101 far 0 60 0 - 6.3-7.4 QG2 VAL 26 - QD1 LEU 101 far 0 100 0 - 8.6-9.4 QG1 VAL 26 - QD1 LEU 101 far 0 95 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 7708 from cnoeabs.peaks (0.13, 0.99, 22.75 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + QD1 LEU 101 OK 99 99 100 100 2.1-3.2 7873=98, 2.1/7709=60...(23) QD2 LEU 51 - QD1 LEU 101 far 0 63 0 - 4.3-5.1 QD2 LEU 84 - QD1 LEU 101 far 0 99 0 - 6.4-7.4 Violated in 2 structures by 0.00 A. Peak 7709 from cnoeabs.peaks (0.00, 0.99, 22.75 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + QD1 LEU 101 OK 99 99 100 100 2.1-3.2 7872=71, 2.1/7708=69...(17) Violated in 0 structures by 0.00 A. Peak 7710 from cnoeabs.peaks (0.61, 1.03, 27.12 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 51 + QD2 LEU 101 OK 91 96 100 96 1.7-2.0 7403/7401=36...(13) QG2 VAL 26 - QD2 LEU 101 far 0 92 0 - 7.9-8.6 QG1 VAL 26 - QD2 LEU 101 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 7711 from cnoeabs.peaks (0.14, 1.03, 27.12 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + QD2 LEU 101 OK 100 100 100 100 1.9-2.4 7873/2.1=80, 2.1/7712=58...(24) QD2 LEU 51 + QD2 LEU 101 OK 86 87 100 99 2.9-3.5 2.1/7710=81, 2.1/4683=34...(17) QD2 LEU 84 - QD2 LEU 101 far 5 100 5 - 4.5-5.5 Violated in 0 structures by 0.00 A. Peak 7712 from cnoeabs.peaks (0.01, 1.03, 27.12 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QD2 LEU 101 OK 100 100 100 100 2.6-3.2 7709/2.1=83, ~7873=56...(14) Violated in 0 structures by 0.00 A. Peak 7713 from cnoeabs.peaks (0.85, 1.03, 27.12 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 114 + QD2 LEU 101 OK 91 100 100 91 4.2-4.9 7948/7726=59...(5) HG13 ILE 80 + QD2 LEU 101 OK 81 81 100 100 2.1-4.3 2.1/7418=92, 1.8/8444=78...(18) QD2 LEU 55 - QD2 LEU 101 far 0 100 0 - 7.8-8.6 QD1 LEU 93 - QD2 LEU 101 far 0 85 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 7714 from cnoeabs.peaks (1.26, 1.03, 27.12 ppm; 3.06 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + QD2 LEU 101 OK 100 100 100 100 2.0-3.0 7418=86, 7417/2.1=45...(23) QG2 ILE 80 + QD2 LEU 101 OK 100 100 100 100 1.9-3.0 7401=73, 3.2/7418=41...(23) HG LEU 54 - QD2 LEU 101 far 0 87 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 7715 from cnoeabs.peaks (1.95, 1.03, 27.12 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.92: HG LEU 45 + QD2 LEU 101 OK 73 73 100 100 3.4-5.0 2.1/8153=80, 3.0/8742=55...(18) HB ILE 80 + QD2 LEU 101 OK 71 71 100 100 4.2-5.1 2.1/7401=91, 3.2/7418=76...(15) HB2 LYS 109 - QD2 LEU 101 far 0 97 0 - 7.3-7.9 HB2 LEU 21 - QD2 LEU 101 far 0 81 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 7716 from cnoeabs.peaks (3.62, 1.03, 27.12 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: HA ILE 80 + QD2 LEU 101 OK 94 95 100 100 4.1-4.7 3.2/7401=67, 7422=66...(14) HA LYS 46 + QD2 LEU 101 OK 93 93 100 100 2.6-4.0 6859/2.1=76, 6860/2.1=71...(18) HA LEU 111 - QD2 LEU 101 far 0 90 0 - 6.5-7.2 HA LEU 41 - QD2 LEU 101 far 0 83 0 - 6.6-7.7 HA2 GLY 39 - QD2 LEU 101 far 0 85 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 7717 from cnoeabs.peaks (4.14, 1.03, 27.12 ppm; 5.08 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 98 + QD2 LEU 101 OK 100 100 100 100 3.3-4.3 7410/7401=90...(11) HB2 SER 113 + QD2 LEU 101 OK 38 92 75 56 5.6-6.6 4716/7727=32...(4) HA PHE 83 - QD2 LEU 101 far 0 97 0 - 7.7-8.5 HA ASN 108 - QD2 LEU 101 far 0 100 0 - 8.7-9.3 HB3 SER 78 - QD2 LEU 101 far 0 97 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 7718 from cnoeabs.peaks (7.24, 2.10, 42.21 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 96 + HB2 LEU 101 OK 98 98 100 100 2.0-3.5 4718=98, 7727/3.1=87...(15) QD TYR 102 - HB2 LEU 101 far 0 95 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 7719 from cnoeabs.peaks (7.22, 4.49, 56.48 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.63: QD PHE 107 + HA LEU 101 OK 63 65 100 97 3.6-4.1 4772=65, 4807/4673=55...(7) QD TYR 102 - HA LEU 101 far 0 99 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 7720 from cnoeabs.peaks (7.24, 1.44, 42.21 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 96 + HB3 LEU 101 OK 100 100 100 100 2.1-3.1 4718/1.8=86, 7727/3.1=78...(16) QD TYR 102 + HB3 LEU 101 OK 65 87 90 83 5.1-5.9 4746/3.1=57, 4737/4.6=43...(5) Violated in 0 structures by 0.00 A. Peak 7721 from cnoeabs.peaks (6.89, 0.99, 22.75 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: H LYS 46 + QD1 LEU 101 OK 99 99 100 100 2.7-3.6 6858=93, 2.9/6859=76...(16) QE TYR 102 - QD1 LEU 101 far 0 83 0 - 6.4-6.7 HZ3 TRP 20 - QD1 LEU 101 far 0 100 0 - 9.6-10.8 HE22 GLN 103 - QD1 LEU 101 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 7722 from cnoeabs.peaks (6.76, 0.99, 22.75 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.98: HE21 GLN 42 + QD1 LEU 101 OK 98 100 100 98 1.8-4.4 6789=61, 1.7/7723=59...(11) HZ PHE 107 - QD1 LEU 101 far 0 99 0 - 5.1-5.8 H VAL 110 - QD1 LEU 101 far 0 63 0 - 5.2-5.8 HD22 ASN 99 - QD1 LEU 101 far 0 100 0 - 9.7-10.4 Violated in 1 structures by 0.03 A. Peak 7723 from cnoeabs.peaks (6.63, 0.99, 22.75 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 42 + QD1 LEU 101 OK 97 97 100 100 2.5-5.1 1.7/7722=91, 6792=91...(12) Violated in 6 structures by 0.07 A. Peak 7724 from cnoeabs.peaks (7.47, 0.99, 22.75 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: H GLY 104 + QD1 LEU 101 OK 98 100 100 99 3.9-4.6 8568/4673=74...(8) H ALA 43 + QD1 LEU 101 OK 79 83 100 96 4.4-5.4 3.6/6787=72...(9) H LYS 109 - QD1 LEU 101 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 7725 from cnoeabs.peaks (7.78, 0.99, 22.75 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 101 OK 99 99 100 100 3.6-4.2 6837=82, 190/7721=65...(13) H GLY 48 + QD1 LEU 101 OK 41 97 45 94 5.0-5.8 6879/2.1=65...(8) Violated in 0 structures by 0.00 A. Peak 7726 from cnoeabs.peaks (7.08, 1.03, 27.12 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 96 + QD2 LEU 101 OK 100 100 100 100 2.3-3.3 4729=92, 2.2/7727=75...(20) Violated in 0 structures by 0.00 A. Peak 7727 from cnoeabs.peaks (7.23, 1.03, 27.12 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 96 + QD2 LEU 101 OK 93 93 100 100 1.9-2.9 2.2/7726=63...(20) QD TYR 102 - QD2 LEU 101 far 0 99 0 - 4.8-5.6 QE PHE 40 - QD2 LEU 101 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 7728 from cnoeabs.peaks (7.78, 1.03, 27.12 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 101 OK 99 99 100 99 4.2-5.4 6837/2.1=87, 969/8153=69...(6) H GLY 48 + QD2 LEU 101 OK 96 97 100 99 3.9-4.9 6879=87, 6878/7418=63...(9) Violated in 0 structures by 0.00 A. Peak 7730 from cnoeabs.peaks (1.27, 2.10, 42.21 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + HB2 LEU 101 OK 100 100 100 100 3.9-4.7 7418/3.1=88, 7417/3.0=81...(21) QG2 ILE 80 + HB2 LEU 101 OK 100 100 100 100 3.9-4.2 8514=100, 7401/3.1=85...(23) Violated in 0 structures by 0.00 A. Peak 7731 from cnoeabs.peaks (1.26, 1.44, 42.21 ppm; 4.80 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HB3 LEU 101 OK 99 99 100 100 3.1-3.5 8514/1.8=90, 7401/3.1=85...(26) QD1 ILE 80 + HB3 LEU 101 OK 98 98 100 100 2.8-3.4 8343/1.8=94, 7418/3.1=88...(22) HG LEU 77 - HB3 LEU 101 far 0 68 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 7732 from cnoeabs.peaks (0.01, 2.10, 42.21 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HB2 LEU 101 OK 100 100 100 100 1.8-1.9 7700/3.0=87, 7872/3.1=86...(16) Violated in 0 structures by 0.00 A. Peak 7733 from cnoeabs.peaks (0.03, 1.44, 42.21 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 110 + HB3 LEU 101 OK 90 90 100 100 2.9-3.4 7872/3.1=78, 7700/3.0=74...(14) Violated in 0 structures by 0.00 A. Peak 7734 from cnoeabs.peaks (0.02, 1.62, 27.50 ppm; 5.46 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 110 + HG LEU 101 OK 96 96 100 100 4.0-4.4 7872/2.1=95, 7712/2.1=92...(11) QG2 VAL 110 - HB3 GLN 42 poor 13 40 55 58 3.6-6.9 4799/7819=29...(4) Violated in 0 structures by 0.00 A. Peak 7737 from cnoeabs.peaks (1.32, 4.05, 62.54 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + HA TYR 102 OK 96 99 100 96 2.4-4.0 8273=42, 2.9/8574=34...(10) HG3 LYS 46 + HA TYR 102 OK 95 99 100 96 2.0-4.1 8273=42, 2.9/8574=34...(10) QB ALA 43 - HA TYR 102 far 0 97 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 7738 from cnoeabs.peaks (1.25, 4.05, 62.54 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.85: QD1 ILE 80 + HA TYR 102 OK 85 85 100 100 3.6-4.2 7412=85, 7414/3.0=62...(15) QG2 ILE 80 - HA TYR 102 far 0 87 0 - 5.6-6.4 HG LEU 77 - HA TYR 102 far 0 90 0 - 5.8-6.9 Violated in 0 structures by 0.00 A. Peak 7739 from cnoeabs.peaks (1.00, 4.05, 62.54 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 101 + HA TYR 102 OK 90 90 100 100 3.5-3.9 2.1/8447=68, 504/2.9=67...(15) Violated in 0 structures by 0.00 A. Peak 7740 from cnoeabs.peaks (0.57, 4.05, 62.54 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 77 + HA TYR 102 OK 100 100 100 100 3.7-4.7 7351=99, 7349/3.0=84...(10) QD2 LEU 45 - HA TYR 102 far 0 90 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 7741 from cnoeabs.peaks (1.25, 3.04, 39.45 ppm; 4.68 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 80 + HB2 TYR 102 OK 93 93 100 100 2.5-3.6 7414=93, 7419/7350=73...(10) QG2 ILE 80 + HB2 TYR 102 OK 88 95 95 98 4.5-5.6 3.2/7414=78, ~7412=34...(9) HG LEU 77 + HB2 TYR 102 OK 81 81 100 100 3.9-4.9 2.1/7350=94, ~7349=70...(13) Violated in 0 structures by 0.00 A. Peak 7742 from cnoeabs.peaks (0.56, 3.04, 39.45 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 77 + HB2 TYR 102 OK 99 99 100 100 1.9-2.6 7350=99, 7349/1.8=94...(15) QD2 LEU 45 - HB2 TYR 102 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 7743 from cnoeabs.peaks (1.26, 3.00, 39.45 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 80 + HB3 TYR 102 OK 98 98 100 100 3.8-5.0 7414/1.8=96...(11) HG LEU 77 + HB3 TYR 102 OK 68 68 100 100 4.6-5.6 2.1/7349=90, ~7350=71...(13) QG2 ILE 80 - HB3 TYR 102 far 0 99 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 7744 from cnoeabs.peaks (0.56, 3.00, 39.45 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 77 + HB3 TYR 102 OK 96 96 100 100 2.4-3.2 7350/1.8=92, 7349=90...(16) QD2 LEU 45 - HB3 TYR 102 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 7745 from cnoeabs.peaks (2.53, 4.05, 62.54 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 46 + HA TYR 102 OK 100 100 100 100 2.9-5.3 8274=88, 3.0/8574=60...(10) HG3 GLN 103 + HA TYR 102 OK 90 92 100 98 4.7-4.9 1289/3.6=68...(5) Violated in 0 structures by 0.00 A. Peak 7746 from cnoeabs.peaks (3.64, 4.05, 62.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 46 + HA TYR 102 OK 99 99 100 100 2.9-3.6 6861=99, 3.0/7747=57...(12) HA ILE 80 - HA TYR 102 far 0 99 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 7747 from cnoeabs.peaks (1.98, 4.05, 62.54 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.90: HB2 LYS 46 + HA TYR 102 OK 90 90 100 100 3.4-5.3 3.0/6861=76, 8272=67...(10) HB3 GLN 103 - HA TYR 102 far 0 100 0 - 6.0-6.1 HG LEU 45 - HA TYR 102 far 0 97 0 - 8.5-9.7 Violated in 1 structures by 0.01 A. Peak 7748 from cnoeabs.peaks (1.58, 4.05, 62.54 ppm; 4.76 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 81 - HA TYR 102 far 0 100 0 - 9.7-14.3 Violated in 20 structures by 8.21 A. Peak 7749 from cnoeabs.peaks (2.82, 6.87, 117.91 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.98: HB2 CYS 76 + QE TYR 102 OK 98 98 100 100 2.1-4.0 1.8/4750=91, 7329=86...(10) HB2 ASN 99 - QE TYR 102 far 0 76 0 - 8.3-9.3 HB2 TYR 67 - QE TYR 102 far 0 80 0 - 8.4-10.2 HB2 ASN 79 - QE TYR 102 far 0 71 0 - 8.6-10.4 HB3 TYR 67 - QE TYR 102 far 0 80 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 7750 from cnoeabs.peaks (2.64, 6.87, 117.91 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.89: HE2 LYS 46 + QE TYR 102 OK 89 89 100 100 2.2-3.9 8580=93, 1.8/4754=91...(13) HG2 GLN 103 - QE TYR 102 far 0 98 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 7751 from cnoeabs.peaks (2.54, 6.87, 117.91 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.99: HE3 LYS 46 + QE TYR 102 OK 98 98 100 100 2.0-4.0 8579=100, 1.8/4753=90...(13) HG3 GLN 103 + QE TYR 102 OK 77 78 100 98 4.4-5.0 7762/2.2=70, ~7761=61...(8) Violated in 0 structures by 0.00 A. Peak 7752 from cnoeabs.peaks (1.83, 6.87, 117.91 ppm; 4.27 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLU 73 + QE TYR 102 OK 90 95 95 99 2.0-5.4 2.9/4757=63, 2.9/4756=61...(11) HG3 GLU 73 + QE TYR 102 OK 89 94 95 99 2.0-5.3 2.9/4757=63, 2.9/4756=61...(11) HG2 GLU 75 - QE TYR 102 far 0 84 0 - 7.7-9.1 Violated in 1 structures by 0.03 A. Peak 7753 from cnoeabs.peaks (1.32, 6.87, 117.91 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + QE TYR 102 OK 96 96 100 100 2.4-3.6 2.9/4822=69, 2.9/4823=64...(17) HG3 LYS 46 + QE TYR 102 OK 96 96 100 100 3.3-5.0 2.9/4822=69, 2.9/4823=64...(17) QB ALA 43 - QE TYR 102 far 0 93 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 7754 from cnoeabs.peaks (1.26, 6.87, 117.91 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.98: QD1 ILE 80 + QE TYR 102 OK 94 94 100 100 4.0-5.4 7419/4762=72...(12) HG LEU 77 + QE TYR 102 OK 64 64 100 100 3.7-4.5 2.1/4762=89, 2.1/4761=88...(14) QG2 ILE 80 - QE TYR 102 far 0 95 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 7755 from cnoeabs.peaks (0.68, 6.87, 117.91 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 77 + QE TYR 102 OK 97 97 100 100 3.0-4.2 2.1/4762=93, 4747/2.2=91...(14) HG3 GLU 75 - QE TYR 102 far 0 80 0 - 8.7-10.0 QG1 VAL 66 - QE TYR 102 far 0 92 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 7756 from cnoeabs.peaks (0.57, 6.87, 117.91 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 77 + QE TYR 102 OK 97 97 100 100 3.3-4.0 7338=98, 4748/2.2=97...(20) QD2 LEU 45 - QE TYR 102 far 0 76 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 7757 from cnoeabs.peaks (1.27, 7.22, 133.27 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: QD1 ILE 80 + QD TYR 102 OK 100 100 100 100 2.8-3.9 7414/2.5=98...(17) QG2 ILE 80 + QD TYR 102 OK 94 100 95 99 5.3-6.3 ~7414=57, 3.2/7397=47...(13) Violated in 0 structures by 0.00 A. Peak 7758 from cnoeabs.peaks (3.74, 6.87, 117.91 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 73 + QE TYR 102 OK 97 97 100 100 3.0-4.1 7291=100, 3.0/4757=76...(9) HA2 GLY 104 - QE TYR 102 far 0 64 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 7759 from cnoeabs.peaks (3.12, 6.87, 117.91 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 76 + QE TYR 102 OK 97 97 100 100 2.1-4.1 1.8/4752=92, 7334=92...(7) HD3 ARG 81 - QE TYR 102 far 0 92 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 7760 from cnoeabs.peaks (4.58, 6.87, 117.91 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.87: HA ASP 47 + QE TYR 102 OK 87 97 100 90 3.4-5.8 7332/4750=68...(3) HA ASN 99 - QE TYR 102 far 6 64 10 - 5.8-6.7 HA LEU 45 - QE TYR 102 far 0 93 0 - 7.8-10.0 HA GLU 69 - QE TYR 102 far 0 97 0 - 9.5-11.7 Violated in 2 structures by 0.07 A. Peak 7761 from cnoeabs.peaks (7.22, 2.64, 33.36 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HG2 GLN 103 OK 100 100 100 100 4.0-4.1 7762/1.8=75, 4740=54...(11) QE PHE 96 - HG2 GLN 103 far 0 73 0 - 8.3-9.8 Violated in 19 structures by 0.04 A. Peak 7762 from cnoeabs.peaks (7.22, 2.52, 33.36 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HG3 GLN 103 OK 100 100 100 100 2.7-3.1 7761/1.8=76, 4735/3.5=53...(12) QE PHE 96 - HG3 GLN 103 far 0 73 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 7766 from cnoeabs.peaks (8.07, 4.27, 54.96 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: H GLN 105 + HA GLN 103 OK 93 95 100 99 4.3-5.6 520/3.6=74, 7781/3.0=68...(7) Violated in 4 structures by 0.07 A. Peak 7771 from cnoeabs.peaks (3.86, 4.27, 54.96 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: HA3 GLY 104 + HA GLN 103 OK 98 99 100 99 4.5-4.5 7770/2.9=68, 3.6/7766=65...(5) HA LEU 77 - HA GLN 103 far 0 71 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 7772 from cnoeabs.peaks (4.05, 4.27, 54.96 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.96: HA TYR 102 + HA GLN 103 OK 96 100 100 96 4.6-4.6 4691/4827=50, ~506=42...(7) Violated in 0 structures by 0.00 A. Peak 7773 from cnoeabs.peaks (4.54, 2.37, 28.58 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 99 - HB2 GLN 103 far 5 93 5 - 5.1-6.3 HA ASN 79 - HG2 PRO 70 far 0 74 0 - 7.0-9.7 Violated in 20 structures by 1.27 A. Peak 7774 from cnoeabs.peaks (4.54, 2.64, 33.36 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.84: HA ASN 99 + HG2 GLN 103 OK 84 85 100 98 2.3-3.9 7775/1.8=78...(6) Violated in 0 structures by 0.00 A. Peak 7775 from cnoeabs.peaks (4.54, 2.52, 33.36 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.92: HA ASN 99 + HG3 GLN 103 OK 92 93 100 98 3.1-4.5 7774/1.8=79...(5) Violated in 0 structures by 0.00 A. Peak 7782 from cnoeabs.peaks (2.89, 2.08, 29.98 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 100 + HB2 GLN 105 OK 99 100 100 99 4.8-5.1 3.0/7696=78, ~7695=58...(11) HB2 ASN 106 - HB2 GLN 105 far 0 95 0 - 5.7-5.9 Violated in 20 structures by 0.29 A. Peak 7784 from cnoeabs.peaks (2.89, 1.82, 29.98 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASP 100 + HB3 GLN 105 OK 100 100 100 100 3.6-3.9 3.0/7695=85, 7782/1.8=81...(10) HB2 ASN 106 + HB3 GLN 105 OK 86 99 100 87 5.3-5.4 3.9/526=67, 7805/7695=57 Violated in 0 structures by 0.00 A. Peak 7785 from cnoeabs.peaks (2.86, 2.28, 33.51 ppm; 4.91 A): 1 out of 7 assignments used, quality = 0.55: HB2 ASN 99 + HG3 GLN 105 OK 55 76 100 73 4.0-4.9 1.8/8448=50, ~8533=28, ~8448=24 HB2 ASN 99 - HG2 GLN 105 poor 17 76 30 73 5.4-6.4 ~8448=38, 1.8/8533=36, ~8533=30 HB3 ASN 12 - HG2 GLN 16 far 0 28 0 - 6.1-10.2 HE2 LYS 119 - HG2 GLN 16 far 0 40 0 - 6.7-12.8 HE3 LYS 119 - HG2 GLN 16 far 0 40 0 - 8.5-13.7 HB3 PHE 107 - HG2 GLN 105 far 0 83 0 - 8.7-9.9 HB3 PHE 107 - HG3 GLN 105 far 0 83 0 - 9.8-10.6 Violated in 1 structures by 0.00 A. Peak 7787 from cnoeabs.peaks (1.87, 2.90, 37.18 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.99: HB3 LYS 109 + HB2 ASN 106 OK 99 99 100 100 3.2-4.0 2.9/7789=64, 7841/1.8=62...(11) Violated in 0 structures by 0.00 A. Peak 7788 from cnoeabs.peaks (1.76, 2.90, 37.18 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 109 + HB2 ASN 106 OK 99 99 100 99 2.2-3.3 3.0/7789=56, 7799/3.5=49...(13) HD3 LYS 109 + HB2 ASN 106 OK 97 98 100 99 3.6-4.2 3.0/7789=56, 3.9/7787=45...(14) HG2 GLN 42 - HB2 ASN 106 far 0 100 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 7789 from cnoeabs.peaks (1.54, 2.90, 37.18 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 109 + HB2 ASN 106 OK 99 99 100 100 2.0-3.6 2.9/7787=62, 7800/3.5=50...(13) Violated in 0 structures by 0.00 A. Peak 7790 from cnoeabs.peaks (1.85, 2.72, 37.18 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.93: HB3 LYS 109 + HB3 ASN 106 OK 93 93 100 99 4.2-4.8 7841=64, 7787/1.8=56...(10) HB3 LYS 109 - HB3 ASN 108 far 0 82 0 - 6.4-6.8 Violated in 13 structures by 0.07 A. Peak 7791 from cnoeabs.peaks (1.77, 2.72, 37.18 ppm; 4.23 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 109 + HB3 ASN 106 OK 99 100 100 99 2.5-3.9 7799/3.5=57, 3.9/7790=46...(13) HD3 LYS 109 + HB3 ASN 106 OK 99 100 100 99 4.0-5.1 3.9/7790=46, 7845=44...(13) HD2 LYS 109 - HB3 ASN 108 far 0 92 0 - 6.9-7.7 HD3 LYS 109 - HB3 ASN 108 far 0 92 0 - 7.5-8.1 HG2 GLN 42 - HB3 ASN 106 far 0 99 0 - 8.0-11.1 HG2 GLN 42 - HB3 ASN 108 far 0 90 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 7792 from cnoeabs.peaks (1.53, 2.72, 37.18 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.92: HG3 LYS 109 + HB3 ASN 106 OK 81 81 100 100 3.3-5.2 7789/1.8=71, 2.9/7790=66...(15) HG3 LYS 109 + HB3 ASN 108 OK 61 69 95 93 4.9-5.7 1327/4.6=48, ~7498=42...(6) Violated in 1 structures by 0.00 A. Peak 7803 from cnoeabs.peaks (3.11, 2.90, 37.18 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 100 + HB2 ASN 106 OK 100 100 100 100 3.7-4.6 7804/1.8=80, 3.0/7805=67...(9) HB2 PHE 107 - HB2 ASN 106 far 0 100 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 7804 from cnoeabs.peaks (3.11, 2.72, 37.18 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.99: HB3 ASP 100 + HB3 ASN 106 OK 99 100 100 99 2.5-4.1 7803/1.8=79, 3.0/7806=60...(7) HB2 PHE 107 - HB3 ASN 108 far 0 92 0 - 6.5-7.4 HB2 PHE 107 - HB3 ASN 106 far 0 100 0 - 6.6-6.8 HB3 ASP 100 - HB3 ASN 108 far 0 92 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 7805 from cnoeabs.peaks (4.36, 2.90, 37.18 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: HA ASP 100 + HB2 ASN 106 OK 94 95 100 99 4.7-5.0 7806/1.8=72, 3.0/7803=63...(8) HA GLN 105 - HB2 ASN 106 far 0 92 0 - 6.2-6.4 Violated in 20 structures by 0.19 A. Peak 7806 from cnoeabs.peaks (4.37, 2.72, 37.18 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.94: HA ASP 100 + HB3 ASN 106 OK 92 93 100 99 3.3-3.6 7805/1.8=62, 3.0/7804=50...(9) HA GLN 105 + HB3 ASN 106 OK 24 93 35 74 4.9-5.3 5850/3.9=55, 7809/4.5=31 HA GLN 105 - HB3 ASN 108 far 0 82 0 - 9.9-10.9 HA ASP 100 - HB3 ASN 108 far 0 82 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 7808 from cnoeabs.peaks (7.47, 2.90, 37.18 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H LYS 109 + HB2 ASN 106 OK 99 99 100 99 3.0-3.2 1325/7787=68...(9) H GLY 104 - HB2 ASN 106 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 7810 from cnoeabs.peaks (0.13, 4.01, 61.43 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + HA PHE 107 OK 99 99 100 100 4.0-4.5 7880=97, 2.1/7811=92...(10) QD2 LEU 51 - HA PHE 107 far 0 63 0 - 7.2-8.5 QD2 LEU 84 - HA PHE 107 far 0 99 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 7811 from cnoeabs.peaks (0.01, 4.01, 61.43 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + HA PHE 107 OK 100 100 100 100 1.9-2.6 7868=74, 2.1/6194=58...(10) Violated in 0 structures by 0.00 A. Peak 7812 from cnoeabs.peaks (1.97, 6.75, 127.53 ppm; 5.22 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 41 + HZ PHE 107 OK 96 96 100 100 1.9-3.6 1.8/4775=99, 6759=94...(27) HG LEU 45 + HZ PHE 107 OK 90 100 90 100 4.9-6.2 2.1/4780=97, ~4797=76...(16) HG LEU 114 + HZ PHE 107 OK 82 98 90 93 5.0-6.3 7232/4781=61...(8) HB2 LYS 46 - HZ PHE 107 far 0 69 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 7813 from cnoeabs.peaks (1.84, 6.75, 127.53 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: HG LEU 41 + HZ PHE 107 OK 98 98 100 100 2.3-4.0 6764=98, 2.1/6768=97...(20) HB3 LYS 109 - HZ PHE 107 far 0 72 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7814 from cnoeabs.peaks (1.64, 6.75, 127.53 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.98: HB3 GLN 42 + HZ PHE 107 OK 90 100 90 100 4.2-6.4 3.0/4770=83...(15) HB3 LEU 41 + HZ PHE 107 OK 85 85 100 100 2.0-3.4 1.8/4773=98, 3.0/4774=90...(25) HG LEU 51 - HZ PHE 107 far 0 99 0 - 7.9-9.6 HG LEU 101 - HZ PHE 107 far 0 83 0 - 8.4-9.4 HB ILE 34 - HZ PHE 107 far 0 97 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 7815 from cnoeabs.peaks (0.89, 6.75, 127.53 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 41 + HZ PHE 107 OK 99 99 100 100 3.1-4.8 6768=99, 2.1/4774=90...(24) HB2 GLN 42 + HZ PHE 107 OK 58 72 80 100 3.6-6.1 3.0/4770=70...(18) Violated in 0 structures by 0.00 A. Peak 7816 from cnoeabs.peaks (0.64, 6.75, 127.53 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HZ PHE 107 OK 100 100 100 100 2.6-4.2 4797/2.2=96...(15) QD1 LEU 21 + HZ PHE 107 OK 21 96 25 88 5.5-6.7 6369/8394=42...(9) QD1 LEU 51 - HZ PHE 107 far 0 77 0 - 7.3-8.6 QG2 VAL 26 - HZ PHE 107 far 0 83 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7817 from cnoeabs.peaks (2.23, 6.99, 129.94 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 38 + QE PHE 107 OK 97 97 100 100 2.2-3.4 4800/2.2=89, 6719/2.2=75...(18) HG3 GLU 38 + QE PHE 107 OK 96 96 100 100 2.2-4.7 ~4800=70, 4.0/4782=66...(19) HB3 PRO 37 - QE PHE 107 poor 15 91 25 67 5.1-8.1 6680/6316=43...(5) HG2 PRO 37 - QE PHE 107 poor 14 62 55 42 5.0-6.6 6682/6316=27, 5546/4768=19 HG3 GLU 15 - QE PHE 107 far 0 80 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 7818 from cnoeabs.peaks (1.97, 6.99, 129.94 ppm; 5.13 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 45 + QE PHE 107 OK 100 100 100 100 4.1-5.2 2.1/4797=99, ~4780=71...(18) HB2 LEU 41 + QE PHE 107 OK 97 97 100 100 2.8-4.5 4773/2.2=97, 6760=96...(27) HG LEU 114 + QE PHE 107 OK 89 99 95 95 5.0-6.1 7232/4798=72, ~4779=29...(8) HB2 LYS 46 - QE PHE 107 far 0 70 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 7819 from cnoeabs.peaks (1.64, 6.99, 129.94 ppm; 5.19 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 42 + QE PHE 107 OK 100 100 100 100 2.1-5.0 3.0/4784=92, 1.8/6773=86...(25) HB3 LEU 41 + QE PHE 107 OK 86 86 100 100 2.1-4.0 4775/2.2=96, 6762=87...(26) HG LEU 101 - QE PHE 107 far 4 84 5 - 5.9-6.9 HG LEU 51 - QE PHE 107 far 0 100 0 - 6.6-7.9 HB ILE 34 - QE PHE 107 far 0 98 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 7820 from cnoeabs.peaks (0.98, 6.99, 129.94 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 101 + QE PHE 107 OK 100 100 100 100 3.1-3.8 4807/2.2=90...(16) QG1 VAL 18 - QE PHE 107 far 0 100 0 - 7.2-8.3 HB3 LEU 27 - QE PHE 107 far 0 70 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 7821 from cnoeabs.peaks (0.90, 6.99, 129.94 ppm; 4.44 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 42 + QE PHE 107 OK 93 93 100 100 2.3-3.9 4808/2.2=84, 3.0/4784=78...(23) QD2 LEU 41 + QE PHE 107 OK 93 93 100 100 4.0-5.3 6767=93, 2.1/8413=79...(25) QD1 LEU 41 + QE PHE 107 OK 59 59 100 100 2.3-3.8 2.1/6767=83, 8413=60...(30) QG2 VAL 115 - QE PHE 107 far 4 80 5 - 5.2-6.4 QD2 LEU 27 - QE PHE 107 far 0 82 0 - 6.8-7.5 QD1 LEU 27 - QE PHE 107 far 0 75 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 7822 from cnoeabs.peaks (0.74, 6.99, 129.94 ppm; 4.44 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 111 + QE PHE 107 OK 99 99 100 100 1.9-2.8 2.1/7890=86, 7894/2.2=79...(27) HG LEU 111 + QE PHE 107 OK 95 95 100 100 4.2-4.7 2.1/7890=86, 3.0/4793=73...(21) QD1 LEU 114 + QE PHE 107 OK 83 91 100 91 3.5-4.6 7875/7856=63...(11) QD1 LEU 84 - QE PHE 107 far 0 98 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 7823 from cnoeabs.peaks (0.63, 6.99, 129.94 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 45 + QE PHE 107 OK 96 96 100 100 1.9-3.9 6849=97, 4780/2.2=92...(17) QD1 LEU 21 - QE PHE 107 far 0 82 0 - 5.6-6.7 QD1 LEU 51 - QE PHE 107 far 0 95 0 - 5.8-6.9 QG2 VAL 26 - QE PHE 107 far 0 98 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 7824 from cnoeabs.peaks (0.13, 6.99, 129.94 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 110 + QE PHE 107 OK 98 98 100 100 2.7-3.4 7856=98, 4811/2.2=91...(19) QD2 LEU 51 - QE PHE 107 far 3 62 5 - 5.3-6.8 QD2 LEU 84 - QE PHE 107 far 0 98 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 7825 from cnoeabs.peaks (3.21, 6.99, 129.94 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 42 + QE PHE 107 OK 99 99 100 100 2.0-3.0 6771=99, 4770/2.2=86...(29) HB3 TRP 20 - QE PHE 107 far 0 88 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 7826 from cnoeabs.peaks (3.77, 6.99, 129.94 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 38 + QE PHE 107 OK 95 95 100 100 2.0-3.0 6721=96, 6722/2.2=79...(23) HB3 SER 13 - QE PHE 107 poor 20 99 20 - 5.5-8.7 Violated in 0 structures by 0.00 A. Peak 7827 from cnoeabs.peaks (0.97, 7.19, 131.83 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 101 + QD PHE 107 OK 92 92 100 100 2.7-3.3 4794/2.2=99, 8152=93...(17) QG1 VAL 18 - QD PHE 107 far 0 93 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 7828 from cnoeabs.peaks (0.90, 7.19, 131.83 ppm; 5.42 A): 1 out of 6 assignments used, quality = 0.84: HB2 GLN 42 + QD PHE 107 OK 84 84 100 100 2.2-3.7 3.0/4813=88, 6774=84...(20) QD2 LEU 41 - QD PHE 107 far 15 97 15 - 5.7-7.0 QG2 VAL 115 - QD PHE 107 far 0 67 0 - 6.5-7.3 HG13 ILE 80 - QD PHE 107 far 0 59 0 - 8.3-11.2 QD2 LEU 27 - QD PHE 107 far 0 69 0 - 8.5-9.3 QD1 LEU 27 - QD PHE 107 far 0 62 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7829 from cnoeabs.peaks (0.14, 7.19, 131.83 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 110 + QD PHE 107 OK 98 98 100 100 3.2-3.8 2.1/4812=100...(18) QD2 LEU 51 - QD PHE 107 far 5 93 5 - 6.2-7.6 QD2 LEU 84 - QD PHE 107 far 0 98 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 7833 from cnoeabs.peaks (6.95, 1.55, 24.99 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.98: HD22 ASN 106 + HG3 LYS 109 OK 92 97 95 100 4.3-6.0 7800=97, 1.7/7796=81...(10) HD22 ASN 108 + HG3 LYS 109 OK 74 76 100 97 2.2-4.3 7832/1.8=62, ~7831=52...(7) H LEU 101 - HG3 LYS 109 far 0 83 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 7834 from cnoeabs.peaks (6.94, 1.76, 28.93 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: HD22 ASN 106 + HD2 LYS 109 OK 100 100 100 100 3.1-4.5 7799=98, 7801/3.0=66...(12) HD22 ASN 106 + HD3 LYS 109 OK 25 100 25 100 4.8-6.3 7799/1.8=87, 7801/3.0=66...(11) Violated in 0 structures by 0.00 A. Peak 7835 from cnoeabs.peaks (7.81, 1.76, 28.93 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.99: HD21 ASN 106 + HD2 LYS 109 OK 95 100 95 100 2.6-5.5 1.7/7799=83, 7796/3.0=53...(14) HD21 ASN 106 + HD3 LYS 109 OK 75 100 75 100 4.3-6.6 ~7799=61, 7796/3.0=53...(15) HD21 ASN 99 - HD3 LYS 109 far 0 88 0 - 6.9-11.7 HD21 ASN 99 - HD2 LYS 109 far 0 89 0 - 7.3-11.3 Violated in 4 structures by 0.05 A. Peak 7836 from cnoeabs.peaks (9.20, 1.76, 28.93 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: H ASP 97 + HD3 LYS 109 OK 98 100 100 98 2.5-4.8 8384/3.0=74, 3.6/8454=44...(8) H ASP 97 + HD2 LYS 109 OK 98 100 100 98 3.4-4.5 8384/3.0=74, 7643/1.8=37...(8) H ALA 98 - HD3 LYS 109 far 0 100 0 - 7.0-9.3 H ALA 98 - HD2 LYS 109 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 7837 from cnoeabs.peaks (8.42, 4.05, 58.55 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.30: H GLN 16 + HA GLN 16 OK 30 30 100 100 2.8-2.9 3.0=100 H THR 95 - HA LYS 109 far 0 68 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 7839 from cnoeabs.peaks (2.90, 1.94, 32.56 ppm; 4.06 A): 2 out of 3 assignments used, quality = 0.98: HB2 ASN 106 + HB2 LYS 109 OK 94 100 95 99 4.5-5.0 7787/1.8=67, 7789/2.9=55...(10) HB3 PHE 96 + HB2 LYS 109 OK 67 68 100 98 1.9-2.0 1.8/7846=61, 3.0/8453=44...(11) HB2 ASP 100 - HB2 LYS 109 far 0 97 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 7840 from cnoeabs.peaks (2.91, 1.86, 32.56 ppm; 4.06 A): 3 out of 3 assignments used, quality = 1.00: HB2 ASN 106 + HB3 LYS 109 OK 95 96 100 99 3.2-4.0 7787=75, 1.8/7790=57...(11) HB3 PHE 96 + HB3 LYS 109 OK 89 90 100 98 2.3-3.2 1.8/7847=51, ~7846=46...(11) HB2 ASP 100 + HB3 LYS 109 OK 51 83 100 62 3.6-4.2 6743/8449=27...(6) Violated in 0 structures by 0.00 A. Peak 7841 from cnoeabs.peaks (2.74, 1.86, 32.56 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.87: HB3 ASN 106 + HB3 LYS 109 OK 87 87 100 100 4.2-4.8 1.8/7787=91, 7790=81...(10) HB3 ASN 108 - HB3 LYS 109 far 0 93 0 - 6.4-6.8 HB3 ASN 99 - HB3 LYS 109 far 0 89 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7842 from cnoeabs.peaks (2.90, 1.55, 24.99 ppm; 4.13 A): 3 out of 3 assignments used, quality = 1.00: HB2 ASN 106 + HG3 LYS 109 OK 100 100 100 100 2.0-3.6 7789=86, 7787/2.9=56...(13) HB3 PHE 96 + HG3 LYS 109 OK 66 68 100 97 4.3-4.9 ~7846=36, 7639/1.8=34...(14) HB2 ASP 100 + HG3 LYS 109 OK 43 97 80 55 3.6-5.7 7838/1327=18...(7) Violated in 0 structures by 0.00 A. Peak 7843 from cnoeabs.peaks (2.75, 1.55, 24.99 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.89: HB3 ASN 108 + HG3 LYS 109 OK 70 73 100 96 4.9-5.7 4.6/1327=63, ~7498=44...(6) HB3 ASN 106 + HG3 LYS 109 OK 63 63 100 100 3.3-5.2 1.8/7789=89, 3.5/7800=61...(15) HB3 ASN 99 - HG3 LYS 109 far 0 65 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7844 from cnoeabs.peaks (2.91, 1.76, 28.93 ppm; 3.77 A): 5 out of 6 assignments used, quality = 1.00: HB2 ASN 106 + HD2 LYS 109 OK 94 96 100 99 2.2-3.3 7789/3.0=46, 3.5/7799=44...(13) HB2 ASN 106 + HD3 LYS 109 OK 93 95 100 98 3.6-4.2 7789/3.0=46, 7788=37...(14) HB3 PHE 96 + HD3 LYS 109 OK 87 90 100 96 3.2-3.8 3.0/8454=33, 7639/3.0=32...(16) HB2 ASP 100 + HD2 LYS 109 OK 39 83 100 47 2.8-4.6 7686/7849=11...(7) HB2 ASP 100 + HD3 LYS 109 OK 30 82 85 43 3.5-5.6 7686/7849=11...(6) HB3 PHE 96 - HD2 LYS 109 far 5 90 5 - 2.8-5.2 Violated in 0 structures by 0.00 A. Peak 7845 from cnoeabs.peaks (2.73, 1.76, 28.93 ppm; 4.32 A): 2 out of 6 assignments used, quality = 1.00: HB3 ASN 106 + HD2 LYS 109 OK 94 95 100 100 2.5-3.9 3.5/7799=58, 7791=47...(13) HB3 ASN 106 + HD3 LYS 109 OK 93 94 100 99 4.0-5.1 7791=47, 7790/3.9=45...(13) HB3 ASN 108 - HD2 LYS 109 far 0 98 0 - 6.9-7.7 HB3 ASN 108 - HD3 LYS 109 far 0 98 0 - 7.5-8.1 HB3 ASN 99 - HD2 LYS 109 far 0 96 0 - 8.4-10.0 HB3 ASN 99 - HD3 LYS 109 far 0 95 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 7846 from cnoeabs.peaks (3.52, 1.94, 32.56 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 96 + HB2 LYS 109 OK 97 98 100 99 2.2-3.3 7847/1.8=68, 3.0/8453=57...(10) HA LEU 84 - HB2 LYS 109 far 0 73 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 7847 from cnoeabs.peaks (3.53, 1.86, 32.56 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.90: HB2 PHE 96 + HB3 LYS 109 OK 90 90 100 100 2.1-2.8 7846/1.8=87, 3.0/8452=64...(10) Violated in 0 structures by 0.00 A. Peak 7848 from cnoeabs.peaks (3.51, 1.77, 28.93 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: HB2 PHE 96 + HD3 LYS 109 OK 100 100 100 100 2.5-4.2 7846/3.9=53, 3.0/8454=50...(14) HB2 PHE 96 + HD2 LYS 109 OK 100 100 100 100 2.7-4.2 7846/3.9=53, ~7639=45...(15) Violated in 0 structures by 0.00 A. Peak 7849 from cnoeabs.peaks (7.26, 1.76, 28.93 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 96 + HD2 LYS 109 OK 94 97 100 98 4.5-5.8 ~7639=45, 2.4/7848=40...(11) QD PHE 96 + HD3 LYS 109 OK 94 96 100 98 4.2-5.6 3.7/8454=48, ~7639=45...(10) QE PHE 96 - HD3 LYS 109 far 0 90 0 - 6.3-7.7 QE PHE 96 - HD2 LYS 109 far 0 90 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 7851 from cnoeabs.peaks (7.10, 2.98, 64.26 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.87: HZ PHE 96 + HA VAL 110 OK 87 87 100 100 3.5-4.4 2.2/4717=77, 7857/3.2=75...(12) QD PHE 83 - HA VAL 110 poor 18 90 20 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 7852 from cnoeabs.peaks (7.26, 2.98, 64.26 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + HA VAL 110 OK 96 97 100 100 2.7-3.7 4818=69, 2.2/4717=45...(19) QE PHE 96 + HA VAL 110 OK 90 90 100 99 2.7-3.8 2.2/4818=49, 4717=49...(17) Violated in 0 structures by 0.00 A. Peak 7854 from cnoeabs.peaks (6.98, 1.39, 29.93 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 107 + HB VAL 110 OK 99 99 100 100 2.9-3.7 4798/2.1=97, 4799/2.1=91...(14) H LEU 101 - HB VAL 110 far 0 97 0 - 6.2-6.8 HD22 ASN 108 - HB VAL 110 far 0 99 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7855 from cnoeabs.peaks (7.19, 1.39, 29.93 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + HB VAL 110 OK 100 100 100 100 2.7-3.4 4812/2.1=90, 4811/2.1=89...(14) Violated in 0 structures by 0.00 A. Peak 7856 from cnoeabs.peaks (6.98, 0.14, 19.30 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 107 + QG1 VAL 110 OK 99 99 100 100 2.7-3.4 4798=95, 2.2/7858=61...(19) H LEU 101 - QG1 VAL 110 far 0 97 0 - 4.8-5.6 HD22 ASN 108 - QG1 VAL 110 far 0 99 0 - 8.2-8.8 HD22 ASN 12 - QG1 VAL 110 far 0 76 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 7857 from cnoeabs.peaks (7.10, 0.14, 19.30 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.87: HZ PHE 96 + QG1 VAL 110 OK 87 87 100 100 2.3-3.2 7860/2.1=50...(16) QD PHE 83 - QG1 VAL 110 poor 7 90 35 21 4.2-6.2 6942/7876=11, 7392/7404=9 QD PHE 40 - QG1 VAL 110 far 0 78 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 7858 from cnoeabs.peaks (7.20, 0.14, 19.30 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 107 + QG1 VAL 110 OK 95 95 100 100 3.2-3.8 4811=90, 2.2/7856=72...(18) QD TYR 102 - QG1 VAL 110 far 0 78 0 - 7.2-8.1 QE PHE 40 - QG1 VAL 110 far 0 85 0 - 8.9-9.9 Violated in 2 structures by 0.01 A. Peak 7859 from cnoeabs.peaks (6.97, 0.01, 19.30 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H LEU 101 + QG2 VAL 110 OK 100 100 100 100 3.4-3.7 7698=100, 3.0/7700=69...(13) QE PHE 107 + QG2 VAL 110 OK 96 96 100 100 3.5-4.4 4799=95, 7856/2.1=86...(15) HD22 ASN 108 - QG2 VAL 110 far 0 100 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 7860 from cnoeabs.peaks (7.09, 0.01, 19.30 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.95: HZ PHE 96 + QG2 VAL 110 OK 95 95 100 100 3.1-4.3 2.2/4727=91, 4734=88...(16) QD PHE 83 - QG2 VAL 110 far 8 81 10 - 5.2-7.2 QD PHE 40 - QG2 VAL 110 far 0 65 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 7861 from cnoeabs.peaks (7.20, 0.01, 19.30 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + QG2 VAL 110 OK 99 99 100 100 2.6-3.5 4812=99, 7858/2.1=78...(15) QD TYR 102 - QG2 VAL 110 far 0 65 0 - 7.0-7.4 HE ARG 81 - QG2 VAL 110 far 0 93 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 7862 from cnoeabs.peaks (7.27, 0.01, 19.30 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + QG2 VAL 110 OK 99 99 100 100 2.6-3.1 4715=98, 2.2/4727=67...(20) QE PHE 96 + QG2 VAL 110 OK 81 81 100 100 2.4-3.4 2.2/4715=71, 4727=71...(21) Violated in 0 structures by 0.00 A. Peak 7863 from cnoeabs.peaks (7.46, 0.01, 19.30 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: H LYS 109 + QG2 VAL 110 OK 97 97 100 100 3.4-4.1 8451=96, 1512/1336=85...(9) H GLY 104 + QG2 VAL 110 OK 63 98 85 75 5.0-5.8 8568/7700=64, 7724/7709=32 Violated in 0 structures by 0.00 A. Peak 7865 from cnoeabs.peaks (7.58, 0.14, 19.30 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: H SER 113 + QG1 VAL 110 OK 99 99 100 100 4.3-4.9 1760/3.2=75...(12) H CYS 52 - QG1 VAL 110 far 0 93 0 - 7.7-8.6 Violated in 1 structures by 0.00 A. Peak 7866 from cnoeabs.peaks (7.99, 0.14, 19.30 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.92: H LEU 114 + QG1 VAL 110 OK 92 92 100 100 4.1-5.0 1358/7875=70...(11) H THR 17 - QG1 VAL 110 far 0 99 0 - 8.9-9.8 Violated in 9 structures by 0.08 A. Peak 7867 from cnoeabs.peaks (4.49, 0.01, 19.30 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 101 + QG2 VAL 110 OK 99 99 100 100 2.1-3.1 7700=99, 4673/7709=72...(12) Violated in 0 structures by 0.00 A. Peak 7868 from cnoeabs.peaks (4.01, 0.01, 19.30 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 107 + QG2 VAL 110 OK 100 100 100 100 1.9-2.6 7811=100, 6194/2.1=70...(10) HA ARG 81 - QG2 VAL 110 far 0 92 0 - 7.8-9.2 HA ALA 14 - QG2 VAL 110 far 0 93 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 7869 from cnoeabs.peaks (2.08, 0.01, 19.30 ppm; 5.07 A): 1 out of 5 assignments used, quality = 0.71: HB2 LEU 101 + QG2 VAL 110 OK 71 71 100 100 1.8-1.9 3.1/7709=91, 3.0/7700=87...(16) HB3 GLU 38 - QG2 VAL 110 far 0 92 0 - 6.9-9.0 HB2 GLN 105 - QG2 VAL 110 far 0 100 0 - 7.2-8.0 HB2 LEU 114 - QG2 VAL 110 far 0 99 0 - 7.3-8.0 HB3 ARG 81 - QG2 VAL 110 far 0 76 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 7870 from cnoeabs.peaks (2.89, 0.01, 19.30 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASP 100 + QG2 VAL 110 OK 98 100 100 98 3.4-4.4 6743=76, 1.8/8150=57...(6) HB2 ASN 106 + QG2 VAL 110 OK 80 99 95 85 4.3-5.4 7808/8451=46...(4) Violated in 0 structures by 0.00 A. Peak 7871 from cnoeabs.peaks (3.11, 0.01, 19.30 ppm; 4.69 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 107 + QG2 VAL 110 OK 100 100 100 100 3.8-4.5 2.4/4812=90, 3.0/7811=83...(12) HB3 ASP 100 + QG2 VAL 110 OK 99 100 100 99 3.0-4.9 1.8/6743=75, 8150=71...(7) HD3 ARG 81 - QG2 VAL 110 far 0 89 0 - 8.7-12.9 HB3 CYS 76 - QG2 VAL 110 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 7872 from cnoeabs.peaks (0.99, 0.01, 19.30 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 101 + QG2 VAL 110 OK 100 100 100 100 2.1-3.2 7709=99, 7708/2.1=81...(17) QG2 THR 95 - QG2 VAL 110 far 0 96 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 7873 from cnoeabs.peaks (0.99, 0.14, 19.30 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 101 + QG1 VAL 110 OK 99 99 100 100 2.1-3.2 7708=98, 7709/2.1=60...(23) QG2 THR 95 - QG1 VAL 110 far 0 89 0 - 6.7-8.1 QG1 VAL 18 - QG1 VAL 110 far 0 99 0 - 8.7-9.3 QD1 LEU 58 - QG1 VAL 110 far 0 97 0 - 8.7-10.0 HB3 LEU 27 - QG1 VAL 110 far 0 92 0 - 8.9-9.6 Violated in 2 structures by 0.00 A. Peak 7874 from cnoeabs.peaks (0.85, 0.14, 19.30 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 114 + QG1 VAL 110 OK 100 100 100 100 2.3-3.1 2.1/7875=88, 2.1/7232=50...(12) HG13 ILE 80 - QG1 VAL 110 far 0 81 0 - 4.9-7.3 QD1 LEU 93 - QG1 VAL 110 far 0 85 0 - 6.4-7.7 QD2 LEU 55 - QG1 VAL 110 far 0 100 0 - 7.8-8.9 QG1 VAL 115 - QG1 VAL 110 far 0 87 0 - 7.8-8.5 HB2 ASN 118 - QG1 VAL 110 far 0 68 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 7875 from cnoeabs.peaks (0.72, 0.14, 19.30 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.92: QD1 LEU 114 + QG1 VAL 110 OK 92 100 100 92 2.6-3.3 2.1/7874=45, 7947=36...(14) QD2 LEU 54 - QG1 VAL 110 far 0 89 0 - 4.9-5.9 QD2 LEU 111 - QG1 VAL 110 far 0 98 0 - 4.9-6.0 QD1 LEU 84 - QG1 VAL 110 far 0 73 0 - 5.6-6.6 HG LEU 111 - QG1 VAL 110 far 0 65 0 - 6.0-7.0 QD1 LEU 91 - QG1 VAL 110 far 0 83 0 - 8.1-9.3 QG1 VAL 66 - QG1 VAL 110 far 0 63 0 - 9.6-11.8 Violated in 5 structures by 0.02 A. Peak 7876 from cnoeabs.peaks (0.62, 0.14, 19.30 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 51 + QG1 VAL 110 OK 85 100 100 85 2.7-3.9 4732/7857=30, 3107=29...(9) QD1 LEU 45 + QG1 VAL 110 OK 62 71 100 88 1.7-4.0 4797/7856=39...(9) QG2 VAL 26 - QG1 VAL 110 far 0 100 0 - 7.8-8.5 QG1 VAL 26 - QG1 VAL 110 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 7877 from cnoeabs.peaks (1.97, 0.14, 19.30 ppm; 3.87 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 114 + QG1 VAL 110 OK 99 99 100 100 3.0-3.8 2.1/7875=85, 2.1/7874=67...(13) HG LEU 45 + QG1 VAL 110 OK 80 100 95 84 3.6-4.8 2.1/7876=33, 6841=32...(8) HB2 LEU 41 - QG1 VAL 110 far 10 97 10 - 4.5-5.7 HB2 LYS 46 - QG1 VAL 110 far 0 71 0 - 6.0-8.3 HB2 GLU 94 - QG1 VAL 110 far 0 71 0 - 8.6-10.3 HB2 LEU 55 - QG1 VAL 110 far 0 63 0 - 8.6-9.8 HB3 GLN 103 - QG1 VAL 110 far 0 97 0 - 9.0-9.9 HB3 GLU 94 - QG1 VAL 110 far 0 85 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 7878 from cnoeabs.peaks (2.09, 0.14, 19.30 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.99: HB2 LEU 101 + QG1 VAL 110 OK 97 97 100 100 2.1-3.1 3.1/7873=86, 7732/2.1=64...(19) HB2 LEU 114 + QG1 VAL 110 OK 64 99 65 100 5.0-5.9 3.1/7875=87, 3.1/7874=74...(7) HB3 GLU 38 - QG1 VAL 110 far 0 57 0 - 7.3-8.9 HG LEU 21 - QG1 VAL 110 far 0 99 0 - 7.6-8.5 HB2 GLN 105 - QG1 VAL 110 far 0 95 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 7879 from cnoeabs.peaks (3.62, 0.14, 19.30 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 111 + QG1 VAL 110 OK 99 99 100 100 3.7-4.1 7916=99, 2.9/5878=67...(17) HA LYS 46 - QG1 VAL 110 far 0 78 0 - 5.1-6.4 HA LEU 41 - QG1 VAL 110 far 0 63 0 - 6.0-6.8 HA ILE 80 - QG1 VAL 110 far 0 81 0 - 6.2-6.6 HA2 GLY 39 - QG1 VAL 110 far 0 97 0 - 7.4-9.8 HA VAL 115 - QG1 VAL 110 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 7880 from cnoeabs.peaks (4.00, 0.14, 19.30 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: HA PHE 107 + QG1 VAL 110 OK 98 98 100 100 4.0-4.5 7810=94, 7811/2.1=90...(10) HA ALA 14 - QG1 VAL 110 far 0 73 0 - 7.2-7.9 HA ARG 81 - QG1 VAL 110 far 0 100 0 - 8.3-9.0 HA LEU 117 - QG1 VAL 110 far 0 97 0 - 9.0-10.3 Violated in 1 structures by 0.00 A. Peak 7881 from cnoeabs.peaks (4.14, 0.14, 19.30 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.96: HB2 SER 113 + QG1 VAL 110 OK 92 92 100 100 3.2-3.8 6214/3.2=64...(15) HA ALA 98 + QG1 VAL 110 OK 51 100 55 93 5.3-6.3 1729/7699=50, 7670=35...(9) HA ASN 108 - QG1 VAL 110 far 0 100 0 - 6.4-6.7 HA PHE 83 - QG1 VAL 110 far 0 97 0 - 8.2-9.3 HA PRO 37 - QG1 VAL 110 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 7882 from cnoeabs.peaks (4.48, 0.14, 19.30 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.95: HA LEU 101 + QG1 VAL 110 OK 95 95 100 100 3.6-4.8 7867/2.1=93...(11) Violated in 0 structures by 0.00 A. Peak 7883 from cnoeabs.peaks (3.52, 2.98, 64.26 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 96 + HA VAL 110 OK 100 100 100 100 4.3-4.9 2.4/4818=70, 7638/3.2=64...(10) HB2 PHE 83 - HA VAL 110 far 0 100 0 - 7.5-8.8 HA LEU 84 - HA VAL 110 far 0 90 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 7885 from cnoeabs.peaks (6.78, 1.39, 40.93 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.96: H VAL 110 + HB2 LEU 111 OK 94 95 100 100 4.9-5.4 7884/1.8=86...(6) HZ PHE 107 + HB2 LEU 111 OK 31 78 40 100 3.8-6.3 4777/1.8=74, ~4793=72...(14) HE21 GLN 42 - HB2 LEU 111 far 0 96 0 - 9.0-12.8 Violated in 5 structures by 0.01 A. Peak 7886 from cnoeabs.peaks (6.98, 1.39, 40.93 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + HB2 LEU 111 OK 100 100 100 100 2.4-5.2 4793/1.8=99, 7890/3.1=86...(21) HD22 ASN 108 - HB2 LEU 111 far 0 96 0 - 6.4-8.8 HD22 ASN 12 - HB2 LEU 111 far 0 63 0 - 6.7-11.7 Violated in 1 structures by 0.00 A. Peak 7887 from cnoeabs.peaks (6.78, 1.21, 40.93 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.99: H VAL 110 + HB3 LEU 111 OK 94 95 100 100 4.4-4.6 7884=94, 1513/1340=78...(7) HZ PHE 107 + HB3 LEU 111 OK 78 78 100 100 4.0-5.5 2.2/4793=90, 3.8/4806=68...(16) HD22 ASN 99 - HB2 LEU 77 far 0 47 0 - 6.1-8.6 QE TYR 67 - HB2 LEU 77 far 0 49 0 - 7.5-8.7 HE21 GLN 42 - HB3 LEU 111 far 0 96 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 7888 from cnoeabs.peaks (6.99, 1.21, 40.93 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 107 + HB3 LEU 111 OK 99 99 100 100 2.4-4.0 4793=99, 2.2/4806=90...(20) HD22 ASN 108 - HB3 LEU 111 far 0 78 0 - 6.8-8.1 H LEU 101 - HB2 LEU 77 far 0 32 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 7889 from cnoeabs.peaks (7.19, 0.80, 24.39 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 107 + QD1 LEU 111 OK 95 100 95 100 3.5-5.1 4809=90, 2.2/7890=76...(22) QE PHE 40 - QD1 LEU 111 far 0 60 0 - 7.7-8.9 Violated in 3 structures by 0.11 A. Peak 7890 from cnoeabs.peaks (6.98, 0.80, 24.39 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 107 + QD1 LEU 111 OK 99 99 100 100 1.9-4.0 2.2/4809=67, 4796/2.1=57...(27) HD22 ASN 12 - QD1 LEU 111 far 0 76 0 - 5.1-9.2 HD22 ASN 108 - QD1 LEU 111 far 0 99 0 - 8.3-9.6 H LEU 101 - QD1 LEU 111 far 0 97 0 - 9.3-11.0 Violated in 1 structures by 0.01 A. Peak 7891 from cnoeabs.peaks (6.76, 0.80, 24.39 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.98: HZ PHE 107 + QD1 LEU 111 OK 98 98 100 100 2.1-4.3 2.2/7890=85, 7894/2.1=81...(19) H VAL 110 - QD1 LEU 111 far 7 68 10 - 5.3-6.2 HE21 GLN 42 - QD1 LEU 111 far 0 100 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 7892 from cnoeabs.peaks (7.20, 0.73, 24.77 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 107 + QD2 LEU 111 OK 99 99 100 100 2.6-3.6 4809/2.1=85, 4806/3.1=64...(17) QD PHE 107 - HG LEU 111 far 0 72 0 - 5.1-5.9 QE PHE 40 - QD2 LEU 111 far 0 73 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 7893 from cnoeabs.peaks (6.98, 0.73, 24.77 ppm; 3.65 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 107 + QD2 LEU 111 OK 100 100 100 100 1.9-2.8 4796=69, 7890/2.1=64...(26) QE PHE 107 + HG LEU 111 OK 53 76 70 100 4.2-4.7 7890/2.1=63, 4796/2.1=54...(21) HD22 ASN 12 - QD2 LEU 111 poor 13 63 20 - 3.4-7.5 HD22 ASN 12 - HG LEU 111 far 0 40 0 - 6.2-10.6 HD22 ASN 108 - QD2 LEU 111 far 0 96 0 - 6.9-8.3 HD22 ASN 108 - HG LEU 111 far 0 68 0 - 8.2-10.6 H LEU 101 - QD2 LEU 111 far 0 92 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 7894 from cnoeabs.peaks (6.76, 0.73, 24.77 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.98: HZ PHE 107 + QD2 LEU 111 OK 98 98 100 100 3.1-4.6 7891/2.1=65, 2.2/4796=60...(18) HZ PHE 107 - HG LEU 111 far 4 72 5 - 5.0-6.3 H VAL 110 - QD2 LEU 111 far 0 68 0 - 5.5-6.1 H VAL 110 - HG LEU 111 far 0 44 0 - 6.8-7.2 HE21 GLN 42 - QD2 LEU 111 far 0 100 0 - 8.2-10.6 H VAL 110 - QD2 LEU 93 far 0 45 0 - 10.0-10.7 Violated in 15 structures by 0.20 A. Peak 7895 from cnoeabs.peaks (8.85, 0.80, 24.39 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: H ALA 14 + QD1 LEU 111 OK 99 99 100 100 2.7-4.1 2.9/7911=82, 3.0/7902=81...(15) H ASN 108 - QD1 LEU 111 far 0 95 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 7896 from cnoeabs.peaks (8.84, 0.73, 24.77 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: H ALA 14 + QD2 LEU 111 OK 99 99 100 100 2.0-3.2 7895/2.1=58, ~7911=47...(20) H ALA 14 + HG LEU 111 OK 73 73 100 100 3.6-4.7 7895/2.1=57, ~7911=46...(17) H ASN 108 - QD2 LEU 111 far 10 100 10 - 5.1-5.8 H ASN 108 - HG LEU 111 far 0 76 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 7897 from cnoeabs.peaks (6.77, 3.61, 57.62 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.98: HZ PHE 107 + HA LEU 111 OK 89 89 100 100 3.8-4.7 4777/3.0=74...(12) H VAL 110 + HA LEU 111 OK 87 87 100 100 5.0-5.3 1513/2.9=82, 4.0/7916=71...(6) HE21 GLN 42 - HA LEU 111 far 0 99 0 - 8.0-11.5 HH2 TRP 20 - HA LEU 111 far 0 78 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 7898 from cnoeabs.peaks (8.00, 0.80, 24.39 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.87: H THR 17 + QD1 LEU 111 OK 69 100 70 98 4.1-5.3 821/8166=60, 820/8160=59...(6) H LEU 114 + QD1 LEU 111 OK 58 71 100 82 3.8-4.9 1765/5019=43...(5) H THR 116 - QD1 LEU 111 far 0 81 0 - 5.4-7.4 H THR 19 - QD1 LEU 111 far 0 81 0 - 7.6-8.4 Violated in 9 structures by 0.09 A. Peak 7899 from cnoeabs.peaks (3.87, 1.39, 40.93 ppm; 4.66 A): 3 out of 4 assignments used, quality = 0.96: HB2 SER 13 + HB2 LEU 111 OK 74 100 75 98 3.5-6.0 7901/3.1=70, ~6290=52...(8) HB3 SER 112 + HB2 LEU 111 OK 62 87 90 80 4.0-7.2 3.9/567=71, 7922/7914=18...(4) HB2 SER 112 + HB2 LEU 111 OK 59 83 90 80 4.3-6.4 3.9/567=71, 7922/7914=18...(4) HA GLU 15 - HB2 LEU 111 far 0 76 0 - 9.1-11.1 Violated in 1 structures by 0.00 A. Peak 7900 from cnoeabs.peaks (3.76, 0.80, 24.39 ppm; 3.96 A): 2 out of 2 assignments used, quality = 0.97: HA GLU 38 + QD1 LEU 111 OK 90 100 90 100 2.9-5.3 6709/2.1=55...(15) HB3 SER 13 + QD1 LEU 111 OK 69 100 70 99 2.1-6.0 1.8/7901=69, 6290/2.1=69...(8) Violated in 0 structures by 0.00 A. Peak 7901 from cnoeabs.peaks (3.87, 0.80, 24.39 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.98: HB2 SER 13 + QD1 LEU 111 OK 98 100 100 98 2.3-5.1 6292=54, ~6290=53...(9) HB2 SER 112 - QD1 LEU 111 far 4 83 5 - 4.9-7.0 HB3 SER 112 - QD1 LEU 111 far 0 87 0 - 5.1-6.8 HA GLU 15 - QD1 LEU 111 far 0 76 0 - 5.8-6.7 HA3 GLY 104 - QD1 LEU 111 far 0 89 0 - 9.1-11.5 Violated in 6 structures by 0.15 A. Peak 7902 from cnoeabs.peaks (4.03, 0.80, 24.39 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 14 + QD1 LEU 111 OK 98 99 100 99 1.9-2.8 2.1/7911=66, 3.0/7895=37...(18) HA PHE 107 - QD1 LEU 111 far 0 81 0 - 5.4-7.1 HD3 PRO 37 - QD1 LEU 111 far 0 90 0 - 6.2-7.9 HA LYS 109 - QD1 LEU 111 far 0 71 0 - 6.8-7.4 HA GLN 16 - QD1 LEU 111 far 0 100 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 7903 from cnoeabs.peaks (4.14, 0.80, 24.39 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: HA ASN 108 - QD1 LEU 111 far 5 100 5 - 4.6-5.6 HB2 SER 113 - QD1 LEU 111 far 0 97 0 - 5.8-6.3 HA PRO 37 - QD1 LEU 111 far 0 100 0 - 6.2-7.9 Violated in 20 structures by 0.97 A. Peak 7904 from cnoeabs.peaks (3.75, 0.73, 24.77 ppm; 3.91 A): 4 out of 7 assignments used, quality = 1.00: HA GLU 38 + QD2 LEU 111 OK 99 100 100 99 3.2-4.3 6709=48, 7900/2.1=39...(14) HB3 SER 13 + QD2 LEU 111 OK 91 98 95 97 1.9-4.9 6290/2.1=66, ~7901=44...(10) HA CYS 87 + QD2 LEU 93 OK 76 77 100 99 3.1-3.8 7535=47, 4.6/8167=43...(21) HB3 SER 13 + HG LEU 111 OK 65 72 95 96 2.5-5.2 6290=48, ~7901=43...(10) HA GLU 38 - HG LEU 111 far 0 75 0 - 5.7-7.1 HB3 SER 90 - QD2 LEU 93 far 0 53 0 - 7.0-7.3 HA LEU 54 - QD2 LEU 93 far 0 74 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7905 from cnoeabs.peaks (3.87, 0.73, 24.77 ppm; 4.05 A): 2 out of 12 assignments used, quality = 0.99: HB2 SER 13 + QD2 LEU 111 OK 96 100 100 96 2.1-4.4 7901/2.1=67, ~6290=49...(9) HB2 SER 13 + HG LEU 111 OK 72 76 100 95 2.0-4.1 7901/2.1=67, 1.8/6290=41...(9) HB2 SER 112 - HG LEU 111 far 3 56 5 - 4.7-6.5 HB3 SER 112 - HG LEU 111 far 0 59 0 - 5.0-6.5 HB2 SER 112 - QD2 LEU 111 far 0 83 0 - 5.4-6.6 HB3 SER 112 - QD2 LEU 111 far 0 87 0 - 5.6-6.5 HB THR 95 - QD2 LEU 93 far 0 62 0 - 5.6-6.7 HA GLU 15 - QD2 LEU 111 far 0 76 0 - 6.3-7.3 HB3 SER 112 - QD2 LEU 93 far 0 61 0 - 7.6-8.7 HB2 SER 112 - QD2 LEU 93 far 0 57 0 - 7.7-9.0 HA GLU 15 - HG LEU 111 far 0 50 0 - 7.9-9.2 HA3 GLY 104 - QD2 LEU 111 far 0 89 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 7906 from cnoeabs.peaks (4.04, 0.73, 24.77 ppm; 3.53 A): 3 out of 13 assignments used, quality = 0.96: HA ALA 14 + QD2 LEU 111 OK 88 90 100 97 3.0-4.1 ~7911=40, 6298/2.1=32...(20) HA ALA 14 + HG LEU 111 OK 48 63 80 96 3.1-4.9 ~7911=39, 6298=35...(16) HA SER 112 + HG LEU 111 OK 30 54 60 93 3.4-5.1 ~570=25, ~5884=21...(18) HA SER 112 - QD2 LEU 111 far 0 81 0 - 4.8-5.8 HD3 PRO 37 - QD2 LEU 111 far 0 99 0 - 5.8-6.7 HA LEU 55 - QD2 LEU 93 far 0 59 0 - 6.3-7.6 HA LYS 109 - QD2 LEU 111 far 0 92 0 - 6.4-7.1 HA LYS 109 - HG LEU 111 far 0 64 0 - 7.2-8.2 HA SER 112 - QD2 LEU 93 far 0 55 0 - 7.5-8.5 HA GLN 16 - QD2 LEU 111 far 0 100 0 - 8.0-9.1 HD3 PRO 37 - HG LEU 111 far 0 74 0 - 8.6-9.9 HA GLN 16 - HG LEU 111 far 0 75 0 - 8.8-10.3 HA LYS 109 - QD2 LEU 93 far 0 66 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 7907 from cnoeabs.peaks (4.15, 0.73, 24.77 ppm; 4.40 A): 1 out of 10 assignments used, quality = 0.98: HA ASN 108 + QD2 LEU 111 OK 98 100 100 99 3.1-3.9 6199/3.1=77, 6201/3.1=76...(6) HA ASN 108 - HG LEU 111 poor 19 75 25 - 4.5-6.0 HB2 SER 113 - QD2 LEU 93 far 0 76 0 - 5.9-6.8 HA PRO 37 - QD2 LEU 111 far 0 100 0 - 6.5-8.0 HA PHE 83 - QD2 LEU 93 far 0 77 0 - 6.6-7.3 HB2 SER 113 - HG LEU 111 far 0 75 0 - 7.0-8.4 HB2 SER 113 - QD2 LEU 111 far 0 100 0 - 7.2-7.9 HA GLU 56 - QD2 LEU 93 far 0 55 0 - 9.2-10.5 HA PRO 37 - HG LEU 111 far 0 75 0 - 9.4-10.9 HA ILE 63 - QD2 LEU 93 far 0 72 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 7908 from cnoeabs.peaks (2.24, 0.80, 24.39 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 38 + QD1 LEU 111 OK 100 100 100 100 2.6-4.8 6713=58, 4800/4809=50...(16) HG3 GLU 38 + QD1 LEU 111 OK 64 100 65 99 2.9-6.0 3.0/7910=48, 1.8/6713=45...(15) HB3 PRO 37 - QD1 LEU 111 far 7 71 10 - 4.5-7.1 HG3 GLU 15 - QD1 LEU 111 far 0 97 0 - 6.1-7.3 HB3 LEU 117 - QD1 LEU 111 far 0 99 0 - 6.7-8.6 HG2 GLU 94 - QD1 LEU 111 far 0 100 0 - 9.9-13.4 HG3 GLU 94 - QD1 LEU 111 far 0 60 0 - 9.9-13.8 Violated in 3 structures by 0.09 A. Peak 7909 from cnoeabs.peaks (2.08, 0.80, 24.39 ppm; 4.27 A): 2 out of 8 assignments used, quality = 0.96: HB2 LEU 114 + QD1 LEU 111 OK 91 99 100 92 2.9-4.3 6220/5019=59...(8) HB3 GLU 38 + QD1 LEU 111 OK 60 92 65 100 4.1-6.5 1.8/7910=71, 3.0/7908=41...(13) HG3 PRO 37 - QD1 LEU 111 far 0 71 0 - 5.3-6.8 HB2 GLN 16 - QD1 LEU 111 far 0 100 0 - 5.6-8.7 HB3 GLN 16 - QD1 LEU 111 far 0 100 0 - 6.1-8.4 HB2 GLU 15 - QD1 LEU 111 far 0 96 0 - 6.3-7.4 HG LEU 21 - QD1 LEU 111 far 0 99 0 - 6.5-7.3 HB2 LEU 101 - QD1 LEU 111 far 0 71 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 7910 from cnoeabs.peaks (1.95, 0.80, 24.39 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.35: HB2 GLU 38 + QD1 LEU 111 OK 35 99 35 100 4.9-7.2 7912/2.1=53...(14) HG LEU 45 - QD1 LEU 111 far 0 73 0 - 5.6-7.9 HB2 LEU 21 - QD1 LEU 111 far 0 81 0 - 7.6-9.3 HB2 LYS 109 - QD1 LEU 111 far 0 97 0 - 8.1-8.8 HB3 LYS 119 - QD1 LEU 111 far 0 100 0 - 9.4-12.1 Violated in 20 structures by 1.18 A. Peak 7911 from cnoeabs.peaks (1.46, 0.80, 24.39 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 14 + QD1 LEU 111 OK 99 100 100 99 1.9-3.1 2.1/7902=64...(21) HB3 LEU 45 - QD1 LEU 111 far 0 93 0 - 6.3-8.8 HG2 LYS 119 - QD1 LEU 111 far 0 100 0 - 7.9-11.1 HG2 LYS 109 - QD1 LEU 111 far 0 90 0 - 8.3-9.1 HB3 LEU 101 - QD1 LEU 111 far 0 71 0 - 8.5-10.4 HB2 LEU 93 - QD1 LEU 111 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 7912 from cnoeabs.peaks (1.95, 0.73, 24.77 ppm; 4.56 A): 2 out of 16 assignments used, quality = 0.84: HB2 GLU 38 + QD2 LEU 111 OK 77 97 80 100 4.4-5.8 7910/2.1=75, 1.8/7913=55...(13) HG LEU 114 + HG LEU 111 OK 29 42 90 76 4.8-6.4 7944/4.3=30, ~7909=27...(9) HB3 GLU 94 - QD2 LEU 93 poor 19 77 25 - 5.3-5.9 HG LEU 114 - QD2 LEU 111 far 3 65 5 - 4.8-6.1 HB3 LYS 119 - QD2 LEU 93 far 0 73 0 - 7.1-8.5 HG LEU 45 - QD2 LEU 111 far 0 85 0 - 7.3-9.3 HB2 GLU 38 - HG LEU 111 far 0 70 0 - 7.3-9.2 HG LEU 58 - QD2 LEU 93 far 0 57 0 - 7.5-9.4 HG LEU 114 - QD2 LEU 93 far 0 43 0 - 7.9-8.5 HB2 LYS 109 - QD2 LEU 111 far 0 92 0 - 8.1-8.7 HB2 ARG 85 - QD2 LEU 93 far 0 76 0 - 8.4-9.3 HB3 ARG 85 - QD2 LEU 93 far 0 76 0 - 8.5-9.1 HG LEU 45 - HG LEU 111 far 0 58 0 - 8.7-11.4 HB2 LYS 109 - QD2 LEU 93 far 0 66 0 - 8.8-9.9 HB2 LEU 21 - QD2 LEU 111 far 0 68 0 - 8.9-11.8 HB2 LYS 109 - HG LEU 111 far 0 64 0 - 9.3-10.1 Violated in 7 structures by 0.07 A. Peak 7913 from cnoeabs.peaks (2.06, 0.73, 24.77 ppm; 4.82 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLU 38 + QD2 LEU 111 OK 100 100 100 100 3.5-5.1 1.8/7912=62, ~7910=61...(14) HB2 LEU 114 + HG LEU 111 OK 32 42 95 79 4.5-6.4 7909/2.1=35, 6220/4.3=25...(9) HB2 LEU 114 - QD2 LEU 111 far 7 65 10 - 5.1-6.3 HG3 PRO 37 - QD2 LEU 111 far 5 100 5 - 5.7-7.4 HB3 GLN 16 - QD2 LEU 111 far 0 71 0 - 6.4-9.0 HB3 GLU 38 - HG LEU 111 far 0 75 0 - 6.4-8.1 HB2 GLN 16 - QD2 LEU 111 far 0 73 0 - 6.5-9.4 HB2 GLN 16 - HG LEU 111 far 0 48 0 - 6.9-10.0 HB3 GLN 16 - HG LEU 111 far 0 46 0 - 7.0-10.1 HG3 PRO 37 - HG LEU 111 far 0 75 0 - 7.9-9.6 HG LEU 21 - QD2 LEU 111 far 0 63 0 - 8.0-9.8 HB2 LEU 114 - QD2 LEU 93 far 0 43 0 - 8.1-8.8 HG LEU 21 - HG LEU 111 far 0 40 0 - 8.5-10.9 HB2 ARG 57 - QD2 LEU 93 far 0 62 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 7914 from cnoeabs.peaks (0.92, 1.39, 40.93 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 115 + HB2 LEU 111 OK 98 99 100 99 3.1-4.8 7978/1.8=93, 7917/567=51...(8) QD1 LEU 41 - HB2 LEU 111 poor 15 93 25 63 4.0-7.4 8413/7886=40...(4) QD2 LEU 41 - HB2 LEU 111 far 0 60 0 - 5.6-8.6 HB2 GLN 42 - HB2 LEU 111 far 0 100 0 - 6.8-10.3 QD2 LEU 27 - HB2 LEU 111 far 0 100 0 - 9.2-11.6 Violated in 1 structures by 0.01 A. Peak 7915 from cnoeabs.peaks (0.92, 1.21, 40.93 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 115 + HB3 LEU 111 OK 98 99 100 99 3.9-5.2 7978=75, 7914/1.8=66...(8) QD1 LEU 41 + HB3 LEU 111 OK 57 93 80 77 4.6-6.6 8413/4793=52...(5) QD2 LEU 41 - HB3 LEU 111 far 0 60 0 - 6.2-8.4 HB2 GLN 42 - HB3 LEU 111 far 0 100 0 - 6.8-9.6 QG2 VAL 49 - HB2 LEU 77 far 0 55 0 - 9.2-10.4 QD2 LEU 27 - HB3 LEU 111 far 0 100 0 - 9.9-10.8 Violated in 3 structures by 0.01 A. Peak 7916 from cnoeabs.peaks (0.13, 3.61, 57.62 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HA LEU 111 OK 100 100 100 100 3.7-4.1 7879=97, 5878/2.9=66...(17) QD2 LEU 51 - HA LEU 111 far 0 76 0 - 6.1-7.2 QD2 LEU 84 - HA LEU 111 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 7918 from cnoeabs.peaks (0.82, 4.06, 61.58 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 115 + HA SER 112 OK 99 99 100 100 3.8-4.1 7970=86, 2.1/7974=85...(12) QD1 LEU 111 + HA SER 112 OK 23 68 35 97 3.4-5.7 570/3.0=40, 5019/4.8=32...(14) QD1 LEU 93 - HA SER 112 far 0 99 0 - 5.2-6.3 QD2 LEU 114 - HA SER 112 far 0 60 0 - 6.2-6.4 HB2 ASN 118 - HA SER 112 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 7919 from cnoeabs.peaks (0.92, 4.06, 61.58 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 115 + HA SER 112 OK 100 100 100 100 1.9-3.0 7974=100, 2.1/6227=66...(15) QD1 LEU 41 - HA SER 112 far 0 98 0 - 6.9-8.8 QD1 LEU 117 - HA SER 112 far 0 93 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 7920 from cnoeabs.peaks (2.13, 3.89, 62.40 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 115 + HB3 SER 112 OK 96 97 100 100 4.3-5.6 6228/3.0=77, ~7974=54...(11) HB VAL 115 + HB2 SER 112 OK 96 96 100 100 4.2-5.5 6228/3.0=77, 2.1/7923=64...(11) HB2 LEU 101 - HB3 SER 112 far 0 71 0 - 9.5-12.0 HB2 LEU 101 - HB2 SER 112 far 0 71 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 7921 from cnoeabs.peaks (1.91, 3.89, 62.40 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 119 - HB2 SER 112 far 0 78 0 - 8.3-10.2 HB2 LYS 119 - HB3 SER 112 far 0 78 0 - 8.4-10.8 Violated in 20 structures by 3.51 A. Peak 7922 from cnoeabs.peaks (0.91, 3.89, 62.40 ppm; 4.78 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 115 + HB3 SER 112 OK 97 97 100 100 4.2-5.1 7974/3.0=82, 7980/575=54...(14) QG2 VAL 115 + HB2 SER 112 OK 96 96 100 100 3.9-4.8 7974/3.0=82, 2.1/7923=64...(14) QD1 LEU 41 - HB3 SER 112 far 0 85 0 - 8.2-9.8 QD1 LEU 41 - HB2 SER 112 far 0 85 0 - 8.3-10.4 QD1 LEU 117 - HB3 SER 112 far 0 100 0 - 9.4-10.7 QD1 LEU 117 - HB2 SER 112 far 0 100 0 - 9.5-10.8 QD2 LEU 41 - HB3 SER 112 far 0 73 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 7923 from cnoeabs.peaks (0.82, 3.89, 62.40 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.81: QG1 VAL 115 + HB2 SER 112 OK 81 95 85 100 5.0-6.4 7970/3.0=73, ~7974=58...(11) QD1 LEU 93 - HB2 SER 112 poor 19 96 20 - 5.4-6.7 QG1 VAL 115 - HB3 SER 112 far 14 96 15 - 5.2-6.5 QD1 LEU 111 - HB2 SER 112 far 12 80 15 - 4.9-7.0 QD1 LEU 93 - HB3 SER 112 poor 9 97 30 33 5.1-6.4 7930/575=32 QD1 LEU 111 - HB3 SER 112 far 8 81 10 - 5.1-6.8 Violated in 20 structures by 0.45 A. Peak 7927 from cnoeabs.peaks (7.26, 4.15, 63.31 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 96 + HB2 SER 113 OK 93 97 100 96 2.5-4.3 4708/1.8=61, 4707=45...(9) QE PHE 96 + HB2 SER 113 OK 84 90 100 94 2.3-4.0 ~4708=41, 4705/1.8=36...(12) Violated in 0 structures by 0.00 A. Peak 7928 from cnoeabs.peaks (7.27, 4.30, 63.31 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 96 + HB3 SER 113 OK 99 99 100 99 2.0-3.8 4708=78, 7927/1.8=40...(12) QE PHE 96 + HB3 SER 113 OK 78 81 100 96 2.4-3.8 2.2/4708=62, 7927/1.8=36...(13) Violated in 0 structures by 0.00 A. Peak 7931 from cnoeabs.peaks (0.97, 4.15, 63.31 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 95 - HB2 SER 113 far 0 100 0 - 5.5-7.2 QD1 LEU 101 - HB2 SER 113 far 0 93 0 - 6.6-8.0 Violated in 20 structures by 1.40 A. Peak 7932 from cnoeabs.peaks (0.83, 4.15, 63.31 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 93 + HB2 SER 113 OK 93 100 100 93 4.3-5.4 8525/3.0=71, 7937/1.8=43...(4) QD2 LEU 114 + HB2 SER 113 OK 85 85 100 100 2.1-3.9 2.1/7939=68, 1357/578=59...(13) QD2 LEU 55 - HB2 SER 113 far 0 92 0 - 7.4-9.0 QG1 VAL 115 - HB2 SER 113 far 0 100 0 - 7.6-7.9 HB2 ASN 118 - HB2 SER 113 far 0 97 0 - 8.9-11.6 QD2 LEU 91 - HB2 SER 113 far 0 89 0 - 8.9-10.3 QD1 LEU 59 - HB2 SER 113 far 0 98 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 7933 from cnoeabs.peaks (0.73, 4.15, 63.31 ppm; 5.06 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 114 + HB2 SER 113 OK 100 100 100 100 4.5-5.7 2.1/7939=79, 1358/578=77...(13) QD2 LEU 54 - HB2 SER 113 poor 14 78 90 20 5.0-6.8 5090/7932=13...(3) QD2 LEU 93 - HB2 SER 113 far 7 68 10 - 5.9-6.8 QD1 LEU 91 - HB2 SER 113 far 0 92 0 - 6.4-7.7 QD1 LEU 84 - HB2 SER 113 far 0 85 0 - 6.4-7.5 HG LEU 111 - HB2 SER 113 far 0 78 0 - 7.0-8.4 QD2 LEU 111 - HB2 SER 113 far 0 100 0 - 7.2-7.9 Violated in 2 structures by 0.04 A. Peak 7934 from cnoeabs.peaks (0.13, 4.15, 63.31 ppm; 4.96 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HB2 SER 113 OK 99 99 100 100 3.2-3.8 3.2/6214=71...(15) QD2 LEU 84 + HB2 SER 113 OK 52 99 100 52 4.2-5.2 7478/7927=20...(4) QD2 LEU 51 + HB2 SER 113 OK 40 63 100 63 4.0-5.8 7557/578=22...(8) Violated in 0 structures by 0.00 A. Peak 7935 from cnoeabs.peaks (1.98, 4.30, 63.31 ppm; 4.96 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 114 + HB3 SER 113 OK 100 100 100 100 3.3-5.0 1356/5891=72...(11) HB2 GLU 94 - HB3 SER 113 far 4 83 5 - 5.7-8.3 HB3 GLU 94 - HB3 SER 113 far 0 73 0 - 6.9-9.1 HG LEU 45 - HB3 SER 113 far 0 99 0 - 8.0-10.4 HB2 LEU 55 - HB3 SER 113 far 0 76 0 - 8.7-10.9 HB2 LEU 41 - HB3 SER 113 far 0 100 0 - 9.2-10.8 Violated in 3 structures by 0.00 A. Peak 7936 from cnoeabs.peaks (0.98, 4.30, 63.31 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.43: QG2 THR 95 + HB3 SER 113 OK 43 99 50 87 4.9-6.3 474/7642=57...(4) QD1 LEU 101 - HB3 SER 113 far 0 100 0 - 7.0-8.4 QD1 LEU 58 - HB3 SER 113 far 0 83 0 - 8.2-10.3 Violated in 20 structures by 0.81 A. Peak 7937 from cnoeabs.peaks (0.83, 4.30, 63.31 ppm; 4.74 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 93 + HB3 SER 113 OK 93 100 100 93 4.2-5.1 8525/3.0=73, 7932/1.8=42...(4) QD2 LEU 114 + HB3 SER 113 OK 73 73 100 100 2.2-4.2 2.1/7935=70, 4.4/5891=53...(12) QD2 LEU 55 - HB3 SER 113 far 0 83 0 - 7.5-9.2 QG1 VAL 115 - HB3 SER 113 far 0 100 0 - 7.7-8.2 QD2 LEU 91 - HB3 SER 113 far 0 96 0 - 8.9-10.6 HB2 ASN 118 - HB3 SER 113 far 0 99 0 - 9.0-11.2 QD1 LEU 59 - HB3 SER 113 far 0 93 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 7938 from cnoeabs.peaks (0.15, 4.30, 63.31 ppm; 5.01 A): 3 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + HB3 SER 113 OK 88 89 100 100 2.9-4.8 3.2/6215=75...(10) QD2 LEU 84 + HB3 SER 113 OK 82 89 100 92 3.7-4.9 7631/7642=67...(5) QD2 LEU 51 + HB3 SER 113 OK 61 100 100 61 4.0-5.7 6933/7935=25...(5) Violated in 0 structures by 0.00 A. Peak 7939 from cnoeabs.peaks (1.96, 4.15, 63.31 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.78: HG LEU 114 + HB2 SER 113 OK 78 78 100 100 3.2-4.6 2.1/7933=65, 1356/578=63...(10) HB2 LYS 109 - HB2 SER 113 far 8 83 10 - 5.3-7.0 HG LEU 45 - HB2 SER 113 far 0 93 0 - 6.7-9.7 HB3 GLU 94 - HB2 SER 113 far 0 100 0 - 7.0-9.3 HB2 LEU 41 - HB2 SER 113 far 0 71 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 7940 from cnoeabs.peaks (1.97, 4.44, 62.45 ppm; 4.77 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 114 + HA SER 113 OK 99 99 100 100 5.2-5.4 1356/3.6=82, 7929/3.0=66...(17) HB ILE 124 + HA THR 121 OK 42 42 100 100 2.4-3.6 3.0/8126=65...(12) HB3 GLU 94 - HA SER 113 far 4 83 5 - 5.6-6.9 HB2 GLU 94 - HA SER 113 lone 0 73 45 1 5.0-7.2 HG LEU 45 - HA SER 113 far 0 100 0 - 9.6-11.9 HB2 LEU 55 - HA SER 113 far 0 65 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 7941 from cnoeabs.peaks (1.13, 4.29, 57.63 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 117 + HA LEU 114 OK 100 100 100 100 2.4-3.3 8015=97, 3.1/6239=63...(10) QG2 VAL 120 - HA LEU 114 far 0 97 0 - 6.2-6.7 HB3 LEU 54 - HA LEU 114 far 0 76 0 - 6.6-7.2 QG2 VAL 50 - HA LEU 114 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 7942 from cnoeabs.peaks (1.32, 2.08, 41.47 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 17 + HB2 LEU 114 OK 99 99 100 100 1.9-2.3 7943/1.8=76, 7959/3.1=60...(14) HG3 LYS 119 - HB2 LEU 114 far 0 100 0 - 8.0-10.9 HG CYS 87 - HB2 LEU 114 far 0 97 0 - 9.0-12.5 QG2 THR 23 - HB2 LEU 114 far 0 99 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 7943 from cnoeabs.peaks (1.33, 1.50, 41.47 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 17 + HB3 LEU 114 OK 99 100 100 100 2.2-2.6 7942/1.8=69, 7959/3.1=69...(13) HG CYS 87 - HB3 LEU 114 far 0 83 0 - 8.0-12.1 HG3 LYS 119 - HB3 LEU 114 far 0 95 0 - 8.5-11.5 QG2 THR 23 - HB3 LEU 114 far 0 90 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 7944 from cnoeabs.peaks (3.60, 1.98, 26.72 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 111 + HG LEU 114 OK 100 100 100 100 2.5-2.9 8418=100, 7945/2.1=83...(16) HD2 PRO 70 - HG2 PRO 68 far 3 69 5 - 4.9-6.4 HA VAL 115 - HG LEU 114 far 0 96 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 7945 from cnoeabs.peaks (3.62, 0.85, 22.18 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 111 + QD2 LEU 114 OK 98 99 100 100 4.0-4.4 8418/2.1=75, 6220/3.1=62...(11) HA VAL 115 - QD2 LEU 114 far 0 100 0 - 5.9-6.0 HA LEU 41 - QD2 LEU 114 far 0 63 0 - 6.3-7.4 HA ILE 80 - QD2 LEU 114 far 0 81 0 - 6.5-7.4 HA LYS 46 - QD2 LEU 114 far 0 78 0 - 8.0-8.7 HA2 GLY 39 - QD2 LEU 114 far 0 97 0 - 9.9-11.7 Violated in 7 structures by 0.03 A. Peak 7946 from cnoeabs.peaks (0.15, 0.85, 22.18 ppm; 2.90 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 51 + QD2 LEU 114 OK 91 100 100 91 2.0-2.7 6929=75, 6928/2.1=25...(10) QG1 VAL 110 + QD2 LEU 114 OK 80 89 100 90 2.3-3.1 7875/2.1=48, 7874=35...(12) QD2 LEU 84 - QD2 LEU 114 far 0 89 0 - 4.8-5.7 QD1 ILE 34 - QD2 LEU 114 far 0 71 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7947 from cnoeabs.peaks (0.14, 0.72, 26.03 ppm; 3.05 A): 4 out of 12 assignments used, quality = 1.00: QG1 VAL 110 + QD1 LEU 114 OK 98 100 100 98 2.6-3.3 7875=89, 7874/2.1=41...(14) QD2 LEU 84 + QD1 LEU 84 OK 66 66 100 100 1.9-2.1 2.1=100 QD2 LEU 51 + QD1 LEU 114 OK 56 81 95 73 3.3-4.2 6929/2.1=48, 6928=33...(6) QD2 LEU 51 + QD2 LEU 54 OK 51 65 100 78 2.3-3.5 6928=39, 3096/8425=22...(9) QG1 VAL 110 - QD2 LEU 54 far 0 89 0 - 4.9-5.9 QD2 LEU 51 - QD1 LEU 84 far 0 46 0 - 5.0-6.0 QG1 VAL 110 - QD1 LEU 84 far 0 66 0 - 5.6-6.6 QD2 LEU 84 - QD2 LEU 54 far 0 89 0 - 6.2-7.3 QD2 LEU 84 - QD1 LEU 91 far 0 54 0 - 6.4-6.9 QD2 LEU 84 - QD1 LEU 114 far 0 100 0 - 6.8-7.6 QD2 LEU 51 - QD1 LEU 91 far 0 37 0 - 6.8-7.5 QG1 VAL 110 - QD1 LEU 91 far 0 54 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 7948 from cnoeabs.peaks (7.08, 0.85, 22.18 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.65: HZ PHE 96 + QD2 LEU 114 OK 65 100 75 87 3.9-5.1 2.2/7956=49, 4730=31...(6) H LEU 93 - QD2 LEU 114 far 0 98 0 - 9.9-10.2 Violated in 20 structures by 0.69 A. Peak 7949 from cnoeabs.peaks (6.90, 0.85, 22.18 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: HZ3 TRP 20 + QD2 LEU 114 OK 99 99 100 100 3.6-3.9 4645=65, 2.4/7950=53...(12) H LYS 46 - QD2 LEU 114 far 0 100 0 - 7.5-8.1 Violated in 1 structures by 0.00 A. Peak 7950 from cnoeabs.peaks (6.78, 0.85, 22.18 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.89: HH2 TRP 20 + QD2 LEU 114 OK 89 89 100 100 4.3-4.7 2.4/7949=82...(15) HZ PHE 107 - QD2 LEU 114 far 12 78 15 - 5.3-6.5 H VAL 110 - QD2 LEU 114 far 0 95 0 - 6.0-6.4 HE21 GLN 42 - QD2 LEU 114 far 0 96 0 - 7.3-9.9 H LEU 27 - QD2 LEU 114 far 0 85 0 - 8.9-9.7 Violated in 15 structures by 0.08 A. Peak 7951 from cnoeabs.peaks (6.91, 1.50, 41.47 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.90: HZ3 TRP 20 + HB3 LEU 114 OK 90 90 100 100 1.9-2.1 4821=82, 7949/3.1=76...(11) Violated in 0 structures by 0.00 A. Peak 7952 from cnoeabs.peaks (6.90, 2.08, 41.47 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 20 + HB2 LEU 114 OK 99 99 100 100 2.9-3.2 7949/3.1=88, 4821/1.8=86...(10) Violated in 0 structures by 0.00 A. Peak 7953 from cnoeabs.peaks (6.88, 4.29, 57.63 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: HZ3 TRP 20 + HA LEU 114 OK 98 98 100 100 2.7-3.0 2.4/7954=76...(7) Violated in 0 structures by 0.00 A. Peak 7954 from cnoeabs.peaks (6.79, 4.29, 57.63 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: HH2 TRP 20 + HA LEU 114 OK 99 99 100 100 3.2-3.6 4661/7941=71...(11) H VAL 110 - HA LEU 114 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 7955 from cnoeabs.peaks (8.65, 0.85, 22.18 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: H LEU 117 + QD2 LEU 114 OK 97 98 100 99 4.9-5.2 1780/5061=72...(6) H VAL 120 - QD2 LEU 114 far 0 100 0 - 8.9-9.2 H LEU 59 - QD2 LEU 114 far 0 92 0 - 9.5-10.1 Violated in 20 structures by 0.48 A. Peak 7956 from cnoeabs.peaks (7.23, 0.85, 22.18 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.83: QE PHE 96 + QD2 LEU 114 OK 83 85 100 98 3.4-4.4 2.2/7948=87, 4723=44...(8) QE PHE 40 - QD2 LEU 114 far 0 99 0 - 8.7-9.7 H VAL 26 - QD2 LEU 114 far 0 76 0 - 9.3-9.9 QD TYR 102 - QD2 LEU 114 far 0 100 0 - 9.7-10.7 Violated in 3 structures by 0.01 A. Peak 7957 from cnoeabs.peaks (7.58, 0.85, 22.18 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: H SER 113 + QD2 LEU 114 OK 100 100 100 100 4.1-4.3 1516/1357=70...(13) HE3 TRP 20 - QD2 LEU 114 far 0 68 0 - 5.2-5.5 H CYS 52 - QD2 LEU 114 far 0 100 0 - 6.6-7.4 H LYS 119 - QD2 LEU 114 far 0 81 0 - 7.8-8.3 H ARG 57 - QD2 LEU 114 far 0 87 0 - 8.4-9.2 Violated in 1 structures by 0.00 A. Peak 7958 from cnoeabs.peaks (2.22, 0.85, 22.18 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.92: HB3 LEU 117 + QD2 LEU 114 OK 92 95 100 98 3.9-4.3 3.1/7960=69...(7) HB VAL 26 - QD2 LEU 114 far 0 71 0 - 7.4-8.2 HG2 GLU 94 - QD2 LEU 114 far 0 85 0 - 7.9-11.2 HG3 GLU 38 - QD2 LEU 114 far 0 81 0 - 8.3-11.1 HG2 GLU 38 - QD2 LEU 114 far 0 83 0 - 8.4-9.9 HB3 PRO 37 - QD2 LEU 114 far 0 100 0 - 9.0-11.1 HG2 PRO 37 - QD2 LEU 114 far 0 87 0 - 9.8-10.8 Violated in 18 structures by 0.11 A. Peak 7959 from cnoeabs.peaks (1.34, 0.85, 22.18 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.96: QG2 THR 17 + QD2 LEU 114 OK 96 98 100 98 3.5-3.7 6336/2.1=49, 7943/3.1=44...(13) HG CYS 87 - QD2 LEU 114 far 0 71 0 - 5.4-8.6 HB3 LEU 84 - QD2 LEU 114 far 0 63 0 - 7.9-9.4 QB ALA 43 - QD2 LEU 114 far 0 100 0 - 8.6-9.2 HG3 LYS 119 - QD2 LEU 114 far 0 87 0 - 8.9-11.2 QG2 THR 23 - QD2 LEU 114 far 0 81 0 - 8.9-9.4 HG3 LYS 46 - QD2 LEU 114 far 0 98 0 - 9.5-11.1 Violated in 2 structures by 0.00 A. Peak 7960 from cnoeabs.peaks (1.12, 0.85, 22.18 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 117 + QD2 LEU 114 OK 85 89 100 96 3.0-3.5 8554=59, 3.1/7958=38...(12) QG2 VAL 50 - QD2 LEU 114 far 0 89 0 - 6.7-7.3 QG2 VAL 120 - QD2 LEU 114 far 0 100 0 - 6.8-7.4 QG2 THR 62 - QD2 LEU 114 far 0 98 0 - 9.4-10.2 Violated in 9 structures by 0.06 A. Peak 7963 from cnoeabs.peaks (1.25, 2.14, 31.33 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.59: QG2 THR 116 + HB VAL 115 OK 59 71 100 84 5.1-5.3 4.1/589=73, ~7969=30, ~6371=14 Violated in 20 structures by 0.25 A. Peak 7964 from cnoeabs.peaks (1.31, 0.83, 20.91 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.98: HG3 LYS 119 + QG1 VAL 115 OK 98 99 100 99 2.7-5.0 1.8/7965=73, 2.9/8030=54...(10) QG2 THR 17 - QG1 VAL 115 far 14 90 15 - 4.7-5.7 QG2 THR 23 - QG1 VAL 115 far 0 100 0 - 9.1-9.9 Violated in 5 structures by 0.13 A. Peak 7965 from cnoeabs.peaks (1.45, 0.83, 20.91 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HG2 LYS 119 + QG1 VAL 115 OK 99 99 100 100 2.8-4.6 1.8/7964=79, 2.9/8030=57...(12) QB ALA 14 - QG1 VAL 115 far 0 97 0 - 5.6-6.8 HB2 LEU 93 - QG1 VAL 115 far 0 97 0 - 7.8-8.8 HB3 LEU 91 - QG1 VAL 115 far 0 71 0 - 9.3-9.9 Violated in 3 structures by 0.02 A. Peak 7966 from cnoeabs.peaks (1.59, 0.83, 20.91 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 119 + QG1 VAL 115 OK 98 99 100 99 1.9-4.6 3.0/7964=63, 3.0/7965=61...(11) HD3 LYS 119 + QG1 VAL 115 OK 98 98 100 99 2.0-4.0 3.0/7964=63, 3.0/7965=61...(11) Violated in 0 structures by 0.00 A. Peak 7967 from cnoeabs.peaks (1.91, 0.83, 20.91 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.78: HB2 LYS 119 + QG1 VAL 115 OK 78 78 100 100 4.0-4.7 8030=78, 2.9/7964=75...(11) HB3 MET 11 - QG1 VAL 115 far 0 98 0 - 8.0-10.8 HB2 LEU 21 - QG1 VAL 115 far 0 85 0 - 10.0-11.6 Violated in 1 structures by 0.00 A. Peak 7968 from cnoeabs.peaks (2.86, 0.83, 20.91 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 119 + QG1 VAL 115 OK 98 100 100 98 1.9-4.0 8040=57, 3.9/7964=46...(9) HE3 LYS 119 + QG1 VAL 115 OK 98 100 100 98 3.2-4.5 1.8/8040=51, 3.9/7964=46...(9) HB3 ASN 12 - QG1 VAL 115 far 0 73 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 7969 from cnoeabs.peaks (3.84, 0.83, 20.91 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.98: HA THR 116 + QG1 VAL 115 OK 94 95 100 100 3.6-3.9 3.0/5900=64, ~589=40...(18) HB2 SER 13 + QG1 VAL 115 OK 62 63 100 98 1.9-4.3 ~7972=57, ~6289=56...(9) HA LYS 119 - QG1 VAL 115 far 0 97 0 - 5.0-6.1 HA GLU 15 - QG1 VAL 115 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 7970 from cnoeabs.peaks (4.07, 0.83, 20.91 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.98: HA SER 112 + QG1 VAL 115 OK 98 98 100 100 3.8-4.1 7919/2.1=84, 6227/2.1=82...(12) HA VAL 120 - QG1 VAL 115 far 0 92 0 - 7.8-8.4 HA LYS 109 - QG1 VAL 115 far 0 92 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 7971 from cnoeabs.peaks (3.86, 2.14, 31.33 ppm; 4.86 A): 3 out of 4 assignments used, quality = 1.00: HB2 SER 13 + HB VAL 115 OK 99 99 100 100 3.8-5.3 6288/2.1=91, ~7972=75...(8) HB3 SER 112 + HB VAL 115 OK 63 63 100 100 4.3-5.6 3.0/6227=83, ~7974=56...(11) HB2 SER 112 + HB VAL 115 OK 57 57 100 100 4.2-5.5 3.0/6227=83, ~7974=56...(11) HA LYS 119 - HB VAL 115 far 0 57 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 7972 from cnoeabs.peaks (3.75, 0.92, 22.11 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.92: HB3 SER 13 + QG2 VAL 115 OK 92 93 100 99 2.1-3.9 6289=85, 1.8/6288=60...(11) HA GLU 38 - QG2 VAL 115 far 0 99 0 - 7.2-7.9 Violated in 3 structures by 0.02 A. Peak 7973 from cnoeabs.peaks (3.89, 0.92, 22.11 ppm; 3.61 A): 3 out of 3 assignments used, quality = 0.98: HB2 SER 13 + QG2 VAL 115 OK 87 89 100 98 1.9-2.6 1.8/7972=75, 6288=68...(11) HB2 SER 112 + QG2 VAL 115 OK 78 100 80 98 3.9-4.8 3.0/7974=55, 7923/2.1=34...(14) HB3 SER 112 + QG2 VAL 115 OK 34 100 35 98 4.2-5.1 3.0/7974=55, 575/7980=31...(14) Violated in 0 structures by 0.00 A. Peak 7974 from cnoeabs.peaks (4.06, 0.92, 22.11 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA SER 112 + QG2 VAL 115 OK 100 100 100 100 1.9-3.0 7919=90, 6227/2.1=62...(14) HA LYS 109 - QG2 VAL 115 far 0 100 0 - 6.7-7.3 HA GLN 16 - QG2 VAL 115 far 0 71 0 - 6.9-7.7 HD3 PRO 37 - QG2 VAL 115 far 0 93 0 - 8.8-10.3 HA VAL 120 - QG2 VAL 115 far 0 71 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 7975 from cnoeabs.peaks (4.23, 0.92, 22.11 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.95: HA SER 13 + QG2 VAL 115 OK 95 96 100 99 3.1-4.2 6287=90, 3.0/7972=67...(9) HA THR 17 - QG2 VAL 115 far 15 99 15 - 4.5-5.5 HB THR 19 - QG2 VAL 115 far 0 81 0 - 9.1-10.2 Violated in 12 structures by 0.10 A. Peak 7976 from cnoeabs.peaks (4.34, 0.92, 22.11 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.87: HB THR 17 + QG2 VAL 115 OK 87 89 100 98 4.5-4.9 2.1/7977=83, 2.8/8603=69...(7) HB THR 116 - QG2 VAL 115 far 0 68 0 - 5.4-5.9 HA MET 11 - QG2 VAL 115 far 0 81 0 - 8.3-9.9 Violated in 20 structures by 0.32 A. Peak 7977 from cnoeabs.peaks (1.34, 0.92, 22.11 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 17 + QG2 VAL 115 OK 96 98 100 97 2.9-4.2 2.1/7976=58, 3.0/8603=53...(12) HG3 LYS 119 - QG2 VAL 115 far 0 87 0 - 5.2-7.5 QG2 THR 23 - QG2 VAL 115 far 0 81 0 - 9.1-9.9 HG CYS 87 - QG2 VAL 115 far 0 71 0 - 9.8-11.7 Violated in 11 structures by 0.09 A. Peak 7978 from cnoeabs.peaks (1.19, 0.92, 22.11 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.34: HB3 LEU 111 + QG2 VAL 115 OK 34 76 50 89 3.9-5.2 1.8/7914=46, 3.0/5114=29...(7) QG2 VAL 18 - QG2 VAL 115 far 0 92 0 - 6.4-6.9 Violated in 20 structures by 0.87 A. Peak 7979 from cnoeabs.peaks (7.59, 0.83, 20.91 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: H LYS 119 + QG1 VAL 115 OK 99 99 100 100 4.0-4.6 1383/8030=70...(10) H SER 113 - QG1 VAL 115 far 0 96 0 - 6.2-6.4 HD21 ASN 12 - QG1 VAL 115 far 0 68 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 7980 from cnoeabs.peaks (7.59, 0.92, 22.11 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.88: H SER 113 + QG2 VAL 115 OK 88 89 100 100 4.1-4.5 3.6/7974=78...(9) H LYS 119 - QG2 VAL 115 far 0 100 0 - 5.8-6.4 HD21 ASN 12 - QG2 VAL 115 far 0 81 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 7981 from cnoeabs.peaks (7.60, 1.27, 22.69 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H LYS 119 + QG2 THR 116 OK 100 100 100 100 4.0-4.5 1383/8457=69...(12) H SER 113 - QG2 THR 116 far 0 81 0 - 6.4-7.0 Violated in 4 structures by 0.01 A. Peak 7982 from cnoeabs.peaks (1.46, 3.83, 66.80 ppm; 4.80 A): 1 out of 7 assignments used, quality = 1.00: HG2 LYS 119 + HA THR 116 OK 100 100 100 100 3.7-4.8 2.9/6253=83...(16) HB2 LEU 93 - HA THR 116 far 10 100 10 - 5.4-6.6 HG LEU 93 - HA THR 116 far 0 60 0 - 7.2-8.1 HG LEU 24 - HA THR 19 far 0 85 0 - 7.9-8.1 QB ALA 14 - HA THR 19 far 0 93 0 - 8.3-9.5 HG LEU 91 - HA THR 116 far 0 68 0 - 8.8-9.4 HG3 LYS 31 - HA THR 19 far 0 94 0 - 9.8-14.1 Violated in 1 structures by 0.00 A. Peak 7983 from cnoeabs.peaks (1.59, 3.83, 66.80 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 119 + HA THR 116 OK 100 100 100 100 3.7-4.4 3.7/6253=70, 3.0/7982=63...(17) HD3 LYS 119 + HA THR 116 OK 100 100 100 100 2.0-5.0 3.7/6253=70, 3.0/7982=63...(18) HG2 PRO 30 - HA THR 19 far 4 73 5 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 7984 from cnoeabs.peaks (2.33, 3.83, 66.80 ppm; 5.42 A): 2 out of 4 assignments used, quality = 0.91: HB3 ASN 118 + HA THR 116 OK 77 85 100 90 5.1-6.2 606/6250=66, 6247/4.8=55 HB VAL 18 + HA THR 19 OK 64 64 100 100 4.0-4.3 2.1/6372=83, 48/3.0=72...(9) HG2 GLN 16 - HA THR 19 far 0 51 0 - 7.1-8.7 HG2 GLN 16 - HA THR 116 far 0 60 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 7985 from cnoeabs.peaks (0.82, 4.37, 67.81 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 93 + HB THR 116 OK 97 97 100 100 1.9-2.6 7988/2.1=91, 8001/594=54...(17) QG1 VAL 115 - HB THR 116 far 0 96 0 - 5.2-5.6 QD2 LEU 91 - HB THR 116 far 0 100 0 - 6.1-7.3 HB2 ASN 118 - HB THR 116 far 0 100 0 - 7.0-7.6 QD1 LEU 111 - HB THR 116 far 0 81 0 - 7.4-9.3 QD1 LEU 59 - HB THR 116 far 0 73 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 7986 from cnoeabs.peaks (1.13, 1.27, 22.69 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 120 + QG2 THR 116 OK 100 100 100 100 2.6-3.1 8054=100, 2.1/8048=62...(20) QD2 LEU 117 - QG2 THR 116 far 0 99 0 - 6.0-6.3 QG2 THR 62 - QG2 THR 116 far 0 85 0 - 9.5-10.9 Violated in 5 structures by 0.01 A. Peak 7987 from cnoeabs.peaks (1.03, 1.27, 22.69 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 120 + QG2 THR 116 OK 100 100 100 100 1.7-2.3 8048=99, 2.1/8054=73...(22) QD1 LEU 58 - QG2 THR 116 far 0 71 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 7988 from cnoeabs.peaks (0.82, 1.27, 22.69 ppm; 2.99 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + QG2 THR 116 OK 99 99 100 100 1.8-3.0 8377=93, 2.1/8379=53...(19) QD2 LEU 91 - QG2 THR 116 far 0 99 0 - 4.6-5.6 QG1 VAL 115 - QG2 THR 116 far 0 99 0 - 4.9-5.1 HB2 ASN 118 - QG2 THR 116 far 0 100 0 - 6.3-7.0 QD1 LEU 59 - QG2 THR 116 far 0 85 0 - 6.4-8.4 QD2 LEU 114 - QG2 THR 116 far 0 60 0 - 6.9-7.3 QD2 LEU 55 - QG2 THR 116 far 0 71 0 - 7.6-8.9 QD1 LEU 111 - QG2 THR 116 far 0 68 0 - 7.6-9.2 Violated in 1 structures by 0.00 A. Peak 7989 from cnoeabs.peaks (0.74, 1.27, 22.69 ppm; 3.33 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 93 + QG2 THR 116 OK 97 97 100 100 3.2-3.3 8379=90, 2.1/7988=74...(19) QD1 LEU 91 + QG2 THR 116 OK 82 100 95 87 3.1-4.2 2.1/8368=35...(9) QD1 LEU 114 - QG2 THR 116 far 0 83 0 - 8.1-8.5 QD2 LEU 111 - QG2 THR 116 far 0 97 0 - 8.5-9.6 HG LEU 111 - QG2 THR 116 far 0 99 0 - 8.5-10.3 QD1 LEU 84 - QG2 THR 116 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7990 from cnoeabs.peaks (1.91, 1.27, 22.69 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.65: HB2 LYS 119 + QG2 THR 116 OK 65 65 100 100 3.0-3.5 8457=62, 8058/8054=62...(18) HG LEU 58 - QG2 THR 116 far 0 83 0 - 9.2-10.1 HB2 LYS 109 - QG2 THR 116 far 0 71 0 - 9.4-10.3 HB2 LEU 84 - QG2 THR 116 far 0 98 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 7991 from cnoeabs.peaks (2.27, 1.27, 22.69 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.76: HB VAL 120 + QG2 THR 116 OK 76 76 100 100 4.1-4.7 2.1/8054=92, 2.1/8048=89...(13) HG3 GLU 94 - QG2 THR 116 far 10 99 10 - 4.0-7.6 HB2 CYS 87 - QG2 THR 116 far 0 99 0 - 5.5-6.3 HG2 GLN 16 - QG2 THR 116 far 0 57 0 - 9.3-13.3 Violated in 20 structures by 0.27 A. Peak 7992 from cnoeabs.peaks (1.46, 1.27, 22.69 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 93 + QG2 THR 116 OK 100 100 100 100 1.9-3.0 7609=71, 3.1/7988=63...(14) HG LEU 93 + QG2 THR 116 OK 50 63 80 100 3.9-4.8 2.1/7988=81, 2.1/8379=71...(14) HG2 LYS 119 - QG2 THR 116 far 0 100 0 - 5.0-5.7 HG LEU 91 - QG2 THR 116 far 0 71 0 - 5.7-6.7 HB3 LEU 58 - QG2 THR 116 far 0 76 0 - 8.9-9.8 QB ALA 89 - QG2 THR 116 far 0 73 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 7993 from cnoeabs.peaks (1.58, 1.27, 22.69 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.84: HD2 LYS 119 + QG2 THR 116 OK 70 95 75 99 4.4-5.6 3.7/7990=63, 3.7/8456=48...(16) HD3 LYS 119 + QG2 THR 116 OK 46 93 50 99 3.9-5.7 3.7/7990=63, 3.7/8456=48...(17) HG LEU 126 - QG2 THR 116 far 0 96 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 7994 from cnoeabs.peaks (6.79, 1.77, 41.55 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + HB2 LEU 117 OK 100 100 100 100 3.5-4.3 4658/1.8=93, 4661/3.1=87...(20) Violated in 0 structures by 0.00 A. Peak 7995 from cnoeabs.peaks (6.80, 2.23, 41.55 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: HH2 TRP 20 + HB3 LEU 117 OK 95 95 100 100 2.0-2.9 4658=93, 4661/3.1=83...(16) Violated in 0 structures by 0.00 A. Peak 7996 from cnoeabs.peaks (6.79, 1.76, 27.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 20 + HG LEU 117 OK 100 100 100 100 2.0-2.3 4661/2.1=91, 2.5/4649=73...(18) Violated in 0 structures by 0.00 A. Peak 7997 from cnoeabs.peaks (7.30, 1.13, 26.08 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 20 - QD2 LEU 117 far 0 92 0 - 7.1-7.8 QD PHE 96 - QD2 LEU 117 far 0 63 0 - 7.2-7.9 Violated in 20 structures by 1.85 A. Peak 7998 from cnoeabs.peaks (7.08, 1.13, 26.08 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HZ PHE 96 - QD2 LEU 117 far 0 100 0 - 6.8-7.8 H LEU 93 - QD2 LEU 117 far 0 93 0 - 7.9-8.4 Violated in 20 structures by 2.94 A. Peak 7999 from cnoeabs.peaks (6.91, 1.13, 26.08 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.90: HZ3 TRP 20 + QD2 LEU 117 OK 90 90 100 100 3.1-3.9 2.4/4661=85...(15) Violated in 0 structures by 0.00 A. Peak 8000 from cnoeabs.peaks (6.79, 1.13, 26.08 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 20 + QD2 LEU 117 OK 100 100 100 100 1.9-2.5 4661=97, 7996/2.1=52...(19) H VAL 110 - QD2 LEU 117 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 8003 from cnoeabs.peaks (0.82, 3.99, 57.98 ppm; 3.73 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 93 + HA LEU 117 OK 99 99 100 100 2.9-4.2 7607=99, 8378/8060=61...(15) QD2 LEU 91 + HA LEU 117 OK 95 99 100 95 3.7-4.5 8369/8060=58...(14) QD1 LEU 59 - HA LEU 117 far 0 85 0 - 4.9-7.6 HB2 ASN 118 - HA LEU 117 far 0 100 0 - 5.5-6.2 QD2 LEU 55 - HA LEU 117 far 0 71 0 - 6.0-7.6 QD2 LEU 114 - HA LEU 117 far 0 60 0 - 6.1-6.7 QG1 VAL 115 - HA LEU 117 far 0 99 0 - 6.9-7.2 QD1 LEU 111 - HA LEU 117 far 0 68 0 - 8.8-10.7 Violated in 1 structures by 0.00 A. Peak 8004 from cnoeabs.peaks (0.74, 3.99, 57.98 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 91 + HA LEU 117 OK 97 100 100 97 2.0-2.3 8085/8093=38...(16) QD2 LEU 93 + HA LEU 117 OK 96 97 100 100 2.3-4.3 2.1/7607=74...(15) QD1 LEU 114 - HA LEU 117 far 0 83 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 8005 from cnoeabs.peaks (1.26, 3.99, 57.98 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 116 + HA LEU 117 OK 97 97 100 100 3.5-3.9 8605=96, 7986/8060=79...(14) HG LEU 54 - HA LEU 117 far 0 76 0 - 6.4-7.1 HG13 ILE 124 - HA LEU 117 far 0 83 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8006 from cnoeabs.peaks (1.38, 3.99, 57.98 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 121 + HA LEU 117 OK 99 99 100 100 3.0-4.1 8093=82, 8087/8060=79...(11) HB3 LEU 93 + HA LEU 117 OK 85 100 85 99 4.6-6.2 4508/7607=80...(15) HG LEU 59 - HA LEU 117 far 0 87 0 - 6.3-7.7 QB ALA 122 - HA LEU 117 far 0 60 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 8007 from cnoeabs.peaks (0.85, 1.77, 41.55 ppm; 4.18 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 114 + HB2 LEU 117 OK 99 100 100 99 4.1-4.8 7958/1.8=81, 7960/3.1=74...(8) QD1 LEU 93 + HB2 LEU 117 OK 67 73 100 91 3.5-4.2 7607/3.0=51...(10) QD2 LEU 55 - HB2 LEU 117 far 0 100 0 - 5.3-6.6 QD1 LEU 59 - HB2 LEU 117 far 0 97 0 - 5.6-8.6 QD2 LEU 59 - HB2 LEU 117 far 0 60 0 - 6.2-8.4 QG1 VAL 115 - HB2 LEU 117 far 0 76 0 - 6.9-7.4 QD2 LEU 126 - HB2 LEU 117 far 0 85 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 8008 from cnoeabs.peaks (0.72, 1.77, 41.55 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 54 + HB2 LEU 117 OK 95 96 100 99 4.1-4.6 8012/3.1=81...(14) QD1 LEU 91 + HB2 LEU 117 OK 63 71 100 89 2.9-3.5 8373/8068=29, ~8003=25...(14) QD1 LEU 114 - HB2 LEU 117 far 0 100 0 - 6.2-6.9 QD1 LEU 84 - HB2 LEU 117 far 0 60 0 - 8.8-9.8 QD2 LEU 111 - HB2 LEU 117 far 0 93 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8009 from cnoeabs.peaks (0.84, 2.23, 41.55 ppm; 4.38 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 114 + HB3 LEU 117 OK 98 98 100 100 3.9-4.3 7958=93, 7960/3.1=78...(7) QD1 LEU 93 + HB3 LEU 117 OK 87 93 95 98 4.3-5.3 7607/3.0=69...(11) HB2 ASN 118 + HB3 LEU 117 OK 55 81 85 80 4.0-5.6 4.0/599=58, 4663/4658=24...(5) QD2 LEU 91 - HB3 LEU 117 far 0 65 0 - 5.9-6.6 QG1 VAL 115 - HB3 LEU 117 far 0 95 0 - 6.0-6.6 QD2 LEU 55 - HB3 LEU 117 far 0 100 0 - 6.5-7.7 QD1 LEU 59 - HB3 LEU 117 far 0 100 0 - 6.6-9.3 QD2 LEU 126 - HB3 LEU 117 far 0 60 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 8010 from cnoeabs.peaks (0.74, 2.23, 41.55 ppm; 5.23 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 91 + HB3 LEU 117 OK 96 100 100 96 4.1-4.5 8004/3.0=44, 8372/3.1=39...(12) QD1 LEU 114 + HB3 LEU 117 OK 92 92 100 100 5.6-5.9 2.1/7958=92, 4.0/6239=76...(5) QD2 LEU 93 + HB3 LEU 117 OK 89 90 100 99 4.4-5.8 7613/1371=66, ~7607=64...(9) HG LEU 111 - HB3 LEU 117 far 0 96 0 - 8.9-10.7 QD2 LEU 111 - HB3 LEU 117 far 0 99 0 - 9.1-10.1 QD1 LEU 84 - HB3 LEU 117 far 0 98 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8011 from cnoeabs.peaks (1.00, 1.76, 27.10 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 58 + HG LEU 117 OK 99 100 100 99 2.0-2.7 7061=55, 7049/4649=53...(14) QD2 LEU 58 + HG LEU 117 OK 95 99 100 96 4.2-4.9 6367/8089=60...(10) QG1 VAL 18 + HG3 PRO 30 OK 53 55 100 96 2.5-5.1 6368/1.8=90...(6) QG1 VAL 120 - HG LEU 117 far 0 60 0 - 6.2-6.6 QG2 THR 95 - HG LEU 117 far 0 65 0 - 8.5-10.1 HB3 LEU 27 - HG3 PRO 30 far 0 68 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 8012 from cnoeabs.peaks (0.71, 1.13, 26.08 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 54 + QD2 LEU 117 OK 97 100 100 97 1.9-2.2 4664/4661=40, 3215=36...(19) QD1 LEU 114 - QD2 LEU 117 far 0 92 0 - 4.6-5.2 QD2 LEU 111 - QD2 LEU 117 far 0 73 0 - 8.5-9.7 QG1 VAL 66 - QD2 LEU 117 far 0 95 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8013 from cnoeabs.peaks (0.21, 1.13, 26.08 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + QD2 LEU 117 OK 99 99 100 100 1.9-3.0 2.1/8012=87...(19) QD2 LEU 21 + QD2 LEU 117 OK 60 68 100 88 3.8-4.4 6411/7960=35, 6412=29...(10) Violated in 0 structures by 0.00 A. Peak 8014 from cnoeabs.peaks (1.38, 1.13, 26.08 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.99: QG2 THR 121 + QD2 LEU 117 OK 99 100 100 100 4.0-4.8 8084/2.1=79, 8089/2.1=77...(8) HG LEU 59 - QD2 LEU 117 far 12 81 15 - 4.8-7.0 HB3 LEU 93 - QD2 LEU 117 far 0 100 0 - 7.3-7.9 HB VAL 110 - QD2 LEU 117 far 0 95 0 - 8.6-9.8 HB2 LEU 27 - QD2 LEU 117 far 0 90 0 - 8.7-9.3 HB2 LEU 111 - QD2 LEU 117 far 0 98 0 - 9.3-10.1 Violated in 17 structures by 0.47 A. Peak 8015 from cnoeabs.peaks (4.30, 1.13, 26.08 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 114 + QD2 LEU 117 OK 97 97 100 100 2.4-3.3 7941=94, 5061/7960=62...(10) HB3 SER 113 - QD2 LEU 117 far 0 99 0 - 5.1-7.0 HB THR 17 - QD2 LEU 117 far 0 76 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 8016 from cnoeabs.peaks (4.30, 1.76, 27.10 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 114 + HG LEU 117 OK 99 99 100 100 4.1-4.8 8015/2.1=91, 6239/3.0=84...(7) HB3 SER 113 - HG LEU 117 far 0 100 0 - 7.7-9.6 HB THR 17 - HG3 PRO 30 far 0 36 0 - 9.4-12.7 HB THR 17 - HG LEU 117 far 0 63 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8018 from cnoeabs.peaks (6.80, 3.55, 56.04 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.99: HH2 TRP 20 + HA ASN 118 OK 99 99 100 100 3.6-4.2 4657=98, 2.5/4648=81...(14) Violated in 0 structures by 0.00 A. Peak 8019 from cnoeabs.peaks (7.33, 3.55, 56.04 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 20 + HA ASN 118 OK 100 100 100 100 2.6-3.4 4648=100, 2.5/4657=55...(14) Violated in 0 structures by 0.00 A. Peak 8021 from cnoeabs.peaks (1.01, 3.55, 56.04 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 58 + HA ASN 118 OK 99 100 100 99 1.9-3.8 7049/4648=63...(13) QD2 LEU 58 + HA ASN 118 OK 90 95 100 95 3.5-4.8 6367/8092=50...(8) QG1 VAL 120 - HA ASN 118 far 0 73 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (1.13, 3.55, 56.04 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 120 + HA ASN 118 OK 99 100 100 100 3.6-4.3 5926/6262=71...(11) QD2 LEU 117 + HA ASN 118 OK 99 99 100 100 4.7-5.3 4661/4657=74...(19) HB3 LEU 54 - HA ASN 118 far 0 63 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8023 from cnoeabs.peaks (1.39, 3.55, 56.04 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.98: QG2 THR 121 + HA ASN 118 OK 96 96 100 100 1.9-3.8 8092=85, 5308/6262=67...(13) QB ALA 122 + HA ASN 118 OK 51 73 100 69 4.1-5.1 2.9/1806=61...(3) HG LEU 59 - HA ASN 118 far 0 95 0 - 6.6-9.0 HB3 LEU 93 - HA ASN 118 far 0 99 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (1.78, 3.55, 56.04 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 117 + HA ASN 118 OK 100 100 100 100 5.6-5.7 ~599=62, 7994/4657=55...(21) HG LEU 117 + HA ASN 118 OK 93 93 100 100 3.3-4.0 4649/4648=70...(22) Violated in 0 structures by 0.00 A. Peak 8030 from cnoeabs.peaks (0.82, 1.88, 32.09 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 115 + HB2 LYS 119 OK 99 99 100 100 4.0-4.7 7967=70, 7964/2.9=70...(11) HB2 ASN 118 - HB2 LYS 119 poor 20 100 20 - 4.6-6.1 QD1 LEU 93 - HB2 LYS 119 far 5 99 5 - 5.4-6.7 QD2 LEU 91 - HB2 LYS 119 far 0 99 0 - 6.7-7.3 QD1 LEU 111 - HB2 LYS 119 far 0 68 0 - 8.3-10.9 QD2 LEU 114 - HB2 LYS 119 far 0 60 0 - 8.8-9.4 QD1 LEU 59 - HB2 LYS 119 far 0 85 0 - 8.9-10.6 Violated in 3 structures by 0.01 A. Peak 8031 from cnoeabs.peaks (1.03, 1.88, 32.09 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 120 + HB2 LYS 119 OK 100 100 100 100 3.3-3.6 8046/1.8=88, 2.1/8032=73...(12) QD1 LEU 58 - HB2 LYS 119 far 0 71 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 8032 from cnoeabs.peaks (1.12, 1.88, 32.09 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 120 + HB2 LYS 119 OK 100 100 100 100 4.0-4.2 1395/611=74, 2.1/8031=74...(11) QD2 LEU 117 - HB2 LYS 119 far 0 96 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 8033 from cnoeabs.peaks (0.80, 1.94, 32.09 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.83: QD1 ILE 22 + HB3 PRO 30 OK 83 88 95 100 5.0-5.8 6439/3.0=86, 6596/3.0=83...(9) HB2 ASN 118 - HB3 LYS 119 poor 15 73 20 - 5.6-7.2 QD2 LEU 91 - HB3 LYS 119 far 0 87 0 - 7.3-7.8 QD1 LEU 111 - HB3 LYS 119 far 0 100 0 - 9.4-12.1 Violated in 20 structures by 0.29 A. Peak 8034 from cnoeabs.peaks (1.04, 1.94, 32.09 ppm; 4.49 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 120 + HB3 LYS 119 OK 99 99 100 100 3.9-4.1 8046=90, 8031/1.8=76...(14) HG13 ILE 34 + HB3 PRO 30 OK 54 54 100 100 3.3-4.7 8247/2.3=73, 2.1/6648=62...(18) QG2 THR 33 - HB3 PRO 30 far 0 76 0 - 5.7-7.8 HB3 LEU 21 - HB3 PRO 30 far 0 79 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 8035 from cnoeabs.peaks (1.13, 1.94, 32.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 120 + HB3 LYS 119 OK 97 97 100 100 4.8-4.9 8058/1.8=95, 2.1/8046=84...(9) QD2 LEU 117 - HB3 LYS 119 far 0 100 0 - 8.9-9.3 Violated in 10 structures by 0.02 A. Peak 8036 from cnoeabs.peaks (1.03, 1.60, 28.93 ppm; 4.46 A): 4 out of 4 assignments used, quality = 0.88: QG1 VAL 120 + HD2 LYS 119 OK 49 100 50 99 5.1-6.5 8039/3.0=65, 8046/3.7=63...(7) QG1 VAL 120 + HD3 LYS 119 OK 49 100 50 98 4.8-6.6 8039/3.0=65, 8046/3.7=63...(7) QG2 THR 33 + HD3 LYS 32 OK 41 74 70 79 4.0-6.0 ~6616=37, 4.0/135=24...(8) QG2 THR 33 + HD2 LYS 32 OK 23 74 40 77 4.2-6.2 ~6616=37, 6618/3.5=19...(8) Violated in 2 structures by 0.00 A. Peak 8037 from cnoeabs.peaks (0.82, 1.60, 28.93 ppm; 4.26 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 115 + HD3 LYS 119 OK 99 99 100 100 2.0-4.0 7964/3.0=63, 7965/3.0=62...(11) QG1 VAL 115 + HD2 LYS 119 OK 99 99 100 100 1.9-4.6 7964/3.0=63, 7965/3.0=62...(11) HB2 ASN 118 - HD3 LYS 119 far 15 100 15 - 4.6-7.7 HB2 ASN 118 - HD2 LYS 119 far 0 100 0 - 5.2-8.1 QD1 LEU 93 - HD3 LYS 119 far 0 99 0 - 5.8-9.0 QD1 LEU 111 - HD3 LYS 119 far 0 68 0 - 6.9-10.7 QD1 LEU 93 - HD2 LYS 119 far 0 99 0 - 7.0-8.3 QD1 LEU 111 - HD2 LYS 119 far 0 68 0 - 7.0-11.3 QD2 LEU 91 - HD3 LYS 119 far 0 99 0 - 8.3-10.2 QD2 LEU 114 - HD3 LYS 119 far 0 60 0 - 8.4-10.9 QD2 LEU 91 - HD2 LYS 119 far 0 99 0 - 8.9-10.4 QD1 ILE 22 - HD3 LYS 32 far 0 69 0 - 9.1-11.5 QD1 ILE 22 - HD2 LYS 32 far 0 69 0 - 9.2-11.8 QD2 LEU 114 - HD2 LYS 119 far 0 60 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 8039 from cnoeabs.peaks (1.03, 2.86, 41.91 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.88: QG1 VAL 120 + HE3 LYS 119 OK 88 100 95 93 4.5-6.0 8046/4.9=45, 8031/4.9=41...(8) QG1 VAL 120 - HE2 LYS 119 poor 20 100 20 - 4.5-5.9 QD1 LEU 58 - HE2 LYS 119 far 0 71 0 - 7.6-10.5 QD1 LEU 58 - HE3 LYS 119 far 0 71 0 - 8.2-10.4 Violated in 20 structures by 0.33 A. Peak 8040 from cnoeabs.peaks (0.82, 2.86, 41.91 ppm; 3.29 A): 2 out of 12 assignments used, quality = 0.96: QG1 VAL 115 + HE2 LYS 119 OK 87 99 100 88 1.9-4.0 7964/3.9=30, 7965/3.9=29...(9) QG1 VAL 115 + HE3 LYS 119 OK 66 99 75 88 3.2-4.5 7964/3.9=30, 7965/3.9=29...(9) HB2 ASN 118 - HE2 LYS 119 far 0 100 0 - 4.2-9.2 QD1 LEU 93 - HE3 LYS 119 far 0 99 0 - 5.3-7.9 HB2 ASN 118 - HE3 LYS 119 far 0 100 0 - 5.4-8.5 QD1 LEU 93 - HE2 LYS 119 far 0 99 0 - 5.8-7.6 QD1 LEU 111 - HE2 LYS 119 far 0 68 0 - 7.8-10.6 QD2 LEU 91 - HE3 LYS 119 far 0 99 0 - 8.3-9.8 QD2 LEU 114 - HE2 LYS 119 far 0 60 0 - 8.3-10.6 QD2 LEU 91 - HE2 LYS 119 far 0 99 0 - 8.4-10.3 QD1 LEU 111 - HE3 LYS 119 far 0 68 0 - 8.8-11.5 QD2 LEU 114 - HE3 LYS 119 far 0 60 0 - 8.9-10.8 Violated in 8 structures by 0.01 A. Peak 8041 from cnoeabs.peaks (7.59, 1.12, 21.17 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: H LYS 119 + QG2 VAL 120 OK 100 100 100 100 3.4-3.8 8027=97, 1522/1395=79...(13) H SER 113 - QG2 VAL 120 far 0 89 0 - 8.2-9.0 H ARG 57 - QG2 VAL 120 far 0 100 0 - 8.9-10.0 H GLU 56 - QG2 VAL 120 far 0 68 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 8042 from cnoeabs.peaks (8.17, 1.12, 21.17 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.98: H ASP 123 + QG2 VAL 120 OK 98 99 100 99 4.9-5.4 1809/5296=76...(6) Violated in 17 structures by 0.12 A. Peak 8043 from cnoeabs.peaks (1.29, 4.08, 64.53 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.71: QG2 THR 116 + HA VAL 120 OK 71 71 100 100 4.1-4.6 8440/3.0=71...(13) HG3 LYS 119 - HA VAL 120 far 0 65 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (1.39, 4.08, 64.53 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.98: QG2 THR 121 + HA VAL 120 OK 89 89 100 100 4.5-4.8 8087/3.2=80, 5308/3.6=74...(8) QB ALA 122 + HA VAL 120 OK 85 85 100 100 4.7-5.4 2.9/1803=77, 3.6/1809=69...(9) HB3 LEU 93 - HA VAL 120 far 5 97 5 - 5.6-6.8 HG LEU 59 - HA VAL 120 far 0 99 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 8045 from cnoeabs.peaks (1.91, 4.08, 64.53 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.65: HB2 LYS 119 + HA VAL 120 OK 65 65 100 100 4.3-4.5 8058/5296=82, ~612=61...(14) Violated in 0 structures by 0.00 A. Peak 8046 from cnoeabs.peaks (1.93, 1.03, 21.06 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.90: HB3 LYS 119 + QG1 VAL 120 OK 90 90 100 100 3.9-4.1 1.8/8031=62, 612/5290=54...(14) HB3 GLU 94 - QG1 VAL 120 far 0 68 0 - 6.0-7.5 HG LEU 58 - QG1 VAL 120 far 0 100 0 - 8.5-9.5 Violated in 20 structures by 0.10 A. Peak 8047 from cnoeabs.peaks (1.38, 1.03, 21.06 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 93 + QG1 VAL 120 OK 99 100 100 99 1.9-3.1 1.8/8179=66...(18) QG2 THR 121 + QG1 VAL 120 OK 93 99 95 98 4.2-4.4 8087/2.1=74, 8091/2.1=50...(10) QB ALA 122 - QG1 VAL 120 far 0 60 0 - 5.5-6.0 HG LEU 59 - QG1 VAL 120 far 0 87 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 8048 from cnoeabs.peaks (1.27, 1.03, 21.06 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 116 + QG1 VAL 120 OK 100 100 100 100 1.7-2.3 7987=82, 8054/2.1=65...(20) HG LEU 54 - QG1 VAL 120 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (0.75, 1.03, 21.06 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + QG1 VAL 120 OK 100 100 100 100 2.5-3.6 7605/2.1=68...(18) QD1 LEU 91 + QG1 VAL 120 OK 97 97 100 100 2.4-3.3 2.1/8370=57, 8373=52...(21) Violated in 0 structures by 0.00 A. Peak 8050 from cnoeabs.peaks (0.82, 1.03, 21.06 ppm; 3.23 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 91 + QG1 VAL 120 OK 99 99 100 100 3.0-4.0 8370=75, 8369/2.1=62...(19) QD1 LEU 93 + QG1 VAL 120 OK 99 99 100 99 2.9-4.1 8378/2.1=66...(20) QD1 LEU 59 - QG1 VAL 120 far 0 85 0 - 5.4-6.9 QG1 VAL 115 - QG1 VAL 120 far 0 99 0 - 6.1-6.6 HB2 ASN 118 - QG1 VAL 120 far 0 100 0 - 6.5-7.2 QD2 LEU 55 - QG1 VAL 120 far 0 71 0 - 7.3-8.7 QD2 LEU 114 - QG1 VAL 120 far 0 60 0 - 7.8-8.3 QD1 LEU 111 - QG1 VAL 120 far 0 68 0 - 9.1-10.8 Violated in 1 structures by 0.00 A. Peak 8051 from cnoeabs.peaks (0.83, 2.30, 31.75 ppm; 4.39 A): 1 out of 9 assignments used, quality = 0.96: QD2 LEU 91 + HB VAL 120 OK 96 96 100 100 2.0-3.2 8369/2.1=89, 8370/2.1=73...(19) QD1 LEU 93 - HB VAL 120 far 10 100 10 - 5.1-6.5 QD1 LEU 59 - HB VAL 120 far 0 93 0 - 5.4-7.3 QD1 LEU 59 - HB3 PRO 60 far 0 52 0 - 6.5-8.1 QD2 LEU 55 - HB3 PRO 60 far 0 44 0 - 8.0-9.4 HB2 ASN 118 - HB VAL 120 far 0 99 0 - 8.2-9.0 QD2 LEU 55 - HB VAL 120 far 0 83 0 - 8.5-10.2 QG1 VAL 115 - HB VAL 120 far 0 100 0 - 8.8-9.2 QD2 LEU 91 - HB3 PRO 60 far 0 55 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 8052 from cnoeabs.peaks (0.82, 1.12, 21.17 ppm; 3.06 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 91 + QG2 VAL 120 OK 99 99 100 100 1.8-1.9 8369=78, 8370/2.1=48...(21) QD1 LEU 93 + QG2 VAL 120 OK 64 99 65 100 3.3-4.6 8378=92, 7988/8054=50...(22) QD1 LEU 59 - QG2 VAL 120 far 4 85 5 - 3.8-5.3 HB2 ASN 118 - QG2 VAL 120 far 0 100 0 - 5.1-5.6 QD2 LEU 55 - QG2 VAL 120 far 0 71 0 - 6.0-7.3 QG1 VAL 115 - QG2 VAL 120 far 0 99 0 - 6.3-6.6 QD2 LEU 114 - QG2 VAL 120 far 0 60 0 - 6.8-7.4 QD1 LEU 111 - QG2 VAL 120 far 0 68 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 8053 from cnoeabs.peaks (0.75, 1.12, 21.17 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 91 + QG2 VAL 120 OK 99 100 100 99 1.7-1.9 2.1/8369=57...(24) QD2 LEU 93 + QG2 VAL 120 OK 99 99 100 99 2.3-3.5 7605=66, 2.1/8378=61...(21) QD1 LEU 114 - QG2 VAL 120 far 0 71 0 - 8.3-8.8 QD1 LEU 84 - QG2 VAL 120 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8054 from cnoeabs.peaks (1.27, 1.12, 21.17 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 116 + QG2 VAL 120 OK 100 100 100 100 2.6-3.1 7986=90, 8048/2.1=58...(18) HG LEU 54 - QG2 VAL 120 far 0 95 0 - 7.0-7.8 Violated in 13 structures by 0.06 A. Peak 8055 from cnoeabs.peaks (1.38, 1.12, 21.17 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 121 + QG2 VAL 120 OK 100 100 100 100 1.9-2.2 8087=95, 8091/2.1=39...(16) HB3 LEU 93 + QG2 VAL 120 OK 33 99 35 96 3.1-4.4 4508/8378=49...(17) HG LEU 59 - QG2 VAL 120 far 0 65 0 - 4.9-6.3 HB3 LEU 59 - QG2 VAL 120 far 0 65 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 8056 from cnoeabs.peaks (1.55, 1.12, 21.17 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.74: HG12 ILE 124 + QG2 VAL 120 OK 74 100 100 75 4.5-4.9 8088/8087=53...(3) Violated in 20 structures by 0.47 A. Peak 8057 from cnoeabs.peaks (1.76, 1.12, 21.17 ppm; 4.04 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 117 + QG2 VAL 120 OK 98 99 100 98 4.2-4.5 3.6/8060=63, 5157=46...(13) HB2 LEU 117 + QG2 VAL 120 OK 88 89 100 100 3.8-4.5 3.0/8060=75, 8068/2.1=57...(15) HB2 LEU 91 + QG2 VAL 120 OK 78 78 100 100 3.4-4.1 3.1/8369=70, 1.8/8365=49...(20) Violated in 0 structures by 0.00 A. Peak 8058 from cnoeabs.peaks (1.91, 1.12, 21.17 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.65: HB2 LYS 119 + QG2 VAL 120 OK 65 65 100 100 4.0-4.2 7990/8054=55...(11) HG LEU 58 - QG2 VAL 120 far 0 83 0 - 6.1-6.9 HG LEU 55 - QG2 VAL 120 far 0 63 0 - 7.3-8.8 Violated in 20 structures by 0.26 A. Peak 8059 from cnoeabs.peaks (3.84, 1.12, 21.17 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 119 + QG2 VAL 120 OK 100 100 100 100 4.6-4.7 3.6/1395=70, 3.0/8058=66...(14) HA THR 116 + QG2 VAL 120 OK 99 99 100 100 4.1-4.5 8061/2.1=90...(15) HA2 GLY 88 - QG2 VAL 120 far 0 63 0 - 6.6-7.3 HA3 GLY 88 - QG2 VAL 120 far 0 73 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8060 from cnoeabs.peaks (4.00, 1.12, 21.17 ppm; 3.21 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 117 + QG2 VAL 120 OK 97 97 100 99 1.9-2.6 7607/8378=39, 5136=39...(19) Violated in 0 structures by 0.00 A. Peak 8061 from cnoeabs.peaks (3.84, 1.03, 21.06 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.90: HA THR 116 + QG1 VAL 120 OK 90 95 100 95 3.4-3.9 3.2/8048=49...(16) HA LYS 119 - QG1 VAL 120 far 0 97 0 - 5.1-5.2 HA3 GLY 88 - QG1 VAL 120 far 0 60 0 - 7.8-8.6 HB2 SER 13 - QG1 VAL 120 far 0 63 0 - 9.8-11.5 Violated in 20 structures by 0.37 A. Peak 8063 from cnoeabs.peaks (1.39, 2.30, 31.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: QG2 THR 121 + HB VAL 120 OK 97 97 100 100 3.7-4.0 8087/2.1=93, 8091=83...(10) HB3 LEU 93 + HB VAL 120 OK 90 100 90 100 4.1-5.4 ~8179=63, ~8378=48...(18) QB ALA 122 - HB VAL 120 far 0 68 0 - 6.2-6.8 HG LEU 59 - HB VAL 120 far 0 92 0 - 6.5-8.9 HG LEU 59 - HB3 PRO 60 far 0 51 0 - 7.4-8.6 QG2 THR 121 - HB3 PRO 60 far 0 56 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 8064 from cnoeabs.peaks (4.39, 1.12, 21.17 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.97: HB THR 116 + QG2 VAL 120 OK 87 87 100 100 3.8-4.8 2.1/8054=95, ~8048=59...(13) HA THR 121 + QG2 VAL 120 OK 78 78 100 100 3.5-3.8 3.2/8087=73, 3.0/5926=69...(13) HA LEU 93 - QG2 VAL 120 far 0 99 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 8065 from cnoeabs.peaks (4.40, 4.08, 64.53 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.96: HA THR 121 + HA VAL 120 OK 96 96 100 100 4.6-4.7 3.6/1803=70...(17) HB THR 116 - HA VAL 120 far 0 63 0 - 6.9-7.4 HA LEU 93 - HA VAL 120 far 0 89 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 8066 from cnoeabs.peaks (4.39, 1.03, 21.06 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.96: HA LEU 93 + QG1 VAL 120 OK 85 96 95 93 3.7-5.0 3.0/8179=67, 3.0/8047=36...(7) HB THR 116 + QG1 VAL 120 OK 76 76 100 100 3.6-4.4 2.1/8048=91, 3.0/8061=75...(13) HA THR 121 - QG1 VAL 120 far 0 89 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 8067 from cnoeabs.peaks (4.52, 1.12, 21.17 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.94: HA LEU 91 + QG2 VAL 120 OK 94 95 100 100 3.5-4.2 4377/8369=82...(8) Violated in 0 structures by 0.00 A. Peak 8068 from cnoeabs.peaks (1.77, 1.03, 21.06 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.24: HB2 LEU 117 + QG1 VAL 120 OK 24 99 25 98 5.3-5.6 ~8060=52, ~6259=43...(12) HG LEU 117 - QG1 VAL 120 far 0 100 0 - 6.2-6.6 Violated in 20 structures by 1.03 A. Peak 8069 from cnoeabs.peaks (7.61, 1.03, 21.06 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.95: H LYS 119 + QG1 VAL 120 OK 95 95 100 100 4.1-4.6 1522/5290=77...(13) Violated in 13 structures by 0.03 A. Peak 8071 from cnoeabs.peaks (8.66, 1.38, 22.16 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.99: H VAL 120 + QG2 THR 121 OK 99 99 100 100 3.6-4.2 1395/8087=75...(10) H LEU 59 - QG2 THR 121 poor 19 97 20 - 4.2-6.4 H LEU 117 - QG2 THR 121 far 0 100 0 - 5.2-5.6 Violated in 2 structures by 0.00 A. Peak 8072 from cnoeabs.peaks (7.33, 1.38, 22.16 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 20 + QG2 THR 121 OK 100 100 100 100 3.9-4.4 4650=100, 2.5/8073=66...(8) Violated in 0 structures by 0.00 A. Peak 8073 from cnoeabs.peaks (6.80, 1.38, 22.16 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.98: HH2 TRP 20 + QG2 THR 121 OK 98 99 100 100 4.7-5.2 2.5/4650=80...(7) Violated in 17 structures by 0.10 A. Peak 8076 from cnoeabs.peaks (1.23, 4.41, 62.70 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: HG13 ILE 124 + HA THR 121 OK 93 93 100 100 3.4-3.7 8117=93, 2.1/8118=82...(12) HB3 LEU 111 - HA SER 113 far 0 40 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 8077 from cnoeabs.peaks (1.55, 4.41, 62.70 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 124 + HA THR 121 OK 100 100 100 100 2.0-2.1 1.8/8117=81, 2.1/8118=79...(14) HG3 LYS 109 - HA SER 113 far 0 45 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 8078 from cnoeabs.peaks (1.01, 4.41, 62.70 ppm; 4.26 A): 1 out of 7 assignments used, quality = 0.72: QD1 LEU 58 + HA THR 121 OK 72 97 75 99 4.9-5.4 8749/3.0=48...(13) QD2 LEU 58 - HA THR 121 far 4 87 5 - 5.1-6.4 QG1 VAL 120 - HA THR 121 far 0 85 0 - 5.4-5.5 QG1 VAL 120 - HA SER 113 far 0 33 0 - 6.5-7.0 QD2 LEU 101 - HA SER 113 far 0 32 0 - 8.0-9.0 QD1 LEU 58 - HA SER 113 far 0 42 0 - 8.1-9.0 QD1 LEU 101 - HA SER 113 far 0 25 0 - 9.1-10.3 Violated in 20 structures by 0.83 A. Peak 8079 from cnoeabs.peaks (0.90, 4.41, 62.70 ppm; 3.68 A): 2 out of 9 assignments used, quality = 0.97: QD1 ILE 124 + HA THR 121 OK 90 90 100 100 2.0-2.3 8118=69, 2.1/8117=55...(12) QD1 LEU 126 + HA THR 121 OK 70 100 90 78 3.6-5.5 ~8081=28, 8083/3.0=27...(9) QD2 LEU 59 - HA THR 121 poor 16 81 20 - 3.6-6.2 QD1 LEU 117 - HA THR 121 far 0 99 0 - 4.8-6.2 QG2 VAL 115 - HA SER 113 far 0 31 0 - 5.0-5.9 QD1 LEU 117 - HA SER 113 far 0 44 0 - 6.1-6.8 QD1 LEU 41 - HA SER 113 far 0 21 0 - 8.5-9.7 QD2 LEU 41 - HA SER 113 far 0 38 0 - 9.4-11.7 QD2 LEU 59 - HA SER 113 far 0 31 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8081 from cnoeabs.peaks (1.60, 4.56, 69.65 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.63: HG LEU 126 + HB THR 121 OK 63 99 100 63 3.4-4.2 2.1/8083=38, ~8079=16...(5) HB3 LEU 126 - HB THR 121 far 0 100 0 - 5.4-6.7 HB2 LEU 126 - HB THR 121 far 0 100 0 - 5.5-6.8 HB2 LEU 59 - HB THR 121 far 0 81 0 - 6.2-9.7 HG2 ARG 57 - HB THR 121 far 0 76 0 - 8.7-11.5 Violated in 8 structures by 0.04 A. Peak 8082 from cnoeabs.peaks (1.00, 4.56, 69.65 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 58 + HB THR 121 OK 99 100 100 99 3.2-4.0 2.1/8748=64, 7062/2.1=45...(13) QD2 LEU 58 + HB THR 121 OK 98 99 100 100 3.2-4.5 8748=84, 6367/2.1=75...(12) QG1 VAL 120 - HB THR 121 far 0 60 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 8083 from cnoeabs.peaks (0.91, 4.56, 69.65 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 126 + HB THR 121 OK 84 100 100 84 2.3-4.5 2.1/8081=65, 8079/3.0=26...(6) QD1 ILE 124 + HB THR 121 OK 80 81 100 100 2.9-3.2 8119=69, 8120/2.1=60...(15) QD1 LEU 117 - HB THR 121 far 15 100 15 - 4.3-5.5 QD2 LEU 59 - HB THR 121 lone 1 68 70 1 3.0-5.8 QD1 LEU 55 - HB THR 121 far 0 65 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (0.92, 1.38, 22.16 ppm; 2.78 A): 1 out of 5 assignments used, quality = 0.74: QD1 LEU 117 + QG2 THR 121 OK 74 98 100 76 1.9-3.0 2.1/8089=33, 2.1/8014=29...(8) QD1 LEU 126 - QG2 THR 121 poor 17 97 35 50 3.5-5.0 ~8081=19, 8083/2.1=17...(7) QD1 LEU 55 - QG2 THR 121 far 0 89 0 - 3.9-5.6 QD1 ILE 63 - QG2 THR 121 far 0 76 0 - 7.8-9.4 QG2 VAL 115 - QG2 THR 121 far 0 99 0 - 7.9-8.5 Violated in 14 structures by 0.14 A. Peak 8085 from cnoeabs.peaks (0.74, 1.38, 22.16 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 91 + QG2 THR 121 OK 76 100 100 76 2.6-3.4 8371=29, 8372/8087=24...(9) QD2 LEU 93 - QG2 THR 121 far 0 90 0 - 4.6-5.8 QD1 LEU 114 - QG2 THR 121 far 0 92 0 - 8.5-8.9 QG2 ILE 63 - QG2 THR 121 far 0 78 0 - 9.6-11.4 Violated in 11 structures by 0.04 A. Peak 8086 from cnoeabs.peaks (1.02, 1.38, 22.16 ppm; 2.94 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 58 + QG2 THR 121 OK 90 92 100 98 1.8-1.9 2.1/6367=51, 7062=32...(19) QD2 LEU 58 + QG2 THR 121 OK 72 76 100 94 2.2-3.5 6367=51, 8748/2.1=29...(13) QG1 VAL 120 - QG2 THR 121 far 0 93 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 8087 from cnoeabs.peaks (1.11, 1.38, 22.16 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 120 + QG2 THR 121 OK 97 97 100 99 1.9-2.2 8055=73, 2.1/8091=40...(16) QD2 LEU 117 - QG2 THR 121 far 8 78 10 - 4.0-4.8 QG2 THR 62 - QG2 THR 121 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 8088 from cnoeabs.peaks (1.56, 1.38, 22.16 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.96: HG12 ILE 124 + QG2 THR 121 OK 96 97 100 100 3.9-4.4 2.1/8120=77...(14) HG2 ARG 57 - QG2 THR 121 far 0 89 0 - 7.4-8.9 Violated in 20 structures by 0.31 A. Peak 8089 from cnoeabs.peaks (1.78, 1.38, 22.16 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.92: HG LEU 117 + QG2 THR 121 OK 92 93 100 99 3.2-3.9 2.1/8084=76, 2.1/8014=64...(9) HB2 LEU 117 - QG2 THR 121 far 15 100 15 - 4.5-5.4 HB3 GLU 56 - QG2 THR 121 far 0 90 0 - 8.6-10.1 HB2 PRO 60 - QG2 THR 121 far 0 65 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8090 from cnoeabs.peaks (1.89, 1.38, 22.16 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.91: HB2 LEU 58 + QG2 THR 121 OK 91 92 100 99 2.2-4.2 3.1/6367=72, 1.8/8306=54...(12) HB2 LYS 119 - QG2 THR 121 far 0 100 0 - 5.3-6.1 HG LEU 55 - QG2 THR 121 far 0 100 0 - 6.5-8.3 HB2 ARG 92 - QG2 THR 121 far 0 97 0 - 8.5-9.6 Violated in 1 structures by 0.00 A. Peak 8091 from cnoeabs.peaks (2.28, 1.38, 22.16 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.85: HB VAL 120 + QG2 THR 121 OK 85 85 100 100 3.7-4.0 2.1/8087=92, 4.4/5308=53...(10) HB2 CYS 87 - QG2 THR 121 far 0 97 0 - 6.1-7.6 HG2 GLN 16 - QG2 THR 121 far 0 68 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 8092 from cnoeabs.peaks (3.54, 1.38, 22.16 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.98: HA ASN 118 + QG2 THR 121 OK 98 98 100 100 1.9-3.8 6262/5308=73...(13) HD2 PRO 60 - QG2 THR 121 far 0 97 0 - 6.2-8.3 HA LEU 51 - QG2 THR 121 far 0 83 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8093 from cnoeabs.peaks (4.01, 1.38, 22.16 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.83: HA LEU 117 + QG2 THR 121 OK 83 83 100 100 3.0-4.1 8060/8087=75...(11) Violated in 0 structures by 0.00 A. Peak 8094 from cnoeabs.peaks (8.64, 1.41, 18.59 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.99: H VAL 120 + QB ALA 122 OK 99 99 100 100 4.4-5.1 1797/1402=92...(8) H LEU 117 - QB ALA 122 far 0 90 0 - 7.5-8.3 H LEU 59 - QB ALA 89 far 0 42 0 - 8.1-9.3 H ASN 106 - QB ALA 98 far 0 53 0 - 8.2-8.6 H LEU 59 - QB ALA 122 far 0 78 0 - 9.4-11.8 Violated in 2 structures by 0.01 A. Peak 8095 from cnoeabs.peaks (7.75, 4.27, 53.98 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.71: H ILE 124 + HA ALA 122 OK 63 65 100 96 3.7-4.4 8111=65, 4.6/629=58...(4) H LEU 126 + HA ALA 122 OK 22 60 100 37 3.2-4.1 4.6/8458=36 H LEU 91 - HA ALA 89 poor 12 32 100 38 4.9-5.2 1494/2.9=37 H ASN 118 - HA ALA 122 far 0 89 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 8098 from cnoeabs.peaks (3.74, 1.41, 18.59 ppm; 4.79 A): 3 out of 5 assignments used, quality = 0.87: HA CYS 87 + QB ALA 89 OK 56 56 100 99 4.5-4.8 1711/2.9=79, 430/4.8=60...(10) HB3 SER 90 + QB ALA 89 OK 53 56 100 96 3.6-3.9 3.0/7571=70, 1721/3.6=60...(9) HA3 GLY 86 + QB ALA 89 OK 38 39 100 99 2.3-2.8 7512=59, 1714/2.9=58...(9) HA GLU 73 - QB ALA 98 far 0 58 0 - 6.8-8.8 HB3 SER 13 - QB ALA 122 far 0 85 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 8101 from cnoeabs.peaks (1.40, 2.75, 40.70 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 122 + HB2 ASP 123 OK 91 93 100 98 4.2-5.1 3.6/1407=82, 8103/1.8=74...(4) QG2 THR 121 - HB2 ASP 123 far 0 78 0 - 5.9-7.7 HB3 LEU 93 - HB2 ASP 123 far 0 90 0 - 9.1-11.8 Violated in 18 structures by 0.13 A. Peak 8103 from cnoeabs.peaks (1.39, 2.66, 40.70 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.84: QB ALA 122 + HB3 ASP 123 OK 84 85 100 99 3.8-5.4 3.6/1408=89, 8101/1.8=84...(4) QG2 THR 121 - HB3 ASP 123 far 0 89 0 - 6.3-6.8 HB3 LEU 93 - HB3 ASP 123 far 0 97 0 - 9.3-11.1 Violated in 2 structures by 0.03 A. Peak 8105 from cnoeabs.peaks (1.58, 2.66, 40.70 ppm; 5.28 A): 1 out of 6 assignments used, quality = 0.59: HG12 ILE 124 + HB3 ASP 123 OK 59 68 100 87 4.5-5.1 4.9/636=66, 8100/1408=62 HD2 LYS 119 - HB3 ASP 123 far 0 87 0 - 6.4-10.1 HG LEU 126 - HB3 ASP 123 far 0 89 0 - 7.3-8.3 HD3 LYS 119 - HB3 ASP 123 far 0 85 0 - 7.4-9.6 HB2 LEU 126 - HB3 ASP 123 far 0 73 0 - 7.8-9.8 HB3 LEU 126 - HB3 ASP 123 far 0 71 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8106 from cnoeabs.peaks (7.67, 0.89, 13.31 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.98: H ALA 122 + QD1 ILE 124 OK 86 87 100 99 5.0-5.3 3.6/8118=79, 627/8120=79...(4) H THR 121 + QD1 ILE 124 OK 83 83 100 100 4.1-4.5 3.0/8118=87, 4.0/8120=78...(10) Violated in 0 structures by 0.00 A. Peak 8112 from cnoeabs.peaks (1.42, 4.14, 62.07 ppm; 5.41 A): 1 out of 7 assignments used, quality = 0.50: QB ALA 98 + HA SER 78 OK 50 62 100 81 5.1-5.8 8536/6114=55...(4) HD2 LYS 65 - HA SER 78 far 2 39 5 - 6.2-11.3 QB ALA 122 - HA ILE 124 far 0 99 0 - 6.6-6.8 HD3 LYS 65 - HA SER 78 far 0 39 0 - 7.0-12.5 HB2 LEU 51 - HA SER 78 far 0 62 0 - 9.1-9.9 HG LEU 59 - HA ILE 124 far 0 89 0 - 9.5-12.2 HB3 LEU 91 - HA ILE 124 far 0 97 0 - 9.6-11.0 Violated in 9 structures by 0.06 A. Peak 8113 from cnoeabs.peaks (1.43, 1.98, 38.44 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 122 + HB ILE 124 OK 76 90 95 88 5.7-6.0 8107/1411=85, ~8106=19 HG LEU 59 - HB ILE 124 far 0 65 0 - 6.9-10.5 HB3 LEU 91 - HB ILE 124 far 0 100 0 - 8.7-10.3 Violated in 20 structures by 0.82 A. Peak 8114 from cnoeabs.peaks (1.36, 1.98, 38.44 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.89: QG2 THR 121 + HB ILE 124 OK 89 89 100 100 3.9-5.5 8108/1411=76...(13) HB3 LEU 59 - HB ILE 124 far 0 96 0 - 8.2-12.3 Violated in 16 structures by 0.23 A. Peak 8115 from cnoeabs.peaks (1.38, 0.96, 17.23 ppm; 3.83 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 121 - QG2 ILE 124 far 10 100 10 - 4.2-5.7 HG LEU 59 - QG2 ILE 124 far 0 65 0 - 5.8-8.8 HB3 LEU 59 - QG2 ILE 124 far 0 65 0 - 6.1-9.9 Violated in 20 structures by 1.31 A. Peak 8117 from cnoeabs.peaks (4.41, 1.24, 27.37 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HA THR 121 + HG13 ILE 124 OK 100 100 100 100 3.4-3.7 8076=77, 8077/1.8=73...(12) Violated in 0 structures by 0.00 A. Peak 8118 from cnoeabs.peaks (4.40, 0.89, 13.31 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.96: HA THR 121 + QD1 ILE 124 OK 96 96 100 100 2.0-2.3 5303/8120=62...(12) HB THR 116 - QD1 ILE 124 far 0 63 0 - 8.8-10.0 HA LEU 93 - QD1 ILE 124 far 0 89 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (4.56, 0.89, 13.31 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: HB THR 121 + QD1 ILE 124 OK 100 100 100 100 2.9-3.2 2.1/8120=80, 3.0/8118=60...(15) Violated in 0 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (1.38, 0.89, 13.31 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 121 + QD1 ILE 124 OK 99 100 100 99 2.5-3.5 8088/2.1=60, 2.1/8119=57...(15) HG LEU 59 - QD1 ILE 124 far 0 65 0 - 4.5-6.5 HB3 LEU 59 - QD1 ILE 124 far 0 65 0 - 5.5-7.9 HB3 LEU 93 - QD1 ILE 124 far 0 99 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.05, 0.89, 13.31 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 120 - QD1 ILE 124 far 0 81 0 - 4.8-5.4 Violated in 20 structures by 1.44 A. Peak 8122 from cnoeabs.peaks (2.75, 4.14, 62.07 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: HB2 ASP 123 + HA ILE 124 OK 98 100 100 99 4.0-5.2 635/3.0=86, ~636=63...(4) Violated in 3 structures by 0.02 A. Peak 8123 from cnoeabs.peaks (4.41, 1.98, 38.44 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA THR 121 + HB ILE 124 OK 100 100 100 100 2.4-3.6 8125/2.1=80...(13) Violated in 0 structures by 0.00 A. Peak 8124 from cnoeabs.peaks (3.94, 0.96, 17.23 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.99: HA3 GLY 125 + QG2 ILE 124 OK 90 90 100 100 3.8-4.3 3.0/640=78, ~639=47...(14) HA2 GLY 125 + QG2 ILE 124 OK 90 90 100 100 4.8-5.0 3.0/640=78, ~639=47...(14) HB THR 62 - QG2 ILE 124 far 0 78 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (4.40, 0.96, 17.23 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: HA THR 121 + QG2 ILE 124 OK 99 99 100 100 3.7-4.3 8118/3.2=70, 8123/2.1=68...(12) Violated in 0 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (4.43, 1.55, 27.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.87: HA THR 121 + HG12 ILE 124 OK 87 87 100 100 2.0-2.1 8077=87, 8117/1.8=73...(13) Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (6.89, 7.55, 120.30 ppm; 6.14 A): 1 out of 1 assignment used, quality = 0.97: HZ3 TRP 20 + HE3 TRP 20 OK 97 97 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 8132 from cnoeabs.peaks (7.29, 7.12, 131.33 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HZ PHE 40 + QD PHE 40 OK 97 97 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (4.13, 7.25, 130.94 ppm; 4.90 A): 3 out of 7 assignments used, quality = 0.99: HA ALA 98 + QE PHE 96 OK 93 93 100 100 2.7-3.3 7657=70, 1729/4704=53...(21) HB2 SER 113 + QE PHE 96 OK 71 72 100 99 2.3-4.0 ~4708=65, 1.8/4705=62...(12) HA PRO 37 + QE PHE 40 OK 34 53 65 100 5.4-6.4 6699/2.2=80, 5998/4.4=62...(8) HA GLU 28 - QE PHE 40 far 0 33 0 - 5.8-7.5 HA PHE 83 - QE PHE 96 far 0 82 0 - 6.5-7.6 HA ASN 108 - QE PHE 96 far 0 89 0 - 8.5-9.2 HA3 GLY 25 - QE PHE 40 far 0 45 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (1.27, 7.25, 130.94 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 80 + QE PHE 96 OK 95 95 100 100 2.0-2.9 4711/2.2=85...(25) QD1 ILE 80 + QE PHE 96 OK 94 95 100 100 3.3-4.3 7418/7727=64...(22) HG3 LYS 32 - QE PHE 40 far 0 56 0 - 6.9-10.8 QG2 THR 19 - QE PHE 40 far 0 54 0 - 7.0-8.7 HG LEU 54 - QE PHE 96 far 0 83 0 - 7.9-9.0 QG2 THR 116 - QE PHE 96 far 0 94 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 8135 from cnoeabs.peaks (1.01, 7.25, 130.94 ppm; 4.78 A): 4 out of 8 assignments used, quality = 0.94: QD2 LEU 101 + QE PHE 96 OK 74 74 100 100 1.9-2.9 4729/2.2=92, 2.1/8744=85...(20) QD1 LEU 101 + QE PHE 96 OK 60 60 100 100 3.7-4.9 2.1/7727=83, 8744=66...(17) QG1 VAL 18 + QE PHE 40 OK 31 31 100 100 1.9-3.9 ~6351=67, ~4668=64...(13) HB3 LEU 27 + QE PHE 40 OK 23 58 40 99 4.7-6.3 3.1/8410=58, 3.1/6534=52...(10) QD1 LEU 101 - QE PHE 40 far 0 33 0 - 8.5-9.6 QD2 LEU 101 - QE PHE 40 far 0 42 0 - 9.2-10.1 QD1 LEU 58 - QE PHE 96 far 0 90 0 - 9.2-10.2 QG1 VAL 120 - QE PHE 96 far 0 76 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 8136 from cnoeabs.peaks (0.63, 7.25, 130.94 ppm; 4.58 A): 2 out of 9 assignments used, quality = 0.95: QD1 LEU 51 + QE PHE 96 OK 94 94 100 100 3.0-4.1 4732/2.2=73, 6941=68...(11) QD1 LEU 45 + QE PHE 96 OK 27 74 85 43 4.7-6.8 7707/8744=28...(4) QD1 LEU 21 - QE PHE 40 poor 8 28 100 30 4.1-5.3 6414/6534=11...(4) QD1 LEU 45 - QE PHE 40 far 0 42 0 - 5.9-7.5 QG2 VAL 26 - QE PHE 40 far 0 59 0 - 6.8-7.6 QD1 LEU 21 - QE PHE 96 far 0 52 0 - 7.8-9.0 QG1 VAL 26 - QE PHE 40 far 0 51 0 - 9.0-9.9 QG2 VAL 26 - QE PHE 96 far 0 95 0 - 9.5-10.3 QD1 LEU 51 - QE PHE 40 far 0 58 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8137 from cnoeabs.peaks (0.13, 7.25, 130.94 ppm; 4.85 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 110 + QE PHE 96 OK 94 94 100 100 2.6-3.3 2.1/4727=86, 7857/2.2=84...(28) QD2 LEU 84 + QE PHE 96 OK 94 94 100 100 2.0-2.9 2.1/4724=86, ~4731=60...(20) QD2 LEU 51 + QE PHE 96 OK 69 69 100 100 3.1-3.9 2.1/4725=84, ~4732=69...(14) QG1 VAL 110 - QE PHE 40 far 0 59 0 - 8.9-9.9 QD2 LEU 51 - QE PHE 40 far 0 39 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (7.19, 6.75, 127.53 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 107 + HZ PHE 107 OK 99 99 100 100 3.8-3.8 3.8=100 QE PHE 40 - HZ PHE 107 far 0 61 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 8148 from cnoeabs.peaks (1.80, 2.89, 39.63 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: HB2 PRO 37 + HB2 PHE 40 OK 96 96 100 100 3.1-5.9 2.3/5998=96, ~6000=74...(8) HB3 GLN 105 + HB2 ASP 100 OK 76 76 100 100 3.6-3.9 1.8/7782=89, 7695/3.0=73...(10) HB2 LYS 32 - HB2 PHE 40 far 0 96 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 8149 from cnoeabs.peaks (2.76, 3.12, 39.63 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 108 - HB3 ASP 100 far 0 57 0 - 9.1-9.9 Violated in 20 structures by 4.73 A. Peak 8150 from cnoeabs.peaks (0.00, 3.12, 39.63 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 110 + HB3 ASP 100 OK 93 93 100 99 3.0-4.9 6743/1.8=76, 7698/498=67...(7) Violated in 0 structures by 0.00 A. Peak 8151 from cnoeabs.peaks (8.60, 2.89, 39.63 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: H VAL 18 - HB2 PHE 40 far 0 92 0 - 7.0-9.9 H ILE 34 - HB2 PHE 40 far 0 94 0 - 7.8-8.9 Violated in 20 structures by 2.35 A. Peak 8152 from cnoeabs.peaks (7.19, 0.99, 22.75 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 107 + QD1 LEU 101 OK 100 100 100 100 2.7-3.3 4807=99, 2.2/4794=69...(17) Violated in 0 structures by 0.00 A. Peak 8153 from cnoeabs.peaks (0.55, 1.03, 27.12 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 45 + QD2 LEU 101 OK 100 100 100 100 2.7-3.7 8154/2.1=62, 3.1/8742=46...(20) QD2 LEU 77 - QD2 LEU 101 far 13 87 15 - 4.7-5.8 QG1 VAL 50 - QD2 LEU 101 far 0 96 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (0.56, 0.99, 22.75 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 45 + QD1 LEU 101 OK 99 99 100 100 2.9-4.4 8153/2.1=78, 3.1/6840=65...(17) QD2 LEU 77 - QD1 LEU 101 far 0 97 0 - 5.6-6.5 QG1 VAL 50 - QD1 LEU 101 far 0 100 0 - 6.6-7.5 Violated in 4 structures by 0.01 A. Peak 8155 from cnoeabs.peaks (2.98, 2.64, 33.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.83: HB3 TYR 102 + HG2 GLN 103 OK 83 83 100 100 3.2-3.5 2.5/7761=91, ~7762=68...(7) Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (1.76, 3.86, 46.42 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.98: HG2 GLN 42 + HA3 GLY 104 OK 98 100 100 98 3.5-5.6 8157/1.8=76, 3.5/6798=63...(6) HB3 LYS 46 - HA3 GLY 104 far 0 97 0 - 7.3-9.2 HB2 LEU 45 - HA3 GLY 104 far 0 98 0 - 8.2-9.5 HD2 LYS 109 - HA3 GLY 104 far 0 100 0 - 9.5-10.8 Violated in 4 structures by 0.04 A. Peak 8157 from cnoeabs.peaks (1.76, 3.71, 46.42 ppm; 5.60 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 42 + HA2 GLY 104 OK 99 100 100 99 2.7-5.8 8156/1.8=87, ~6799=71...(5) HB3 LYS 46 - HA2 GLY 104 far 0 97 0 - 7.2-9.2 HB2 LEU 45 - HA2 GLY 104 far 0 98 0 - 7.3-8.5 HD2 LYS 109 - HA2 GLY 104 far 0 100 0 - 8.0-9.4 HD3 LYS 109 - HA2 GLY 104 far 0 100 0 - 8.6-10.5 Violated in 3 structures by 0.02 A. Peak 8158 from cnoeabs.peaks (7.19, 1.21, 40.93 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 107 + HB3 LEU 111 OK 100 100 100 100 2.9-3.9 4806=100, 2.2/4793=97...(14) HE ARG 81 - HB2 LEU 77 far 8 51 15 - 5.8-9.4 QD TYR 67 - HB2 LEU 77 far 0 51 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 8160 from cnoeabs.peaks (4.33, 0.80, 24.39 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HB THR 17 + QD1 LEU 111 OK 100 100 100 100 2.9-3.7 2.1/8166=86, 6334=68...(9) HB3 SER 113 - QD1 LEU 111 far 0 63 0 - 5.8-7.1 HA PHE 40 - QD1 LEU 111 far 0 96 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 8161 from cnoeabs.peaks (4.33, 0.73, 24.77 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.52: HB THR 17 + QD2 LEU 111 OK 39 100 40 97 4.2-5.8 8160/2.1=75, ~8166=56...(8) HB THR 17 + HG LEU 111 OK 22 76 30 97 4.2-6.2 8160/2.1=74, ~8166=55...(8) HB3 SER 113 - QD2 LEU 93 far 0 41 0 - 5.6-6.6 HB3 SER 113 - QD2 LEU 111 far 0 63 0 - 6.9-8.1 HB3 SER 113 - HG LEU 111 far 0 40 0 - 7.4-8.4 HA PHE 40 - QD2 LEU 111 far 0 96 0 - 8.5-10.1 Violated in 17 structures by 0.45 A. Peak 8162 from cnoeabs.peaks (5.04, 0.80, 24.39 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 17 + QD1 LEU 111 OK 99 100 100 99 2.5-3.9 3.0/8166=73, 2.8/8160=63...(8) Violated in 0 structures by 0.00 A. Peak 8163 from cnoeabs.peaks (5.04, 0.73, 24.77 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: HG1 THR 17 + QD2 LEU 111 OK 98 98 100 100 3.9-5.3 8162/2.1=88, ~8166=57...(9) HG1 THR 17 + HG LEU 111 OK 71 72 100 100 3.3-5.2 8162/2.1=87, ~8166=56...(9) Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (0.13, 0.80, 24.39 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + QD1 LEU 111 OK 99 99 100 100 3.8-5.0 4798/7890=81...(9) QD2 LEU 51 - QD1 LEU 111 far 0 63 0 - 6.1-7.3 QD2 LEU 84 - QD1 LEU 111 far 0 99 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (0.13, 0.73, 24.77 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.53: QD2 LEU 84 + QD2 LEU 93 OK 53 77 100 68 4.9-5.4 7548/8522=24...(5) QG1 VAL 110 - QD2 LEU 111 far 5 100 5 - 4.9-6.0 QG1 VAL 110 - HG LEU 111 far 0 76 0 - 6.0-7.0 QD2 LEU 51 - QD2 LEU 93 far 0 53 0 - 6.7-7.2 QG1 VAL 110 - QD2 LEU 93 far 0 77 0 - 7.5-8.6 QD2 LEU 51 - QD2 LEU 111 far 0 78 0 - 7.7-8.8 QD2 LEU 51 - HG LEU 111 far 0 52 0 - 8.3-10.2 QD2 LEU 84 - QD2 LEU 111 far 0 100 0 - 9.0-10.2 Violated in 20 structures by 0.42 A. Peak 8166 from cnoeabs.peaks (1.34, 0.80, 24.39 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.89: QG2 THR 17 + QD1 LEU 111 OK 89 95 100 94 2.8-3.7 2.1/8160=48...(11) HG3 LYS 119 - QD1 LEU 111 far 0 78 0 - 7.2-11.4 QB ALA 43 - QD1 LEU 111 far 0 99 0 - 7.7-9.6 QG2 THR 23 - QD1 LEU 111 far 0 71 0 - 9.4-10.5 Violated in 4 structures by 0.04 A. Peak 8167 from cnoeabs.peaks (1.34, 0.73, 24.77 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.24: HG CYS 87 + QD2 LEU 93 OK 24 39 80 78 2.8-4.7 ~8523=19, 3.4/7541=19...(11) QG2 THR 17 - HG LEU 111 poor 17 67 25 - 4.0-6.0 QG2 THR 17 - QD2 LEU 111 far 5 95 5 - 4.2-5.8 HB3 LEU 59 - QD2 LEU 93 far 0 77 0 - 7.5-9.0 HG3 LYS 119 - QD2 LEU 93 far 0 53 0 - 8.1-9.9 QB ALA 43 - QD2 LEU 111 far 0 99 0 - 8.3-9.7 QG2 THR 17 - QD2 LEU 93 far 0 68 0 - 8.4-9.1 HG3 LYS 119 - QD2 LEU 111 far 0 78 0 - 9.0-12.2 HG3 LYS 119 - HG LEU 111 far 0 52 0 - 9.0-12.9 Violated in 12 structures by 0.41 A. Peak 8168 from cnoeabs.peaks (2.00, 0.92, 22.11 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.81: HG LEU 114 + QG2 VAL 115 OK 81 87 100 94 4.2-4.3 1356/7558=52...(8) HB2 LEU 41 - QG2 VAL 115 far 0 92 0 - 7.1-8.0 HB2 MET 11 - QG2 VAL 115 far 0 96 0 - 7.2-10.3 HB2 GLU 94 - QG2 VAL 115 far 0 100 0 - 8.5-10.1 HG LEU 45 - QG2 VAL 115 far 0 68 0 - 8.7-9.8 Violated in 19 structures by 0.04 A. Peak 8169 from cnoeabs.peaks (1.47, 0.92, 22.11 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.93: QB ALA 14 + QG2 VAL 115 OK 83 99 90 93 4.2-5.3 6306/7977=58...(8) HB3 LEU 114 + QG2 VAL 115 OK 61 63 100 97 4.5-4.7 3.0/8168=63, 4.6/5113=56...(7) HG2 LYS 119 - QG2 VAL 115 far 0 96 0 - 5.3-7.1 HB2 LEU 93 - QG2 VAL 115 far 0 99 0 - 8.2-9.3 HG LEU 93 - QG2 VAL 115 far 0 83 0 - 8.7-9.7 HG2 LYS 109 - QG2 VAL 115 far 0 99 0 - 8.7-9.5 HB3 LEU 45 - QG2 VAL 115 far 0 78 0 - 9.4-10.4 Violated in 5 structures by 0.01 A. Peak 8170 from cnoeabs.peaks (2.86, 1.27, 22.69 ppm; 4.93 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 119 + QG2 THR 116 OK 100 100 100 100 2.9-4.9 8039/8048=75...(16) HE2 LYS 119 + QG2 THR 116 OK 100 100 100 100 3.4-4.6 4.9/7990=57, 8606=51...(15) Violated in 0 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (8.54, 1.27, 22.69 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H GLU 94 + QG2 THR 116 OK 100 100 100 100 2.9-4.7 7615=92, 464/7988=75...(6) Violated in 2 structures by 0.01 A. Peak 8172 from cnoeabs.peaks (0.81, 1.46, 24.55 ppm; 5.14 A): 2 out of 7 assignments used, quality = 0.94: QG1 VAL 115 + HG2 LYS 119 OK 89 89 100 100 2.8-4.6 7965=88, 7964/1.8=86...(12) HB2 ASN 118 + HG2 LYS 119 OK 47 98 60 80 3.2-6.5 5912/1385=73, 8174/1.8=25 QD1 ILE 22 - HG3 LYS 31 far 8 84 10 - 5.7-9.5 QD1 LEU 93 - HG2 LYS 119 far 0 90 0 - 7.1-9.1 QD1 LEU 111 - HG2 LYS 119 far 0 90 0 - 7.9-11.1 HG13 ILE 22 - HG3 LYS 31 far 0 59 0 - 8.3-13.1 QD2 LEU 91 - HG2 LYS 119 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8174 from cnoeabs.peaks (0.82, 1.32, 24.55 ppm; 5.67 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 115 + HG3 LYS 119 OK 97 97 100 100 2.7-5.0 7965/1.8=96, 7964=96...(10) HB2 ASN 118 + HG3 LYS 119 OK 57 100 65 87 4.6-7.0 5912/1386=80...(3) QD1 LEU 93 - HG3 LYS 119 far 0 97 0 - 6.8-9.0 QD1 LEU 111 - HG3 LYS 119 far 0 78 0 - 7.2-11.4 QD2 LEU 91 - HG3 LYS 119 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 8175 from cnoeabs.peaks (2.37, 2.98, 38.58 ppm; 5.37 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 15 + HB2 ASN 12 OK 99 100 100 99 2.0-4.5 3.0/6284=82, ~6285=61...(5) HG2 MET 11 - HB2 ASN 12 poor 16 98 35 47 4.1-8.7 13/4.0=46 HG3 GLN 16 - HB2 ASN 12 poor 16 63 25 - 5.3-9.2 HB VAL 18 - HB2 ASN 12 far 0 97 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 8176 from cnoeabs.peaks (2.25, 2.88, 38.58 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 15 + HB3 ASN 12 OK 99 100 100 99 2.0-3.9 1930/6285=79...(5) HG3 GLU 38 - HB3 ASN 12 lone 7 99 50 13 3.6-7.7 6286/3.5=7, ~6286=3, ~6726=2 HG2 GLU 38 - HB3 ASN 12 lone 3 99 25 13 4.3-8.6 ~6286=6, 6286/3.5=4, ~6726=2 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (1.46, 1.12, 21.17 ppm; 3.71 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 93 - QG2 VAL 120 far 5 99 5 - 4.1-5.4 HB3 LEU 58 - QG2 VAL 120 far 0 63 0 - 5.1-6.0 HG2 LYS 119 - QG2 VAL 120 far 0 100 0 - 5.5-6.3 QB ALA 89 - QG2 VAL 120 far 0 85 0 - 7.3-8.2 HG LEU 24 - QG2 VAL 120 far 0 98 0 - 9.3-10.1 Violated in 20 structures by 0.76 A. Peak 8179 from cnoeabs.peaks (1.47, 1.03, 21.06 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 93 + QG1 VAL 120 OK 98 99 100 99 2.7-4.0 7609/7987=45...(17) HG LEU 91 - QG1 VAL 120 far 4 89 5 - 4.5-5.3 HG LEU 93 - QG1 VAL 120 far 4 83 5 - 4.4-5.4 HG2 LYS 119 - QG1 VAL 120 far 0 96 0 - 5.5-6.0 HB3 LEU 58 - QG1 VAL 120 far 0 92 0 - 7.7-8.6 HB3 LEU 114 - QG1 VAL 120 far 0 63 0 - 8.9-9.5 Violated in 15 structures by 0.09 A. Peak 8180 from cnoeabs.peaks (7.78, 4.41, 62.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H ILE 124 + HA THR 121 OK 100 100 100 100 2.8-3.4 8110=99, 1414/8117=63...(9) Violated in 0 structures by 0.00 A. Peak 8181 from cnoeabs.peaks (2.29, 4.22, 60.97 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.79: HG2 GLN 16 + HA SER 13 OK 79 94 85 99 3.7-6.9 1.8/8182=76, 3.0/5947=63...(7) HG3 GLU 56 - HA VAL 26 far 0 76 0 - 8.9-9.7 Violated in 14 structures by 0.34 A. Peak 8182 from cnoeabs.peaks (2.39, 4.22, 60.97 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 16 + HA SER 13 OK 99 99 100 100 2.7-5.6 1.8/8181=83, 3.0/5947=66...(8) HG2 MET 11 - HA SER 13 far 9 89 10 - 4.4-9.7 HG2 GLU 15 - HA SER 13 far 3 66 5 - 5.6-7.7 Violated in 3 structures by 0.06 A. Peak 8184 from cnoeabs.peaks (0.17, 3.87, 63.11 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.90: QD1 ILE 34 + HA THR 33 OK 90 94 100 96 4.5-4.7 2622/3.6=77, 2.1/6293=62...(6) QD1 ILE 34 - HB2 SER 35 far 0 91 0 - 6.5-8.1 QD1 ILE 34 - HB2 SER 13 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 8185 from cnoeabs.peaks (1.62, 3.81, 63.22 ppm; 4.77 A): 1 out of 9 assignments used, quality = 0.97: HG2 PRO 30 + HB2 SER 29 OK 97 99 100 98 4.8-5.1 8243/3.0=70, ~6571=55...(5) HD3 LYS 31 - HB2 SER 29 far 10 100 10 - 4.4-9.9 HD3 LYS 31 - HB3 SER 29 far 10 100 10 - 5.5-10.2 HD2 LYS 31 - HB2 SER 29 far 5 100 5 - 5.4-10.5 HG2 PRO 30 - HB3 SER 29 far 0 99 0 - 6.1-6.5 HD2 LYS 31 - HB3 SER 29 far 0 100 0 - 6.7-10.9 HB ILE 34 - HB2 SER 29 far 0 63 0 - 8.9-11.9 HB3 LYS 32 - HB2 SER 29 far 0 83 0 - 9.4-11.9 HD2 LYS 32 - HB2 SER 29 far 0 98 0 - 9.6-13.3 Violated in 20 structures by 0.16 A. Peak 8186 from cnoeabs.peaks (0.17, 3.81, 63.22 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD1 ILE 34 - HB2 SER 29 far 5 96 5 - 5.0-7.5 QD1 ILE 34 - HB3 SER 29 far 0 96 0 - 6.3-8.6 Violated in 19 structures by 1.39 A. Peak 8187 from cnoeabs.peaks (1.46, 3.85, 60.09 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 14 + HA GLU 15 OK 99 99 100 100 3.7-3.9 27/3.0=68, 6307/8188=48...(12) Violated in 0 structures by 0.00 A. Peak 8188 from cnoeabs.peaks (1.79, 3.85, 60.09 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 37 + HA GLU 15 OK 100 100 100 100 3.1-4.2 6676=96, 1.8/6703=72...(14) HG3 PRO 30 - HA GLU 15 far 0 63 0 - 6.9-9.8 Violated in 2 structures by 0.00 A. Peak 8189 from cnoeabs.peaks (2.22, 3.85, 60.09 ppm; 3.42 A): 3 out of 5 assignments used, quality = 1.00: HB3 PRO 37 + HA GLU 15 OK 97 99 100 98 2.9-4.2 1.8/8188=53, 6703=52...(13) HG2 PRO 37 + HA GLU 15 OK 66 85 80 97 2.7-4.9 2.3/8188=48, 2.3/6703=45...(12) HG3 GLU 15 + HA GLU 15 OK 57 57 100 99 2.6-3.4 1.8/1923=64, 4.1=58...(13) HG3 GLU 38 - HA GLU 15 far 0 83 0 - 6.1-8.1 HG2 GLU 38 - HA GLU 15 far 0 85 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 8190 from cnoeabs.peaks (4.03, 2.37, 36.48 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.95: HD3 PRO 37 + HG2 GLU 15 OK 95 96 100 100 2.8-5.5 2.3/8256=84, 3.0/6317=68...(7) HA ALA 14 - HG2 GLU 15 far 0 97 0 - 6.0-6.8 HA GLN 16 - HG2 GLU 15 far 0 100 0 - 6.2-6.6 Violated in 5 structures by 0.08 A. Peak 8191 from cnoeabs.peaks (4.03, 2.25, 36.48 ppm; 4.75 A): 2 out of 3 assignments used, quality = 0.96: HD3 PRO 37 + HG3 GLU 15 OK 94 95 100 99 2.8-5.0 8190/1.8=76, 3.0/6322=68...(8) HA ALA 14 + HG3 GLU 15 OK 29 98 30 99 5.4-6.3 2.1/6321=77, 3.6/809=72...(8) HA GLN 16 - HG3 GLU 15 far 0 100 0 - 6.4-6.6 Violated in 1 structures by 0.00 A. Peak 8192 from cnoeabs.peaks (7.37, 2.08, 28.51 ppm; 5.45 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 16 + HB2 GLN 16 OK 100 100 100 100 3.6-4.5 4.5=100 HE21 GLN 16 + HB3 GLN 16 OK 100 100 100 100 3.5-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 8194 from cnoeabs.peaks (0.65, 1.33, 22.28 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 21 + QG2 THR 17 OK 99 99 100 100 2.4-2.8 6416=98, 2.1/6407=38...(15) QD1 LEU 45 + QG2 THR 17 OK 53 100 100 53 3.6-4.2 2.1/8283=43, 2916/6338=7...(5) QG2 VAL 26 - QG2 THR 17 far 0 76 0 - 5.1-5.9 QD1 LEU 51 - QG2 THR 17 far 0 68 0 - 6.9-7.6 QD2 LEU 24 - QG2 THR 17 far 0 92 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (0.51, 0.98, 21.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 34 + QG1 VAL 18 OK 99 99 100 100 3.4-4.7 6634/2.1=86, 3.0/6651=83...(10) Violated in 1 structures by 0.01 A. Peak 8196 from cnoeabs.peaks (4.15, 0.98, 21.91 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.99: HA PRO 37 + QG1 VAL 18 OK 99 99 100 100 4.3-5.2 8392/2.1=88, 8253=79...(14) HA GLU 56 - QD2 LEU 58 far 0 74 0 - 6.2-6.8 HA GLU 28 - QG1 VAL 18 far 0 99 0 - 6.8-7.5 HA ILE 124 - QD2 LEU 58 far 0 89 0 - 8.4-10.3 HA PHE 83 - QD2 LEU 58 far 0 92 0 - 9.5-10.7 Violated in 7 structures by 0.06 A. Peak 8197 from cnoeabs.peaks (1.43, 0.23, 23.90 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.82: HG LEU 24 + QD2 LEU 21 OK 82 83 100 99 4.2-5.2 2.1/6415=97, 3.0/6462=31...(6) HB3 LEU 45 - QD2 LEU 21 far 0 83 0 - 6.4-7.5 HB2 LEU 51 - QD2 LEU 21 far 0 97 0 - 6.4-7.1 QB ALA 122 - QD2 LEU 21 far 0 89 0 - 8.7-9.9 HG LEU 59 - QD2 LEU 21 far 0 63 0 - 9.0-11.3 Violated in 5 structures by 0.04 A. Peak 8198 from cnoeabs.peaks (1.01, 0.23, 23.90 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.98: HB3 LEU 27 + QD2 LEU 21 OK 98 99 100 99 3.3-3.8 3.1/6410=53, 8240=34...(21) QD1 LEU 58 - QD2 LEU 21 far 0 95 0 - 5.0-5.7 QD2 LEU 58 - QD2 LEU 21 far 0 81 0 - 5.4-6.0 QG1 VAL 18 - QD2 LEU 21 far 0 57 0 - 5.8-6.1 QD2 LEU 101 - QD2 LEU 21 far 0 89 0 - 6.7-7.4 QD1 LEU 101 - QD2 LEU 21 far 0 60 0 - 7.3-8.2 QG1 VAL 120 - QD2 LEU 21 far 0 90 0 - 9.7-10.3 Violated in 14 structures by 0.06 A. Peak 8199 from cnoeabs.peaks (4.59, 1.32, 21.20 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 20 + QG2 THR 23 OK 99 100 100 99 2.2-2.6 5987/2.1=80...(8) Violated in 0 structures by 0.00 A. Peak 8201 from cnoeabs.peaks (10.20, 1.45, 26.50 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 20 + HG LEU 24 OK 97 97 100 100 2.7-3.4 8202/2.1=95, 6551=93...(16) Violated in 0 structures by 0.00 A. Peak 8202 from cnoeabs.peaks (10.20, 0.66, 22.40 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 20 + QD2 LEU 24 OK 97 97 100 100 2.3-3.2 6386=94, 6387/2.1=71...(17) Violated in 0 structures by 0.00 A. Peak 8203 from cnoeabs.peaks (10.19, 0.06, 25.16 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.89: HE1 TRP 20 + QD1 LEU 24 OK 89 89 100 100 2.1-2.4 6387=87, 8202/2.1=76...(16) Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (1.92, 0.06, 25.16 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 21 + QD1 LEU 24 OK 100 100 100 100 4.3-5.2 3.1/6415=90, 3.0/6466=83...(13) HG LEU 58 + QD1 LEU 24 OK 97 97 100 100 2.7-3.7 2.1/7067=98, 8507=97...(8) HB ILE 22 - QD1 LEU 24 far 0 96 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 8205 from cnoeabs.peaks (1.31, 0.06, 25.16 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: QG2 THR 23 + QD1 LEU 24 OK 99 99 100 100 3.8-4.2 6455=98, 6454/2.1=92...(5) HG LEU 54 + QD1 LEU 24 OK 60 60 100 100 3.7-4.1 2.1/6993=100, ~6463=66...(8) QG2 THR 17 + QD1 LEU 24 OK 46 85 95 57 4.9-5.9 6413/6415=40, 6337/6993=28 HG CYS 87 - QD1 LEU 24 far 0 100 0 - 7.8-12.6 HG3 LYS 119 - QD1 LEU 24 far 0 97 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 8206 from cnoeabs.peaks (1.31, 0.66, 22.40 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 23 + QD2 LEU 24 OK 94 95 100 100 2.9-3.8 6454=94, 6455/2.1=55...(6) HG LEU 54 - QD2 LEU 24 far 0 76 0 - 5.6-6.2 QG2 THR 17 - QD2 LEU 24 far 0 71 0 - 7.1-7.8 HG CYS 87 - QD2 LEU 24 far 0 98 0 - 9.0-14.1 HG3 LYS 119 - QD2 LEU 24 far 0 90 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 8207 from cnoeabs.peaks (2.07, 0.66, 22.40 ppm; 5.19 A): 1 out of 7 assignments used, quality = 1.00: HB2 ARG 57 + QD2 LEU 24 OK 100 100 100 100 2.3-2.5 1.8/8209=86, 3.5/6469=71...(16) HG LEU 21 - QD2 LEU 24 far 0 90 0 - 6.4-6.9 HB2 GLU 56 - QD2 LEU 24 far 0 65 0 - 6.8-7.6 HG3 PRO 60 - QD2 LEU 24 far 0 81 0 - 7.0-8.2 HB2 LEU 114 - QD2 LEU 24 far 0 92 0 - 9.2-10.0 HB2 GLN 16 - QD2 LEU 24 far 0 96 0 - 9.4-11.1 HB3 GLN 16 - QD2 LEU 24 far 0 95 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8208 from cnoeabs.peaks (1.92, 0.66, 22.40 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 58 + QD2 LEU 24 OK 97 97 100 100 2.9-4.0 8507/2.1=73, ~7067=73...(11) HB2 LEU 21 - QD2 LEU 24 far 0 100 0 - 6.3-7.1 HB ILE 22 - QD2 LEU 24 far 0 96 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 8209 from cnoeabs.peaks (1.81, 0.66, 22.40 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 57 + QD2 LEU 24 OK 100 100 100 100 1.9-3.6 1.8/8207=74, 3.5/6469=66...(15) HB3 GLU 56 - QD2 LEU 24 far 0 87 0 - 6.9-8.2 HB2 PRO 60 - QD2 LEU 24 far 0 99 0 - 7.3-9.1 HG3 ARG 53 - QD2 LEU 24 far 0 89 0 - 8.3-9.5 HG13 ILE 63 - QD2 LEU 24 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 8210 from cnoeabs.peaks (1.75, 2.19, 31.17 ppm; 3.94 A): 1 out of 14 assignments used, quality = 1.00: HB2 ARG 53 + HB VAL 26 OK 100 100 100 100 2.7-3.4 8432=85, 8219/2.1=67...(19) HB VAL 66 - HB VAL 49 far 0 82 0 - 5.2-9.6 HB2 ARG 53 - HB VAL 49 far 0 81 0 - 5.4-7.6 HG3 PRO 30 - HB3 PRO 37 far 0 67 0 - 5.6-9.7 HB VAL 66 - HB VAL 26 far 0 100 0 - 7.6-11.0 HB3 LYS 46 - HB VAL 49 far 0 81 0 - 7.7-9.9 HG2 GLN 42 - HB3 PRO 37 far 0 74 0 - 8.1-12.3 HB3 LEU 55 - HB VAL 26 far 0 60 0 - 8.6-9.0 HB2 LEU 45 - HB VAL 49 far 0 79 0 - 8.7-9.8 HG2 ARG 71 - HB VAL 49 far 0 82 0 - 9.5-14.5 HG LEU 117 - HB VAL 26 far 0 90 0 - 9.6-10.3 HB2 GLU 75 - HB VAL 49 far 0 43 0 - 9.6-10.9 HB2 LEU 45 - HB3 PRO 37 far 0 80 0 - 9.8-12.0 HB2 LEU 45 - HB VAL 26 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (1.91, 0.63, 20.28 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 21 + QG2 VAL 26 OK 96 97 100 100 2.0-4.1 6514/5497=49...(21) HB ILE 22 - QG2 VAL 26 far 0 99 0 - 6.0-6.4 HG LEU 58 - QG2 VAL 26 far 0 89 0 - 6.1-6.8 HB2 GLU 28 - QG2 VAL 26 far 0 97 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 8212 from cnoeabs.peaks (1.02, 0.63, 20.28 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.96: HB3 LEU 27 + QG2 VAL 26 OK 87 89 100 98 2.5-3.0 6518=70, 1.8/6517=60...(12) HB3 LEU 21 + QG2 VAL 26 OK 67 68 100 98 2.2-4.0 1.8/8211=59, 3.8/8230=36...(16) QD1 LEU 58 - QG2 VAL 26 far 0 78 0 - 5.7-6.5 QD2 LEU 101 - QG2 VAL 26 far 0 99 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (0.21, 0.63, 20.28 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + QG2 VAL 26 OK 99 100 100 99 2.4-3.4 6984=55, 6993/8214=35...(25) QD2 LEU 21 + QG2 VAL 26 OK 78 81 100 97 1.7-2.0 3.1/8211=28...(25) Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (0.06, 0.63, 20.28 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + QG2 VAL 26 OK 100 100 100 100 2.6-3.3 3.1/8216=53, 8224/2.1=51...(19) Violated in 0 structures by 0.00 A. Peak 8215 from cnoeabs.peaks (3.38, 0.63, 20.28 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 21 + QG2 VAL 26 OK 99 100 100 99 2.4-2.9 3.0/8211=40...(18) HA VAL 50 + QG2 VAL 26 OK 82 99 95 88 3.5-4.4 1626/8231=25, ~8535=25...(12) HB3 PHE 40 - QG2 VAL 26 far 0 60 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 8216 from cnoeabs.peaks (1.20, 0.63, 20.28 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.92: HB3 LEU 24 + QG2 VAL 26 OK 92 92 100 100 2.7-3.5 3.1/8214=66, 8614=46...(20) QG2 VAL 18 - QG2 VAL 26 far 0 100 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 8217 from cnoeabs.peaks (2.03, 0.61, 21.38 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.99: HB3 ARG 53 + QG1 VAL 26 OK 99 99 100 100 2.0-2.8 1.8/8219=77, 3.0/6967=58...(20) HB2 GLU 56 + QG1 VAL 26 OK 32 97 40 83 4.4-5.7 259/7032=50...(8) HB2 LEU 55 - QG1 VAL 26 far 0 57 0 - 6.1-6.4 HG3 PRO 60 - QG1 VAL 26 far 0 89 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 8218 from cnoeabs.peaks (1.81, 0.61, 21.38 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: HB3 ARG 57 + QG1 VAL 26 OK 100 100 100 100 2.4-4.0 7036=52, 3.0/8220=50...(23) HG3 ARG 53 + QG1 VAL 26 OK 89 89 100 100 4.0-4.6 6967=76, 3.0/6969=61...(24) HB3 GLU 56 + QG1 VAL 26 OK 52 87 70 85 4.3-5.0 4.6/7032=37...(9) HG13 ILE 63 - QG1 VAL 26 far 0 97 0 - 7.1-8.1 HB2 PRO 60 - QG1 VAL 26 far 0 99 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 8219 from cnoeabs.peaks (1.74, 0.61, 21.38 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 53 + QG1 VAL 26 OK 100 100 100 100 1.9-3.4 8210/2.1=72...(19) HB3 LEU 55 - QG1 VAL 26 far 0 76 0 - 6.8-7.1 HB VAL 66 - QG1 VAL 26 far 0 99 0 - 7.1-9.4 HG LEU 117 - QG1 VAL 26 far 0 78 0 - 7.3-7.9 HB2 LEU 45 - QG1 VAL 26 far 0 95 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8220 from cnoeabs.peaks (1.57, 0.61, 21.38 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 57 + QG1 VAL 26 OK 100 100 100 100 2.0-4.7 2.9/7042=69, 7040=58...(24) HG12 ILE 63 - QG1 VAL 26 far 0 65 0 - 6.8-8.3 HB3 LEU 126 - QG1 VAL 26 far 0 63 0 - 9.6-13.6 Violated in 2 structures by 0.01 A. Peak 8221 from cnoeabs.peaks (1.47, 0.61, 21.38 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 57 + QG1 VAL 26 OK 100 100 100 100 1.9-3.5 1.8/8220=76, 2.9/7042=67...(22) HG LEU 24 + QG1 VAL 26 OK 78 78 100 99 4.6-5.1 2.1/8224=65, ~8214=55...(14) HB3 LEU 58 - QG1 VAL 26 far 0 92 0 - 7.6-8.2 HB3 LEU 114 - QG1 VAL 26 far 0 63 0 - 7.8-8.6 HB3 LEU 45 - QG1 VAL 26 far 0 78 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 8222 from cnoeabs.peaks (1.13, 0.61, 21.38 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 50 + QG1 VAL 26 OK 98 100 100 98 4.8-5.2 ~8535=58, 8282/2.1=51...(11) HB3 LEU 54 + QG1 VAL 26 OK 81 81 100 100 2.8-3.6 3.0/6506=79, 4.0/8236=52...(18) QD2 LEU 117 - QG1 VAL 26 far 5 100 5 - 5.4-5.9 QG2 THR 62 - QG1 VAL 26 far 0 68 0 - 9.3-9.9 QG2 VAL 120 - QG1 VAL 26 far 0 96 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (0.20, 0.61, 21.38 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 54 + QG1 VAL 26 OK 98 98 100 100 2.7-3.6 3206/6506=58...(26) QD2 LEU 21 + QG1 VAL 26 OK 62 63 100 98 3.3-3.8 8213/2.1=37, ~8211=28...(23) Violated in 0 structures by 0.00 A. Peak 8224 from cnoeabs.peaks (0.05, 0.61, 21.38 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + QG1 VAL 26 OK 99 99 100 100 2.8-3.2 8214/2.1=90...(20) Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (3.39, 2.19, 31.17 ppm; 4.53 A): 3 out of 3 assignments used, quality = 1.00: HA VAL 50 + HB VAL 26 OK 100 100 100 100 2.5-3.5 3.2/8535=72...(16) HA VAL 50 + HB VAL 49 OK 82 82 100 100 4.0-4.3 8279/2.1=81, 3.0/216=75...(9) HA LEU 21 + HB VAL 26 OK 24 99 25 99 5.2-5.8 8215/2.1=49, 6497/3.9=49...(13) Violated in 0 structures by 0.00 A. Peak 8226 from cnoeabs.peaks (1.00, 0.61, 21.38 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.59: QD2 LEU 58 + QG1 VAL 26 OK 46 97 60 80 5.0-5.7 7067/8224=50...(5) HB3 LEU 27 + QG1 VAL 26 OK 25 100 25 99 5.3-5.5 6518/2.1=80, 877/4.1=61...(8) QD1 LEU 58 - QG1 VAL 26 far 0 100 0 - 5.5-6.1 QG1 VAL 18 - QG1 VAL 26 far 0 83 0 - 8.2-8.7 QD2 LEU 101 - QG1 VAL 26 far 0 65 0 - 9.0-9.7 QD1 LEU 101 - QG1 VAL 26 far 0 85 0 - 9.9-10.9 Violated in 20 structures by 0.32 A. Peak 8227 from cnoeabs.peaks (1.14, 0.63, 20.28 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 50 + QG2 VAL 26 OK 96 99 100 97 3.6-4.1 ~8535=48, 8282=47...(11) HB3 LEU 54 + QG2 VAL 26 OK 93 93 100 100 2.0-2.5 3.0/6510=63, 1.8/8239=53...(18) QD2 LEU 117 - QG2 VAL 26 far 0 99 0 - 5.2-5.6 QG2 VAL 120 - QG2 VAL 26 far 0 85 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8228 from cnoeabs.peaks (7.81, 0.63, 20.28 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: H GLY 25 + QG2 VAL 26 OK 99 99 100 100 3.6-4.0 1440/2252=81...(16) H LEU 45 - QG2 VAL 26 far 0 76 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (8.10, 0.63, 20.28 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.99: H LEU 24 + QG2 VAL 26 OK 98 98 100 100 3.9-4.3 6482/2252=61...(13) H LEU 55 + QG2 VAL 26 OK 57 73 80 97 5.0-5.5 3.6/6510=66, 4.6/8231=46...(7) Violated in 0 structures by 0.00 A. Peak 8230 from cnoeabs.peaks (8.21, 0.63, 20.28 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.97: H LEU 21 + QG2 VAL 26 OK 97 100 100 97 4.5-5.0 843/8211=63, 3.0/8215=48...(11) Violated in 1 structures by 0.01 A. Peak 8231 from cnoeabs.peaks (8.95, 0.63, 20.28 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.97: H LEU 54 + QG2 VAL 26 OK 97 97 100 100 3.4-3.9 3.0/6510=73, 8236/2.1=72...(17) Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (7.62, 0.61, 21.38 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.99: H GLU 56 + QG1 VAL 26 OK 98 100 100 98 4.3-4.8 1635/6505=56...(11) H ARG 57 + QG1 VAL 26 OK 60 60 100 100 3.5-3.9 7032=59, 5.1/8220=47...(19) Violated in 0 structures by 0.00 A. Peak 8233 from cnoeabs.peaks (7.80, 0.61, 21.38 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.93: H GLY 25 + QG1 VAL 26 OK 93 93 100 100 3.9-4.3 8228/2.1=90, 1440/4.0=82...(14) H LEU 45 - QG1 VAL 26 far 0 89 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 8234 from cnoeabs.peaks (8.12, 0.61, 21.38 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: H LEU 55 + QG1 VAL 26 OK 100 100 100 100 4.4-4.8 3.6/6506=92, 243/8236=73...(11) Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (8.54, 0.61, 21.38 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: H ARG 53 + QG1 VAL 26 OK 100 100 100 100 4.2-4.7 6963=95, 3.0/6505=78...(15) Violated in 0 structures by 0.00 A. Peak 8236 from cnoeabs.peaks (8.96, 0.61, 21.38 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.89: H LEU 54 + QG1 VAL 26 OK 89 89 100 100 2.7-3.4 3.0/6506=78, 8231/2.1=73...(22) Violated in 0 structures by 0.00 A. Peak 8237 from cnoeabs.peaks (8.95, 0.57, 21.11 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.91: H LEU 54 + QG1 VAL 50 OK 91 100 100 91 3.1-3.9 1626/3.2=57...(9) H LEU 54 - QD2 LEU 45 poor 15 77 20 - 5.3-7.6 H PHE 107 - QD2 LEU 45 far 0 75 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 8238 from cnoeabs.peaks (2.30, 0.61, 21.38 ppm; 5.60 A): 2 out of 3 assignments used, quality = 0.86: HB2 LEU 54 + QG1 VAL 26 OK 68 68 100 100 3.6-4.3 3.0/6506=97, 8239/2.1=88...(19) HG3 GLU 56 + QG1 VAL 26 OK 55 97 65 87 6.0-6.8 3285/8232=42...(5) HB3 PRO 60 - QG1 VAL 26 far 0 92 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (2.31, 0.63, 20.28 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.85: HB2 LEU 54 + QG2 VAL 26 OK 85 85 100 100 3.2-3.9 3.0/6510=85, 4.0/8231=63...(16) HG3 GLU 56 - QG2 VAL 26 far 0 100 0 - 8.0-8.8 HG2 GLN 16 - QG2 VAL 26 far 0 99 0 - 9.2-12.6 HB3 PRO 60 - QG2 VAL 26 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (0.23, 1.01, 47.11 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 21 + HB3 LEU 27 OK 99 99 100 100 3.3-3.8 8198=97, 6410/3.1=88...(22) QD1 LEU 54 - HB3 LEU 27 poor 19 97 20 - 5.8-6.9 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (0.56, 1.01, 47.11 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 50 + HB3 LEU 27 OK 100 100 100 100 1.8-2.4 6531/3.1=83, 6560/3.0=69...(15) QD2 LEU 45 - HB3 LEU 27 poor 19 97 50 38 4.4-7.4 6511/8198=18...(4) Violated in 0 structures by 0.00 A. Peak 8242 from cnoeabs.peaks (0.56, 1.40, 47.11 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 50 + HB2 LEU 27 OK 100 100 100 100 3.0-3.8 6531/3.1=90, 6560/3.0=78...(14) QD2 LEU 45 - HB2 LEU 27 far 15 97 15 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (1.61, 4.43, 56.13 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 30 + HA SER 29 OK 100 100 100 100 4.2-4.4 2.3/6571=92, 2.3/6608=89...(5) HD3 LYS 31 - HA SER 29 far 0 97 0 - 6.8-10.4 HD2 LYS 31 - HA SER 29 far 0 97 0 - 7.6-11.0 HB3 LYS 32 - HA SER 29 far 0 60 0 - 9.5-11.4 Violated in 2 structures by 0.01 A. Peak 8244 from cnoeabs.peaks (1.87, 4.43, 56.13 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLU 28 + HA SER 29 OK 100 100 100 100 5.4-5.7 108/2.9=90, ~107=64...(15) HG12 ILE 22 + HA SER 29 OK 78 78 100 100 4.3-4.6 2.1/6574=98, 3.2/6573=80...(14) HB3 LYS 31 - HA SER 29 far 0 93 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (1.43, 4.50, 62.52 ppm; 4.29 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from cnoeabs.peaks (0.55, 1.76, 26.76 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 34 + HG3 PRO 30 OK 100 100 100 100 3.2-5.1 1.8/6654=95, 2.1/6649=84...(19) QD2 LEU 45 - HG LEU 117 far 0 66 0 - 7.7-8.7 QG1 VAL 50 - HG LEU 117 far 0 51 0 - 8.2-9.1 QG1 VAL 50 - HG3 PRO 30 far 0 83 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (1.03, 1.76, 26.76 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.60: HG13 ILE 34 + HG3 PRO 30 OK 60 60 100 100 3.5-4.5 2.1/6649=69, 6654=60...(18) QG2 THR 33 - HG3 PRO 30 far 0 87 0 - 6.2-7.7 QG1 VAL 120 - HG LEU 117 far 0 69 0 - 6.2-6.6 HB3 LEU 21 - HG3 PRO 30 far 0 90 0 - 7.8-10.8 HB3 LEU 27 - HG3 PRO 30 far 0 65 0 - 8.8-11.1 HB3 LEU 21 - HG LEU 117 far 0 57 0 - 9.6-10.6 Violated in 2 structures by 0.01 A. Peak 8248 from cnoeabs.peaks (0.53, 1.61, 26.76 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.86: HG12 ILE 34 + HG2 PRO 30 OK 86 90 95 100 2.4-5.9 1.8/8249=83, ~6654=71...(20) QD2 LEU 45 - HB3 GLN 42 far 5 32 15 - 5.4-7.5 Violated in 8 structures by 0.13 A. Peak 8249 from cnoeabs.peaks (1.05, 1.61, 26.76 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.95: HG13 ILE 34 + HG2 PRO 30 OK 95 95 100 100 3.1-5.0 6654/1.8=86, 1.8/8248=77...(19) QD2 LEU 101 - HB3 GLN 42 poor 9 34 25 - 4.5-7.1 QG2 THR 33 - HG2 PRO 30 far 0 100 0 - 6.3-7.7 QG1 VAL 120 - HG LEU 126 far 0 54 0 - 8.6-9.3 HB3 LEU 21 - HG2 PRO 30 far 0 100 0 - 8.9-10.2 Violated in 3 structures by 0.01 A. Peak 8250 from cnoeabs.peaks (2.97, 4.08, 56.62 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HA LYS 31 OK 100 100 100 100 3.7-6.0 3.8/2399=91, 3.8/2400=89...(19) HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 4.0-5.8 3.8/2399=91, 3.8/2400=89...(19) Violated in 0 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (0.96, 0.50, 17.36 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.75: QG1 VAL 18 + QG2 ILE 34 OK 75 76 100 99 3.4-4.7 2.1/6634=72...(10) QD1 LEU 41 - QG2 ILE 34 far 6 57 10 - 4.7-6.0 QD1 LEU 101 - QG2 ILE 34 far 0 73 0 - 9.1-10.3 Violated in 15 structures by 0.22 A. Peak 8253 from cnoeabs.peaks (0.98, 4.14, 65.35 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 18 + HA PRO 37 OK 99 99 100 100 4.3-5.2 8196=98, 2.1/8392=95...(14) QD1 LEU 101 - HA PRO 37 far 0 99 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (2.35, 2.21, 31.19 ppm; 4.24 A): 3 out of 8 assignments used, quality = 0.98: HB VAL 18 + HB3 PRO 37 OK 85 100 85 100 4.1-5.6 2.1/8257=56, ~6677=53...(14) HG2 GLU 15 + HB3 PRO 37 OK 70 95 75 99 3.6-6.2 8256/2.3=60, 6317/1.8=59...(7) HB2 LEU 54 + HB VAL 26 OK 53 54 100 99 4.0-4.8 ~6506=43, ~6510=40...(15) HG2 PRO 70 - HB VAL 49 far 2 48 5 - 5.0-6.5 HB2 LEU 54 - HB VAL 49 far 0 30 0 - 8.2-9.1 HG2 MET 11 - HB3 PRO 37 far 0 76 0 - 9.0-13.9 HB2 GLU 82 - HB VAL 49 far 0 41 0 - 9.6-12.5 HB3 GLU 82 - HB VAL 49 far 0 41 0 - 9.8-12.1 Violated in 1 structures by 0.01 A. Peak 8255 from cnoeabs.peaks (2.36, 1.79, 31.19 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.82: HB VAL 18 + HB2 PRO 37 OK 65 100 65 99 4.2-5.5 2.1/6677=67, ~8392=39...(13) HG2 GLU 15 + HB2 PRO 37 OK 49 98 50 99 3.7-6.4 1.8/6322=58, 8256/2.3=56...(9) HG2 MET 11 - HB2 PRO 37 far 0 85 0 - 8.9-14.0 Violated in 17 structures by 0.27 A. Peak 8256 from cnoeabs.peaks (2.37, 2.20, 27.36 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 15 + HG2 PRO 37 OK 99 100 100 99 3.3-4.8 6317/2.3=62, 8190/2.3=60...(8) HB VAL 18 - HG2 PRO 37 far 5 98 5 - 5.1-7.3 HG2 MET 11 - HG2 PRO 37 far 0 97 0 - 7.4-12.3 HG3 GLN 16 - HG2 PRO 37 far 0 57 0 - 7.4-9.9 Violated in 4 structures by 0.06 A. Peak 8257 from cnoeabs.peaks (1.20, 2.21, 31.19 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 18 + HB3 PRO 37 OK 99 99 100 100 2.0-2.9 6677/1.8=77, 8392/2.3=66...(16) HB3 LEU 24 + HB VAL 26 OK 32 60 55 98 4.9-5.4 8216/2.1=66, ~8214=36...(13) HB3 LEU 111 - HB3 PRO 37 far 0 90 0 - 8.0-11.0 HG2 LYS 32 - HB3 PRO 37 far 0 87 0 - 9.3-14.3 QG2 VAL 18 - HB VAL 26 far 0 79 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (7.13, 3.64, 57.53 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 40 + HA LEU 41 OK 99 99 100 100 2.9-4.4 167/3.0=84, 6769/2806=79...(15) Violated in 0 structures by 0.00 A. Peak 8259 from cnoeabs.peaks (7.20, 3.64, 57.53 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.77: QE PHE 40 + HA LEU 41 OK 77 78 100 98 4.1-5.1 2.2/8258=76...(8) QD PHE 107 - HA LEU 41 far 0 97 0 - 6.4-7.4 Violated in 1 structures by 0.00 A. Peak 8260 from cnoeabs.peaks (0.65, 3.64, 57.53 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HA LEU 41 OK 98 100 100 98 2.9-4.2 6752/2781=39...(13) QD1 LEU 21 + HA LEU 41 OK 93 100 100 94 3.7-4.5 6369/6748=51...(13) QG2 VAL 26 - HA LEU 41 far 0 73 0 - 7.3-8.0 QD1 LEU 51 - HA LEU 41 far 0 65 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 8261 from cnoeabs.peaks (0.65, 1.98, 41.64 ppm; 4.53 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 45 + HB2 LEU 41 OK 100 100 100 100 2.0-3.8 4780/4773=61...(18) QD1 LEU 21 + HB2 LEU 41 OK 84 98 90 95 3.3-5.6 6369/8401=50...(10) QD1 LEU 51 - HB2 LEU 55 far 0 42 0 - 6.5-7.4 QG2 VAL 26 - HB2 LEU 55 far 0 47 0 - 6.9-7.4 QD1 LEU 51 - HB2 LEU 41 far 0 76 0 - 7.0-8.6 QG2 VAL 26 - HB2 LEU 41 far 0 83 0 - 7.1-9.5 QD2 LEU 24 - HB2 LEU 55 far 0 50 0 - 7.8-8.6 QD1 LEU 21 - HB2 LEU 55 far 0 61 0 - 8.5-9.2 QD1 LEU 45 - HB2 LEU 55 far 0 64 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (1.45, 0.89, 24.43 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 14 + QD2 LEU 41 OK 81 83 100 98 3.2-3.5 8264/2.1=63, 2.1/6755=49...(12) HB3 LEU 45 - QD2 LEU 41 far 0 100 0 - 6.1-7.6 HG LEU 24 - QD2 LEU 41 far 0 100 0 - 8.7-10.2 HB2 LEU 51 - QD2 LEU 41 far 0 71 0 - 8.9-10.3 HB3 LEU 101 - QD2 LEU 41 far 0 99 0 - 9.8-11.4 Violated in 18 structures by 0.09 A. Peak 8264 from cnoeabs.peaks (1.45, 0.93, 24.55 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.85: QB ALA 14 + QD1 LEU 41 OK 85 90 95 99 1.8-4.8 8263/2.1=69...(17) HB3 LEU 45 - QD1 LEU 41 far 0 100 0 - 5.5-7.8 HB3 LEU 45 - QD1 LEU 27 far 0 70 0 - 6.6-7.8 QB ALA 14 - QD1 LEU 27 far 0 57 0 - 7.6-9.4 HB2 LEU 51 - QD1 LEU 27 far 0 35 0 - 7.8-8.8 HB2 LEU 51 - QD1 LEU 41 far 0 60 0 - 7.9-11.0 HG LEU 24 - QD1 LEU 41 far 0 100 0 - 8.5-10.9 HG3 LYS 31 - QD1 LEU 27 far 0 60 0 - 8.8-12.5 HG LEU 24 - QD1 LEU 27 far 0 70 0 - 8.9-9.8 HG3 ARG 57 - QD1 LEU 27 far 0 54 0 - 8.9-10.2 HB3 LEU 101 - QD1 LEU 41 far 0 97 0 - 9.0-10.6 HD2 LYS 46 - QD1 LEU 27 far 0 66 0 - 9.4-10.9 Violated in 1 structures by 0.07 A. Peak 8265 from cnoeabs.peaks (1.34, 0.93, 24.55 ppm; 3.10 A): 1 out of 9 assignments used, quality = 0.92: QG2 THR 17 + QD1 LEU 41 OK 92 97 100 94 1.9-3.1 2.1/6757=35, 6335=31...(16) QB ALA 43 - QD1 LEU 27 far 0 69 0 - 4.7-5.6 QB ALA 43 - QD1 LEU 41 far 0 100 0 - 6.0-7.2 QG2 THR 17 - QD1 LEU 27 far 0 65 0 - 6.0-7.2 QG2 THR 23 - QD1 LEU 41 far 0 78 0 - 7.5-9.5 QG2 THR 23 - QD1 LEU 27 far 0 48 0 - 7.9-8.2 HG2 LYS 46 - QD1 LEU 27 far 0 65 0 - 9.3-10.7 HG3 LYS 46 - QD1 LEU 41 far 0 97 0 - 9.6-11.6 HG3 LYS 46 - QD1 LEU 27 far 0 65 0 - 9.7-10.6 Violated in 2 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (1.21, 0.89, 24.43 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 18 + QD2 LEU 41 OK 99 100 100 100 1.7-1.9 8267/2.1=51, 2.1/6366=36...(18) HB3 LEU 111 - QD2 LEU 41 far 0 100 0 - 6.2-8.4 HB3 LEU 24 - QD2 LEU 41 far 0 97 0 - 9.1-10.5 HG2 LYS 32 - QD2 LEU 41 far 0 99 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 8267 from cnoeabs.peaks (1.19, 0.93, 24.55 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.94: QG2 VAL 18 + QD1 LEU 41 OK 94 95 100 99 1.9-3.0 8266/2.1=48, 8397=45...(21) HB3 LEU 111 - QD1 LEU 41 far 0 81 0 - 4.6-6.6 QG2 VAL 18 - QD1 LEU 27 far 0 61 0 - 4.8-6.2 HB3 LEU 24 - QD1 LEU 27 far 0 40 0 - 8.0-8.9 HB3 LEU 24 - QD1 LEU 41 far 0 68 0 - 8.6-11.9 Violated in 1 structures by 0.00 A. Peak 8268 from cnoeabs.peaks (3.13, 1.76, 33.51 ppm; 5.52 A): 2 out of 5 assignments used, quality = 0.85: HB2 PHE 107 + HG2 GLN 42 OK 78 78 100 100 2.5-5.6 ~6780=72, 2.4/4803=72...(9) HB3 CYS 76 + HB3 LYS 46 OK 29 54 65 83 5.3-8.0 4750/4822=69, 7333/4743=46 HB3 ASP 100 - HG2 GLN 42 far 0 89 0 - 6.9-11.8 HB2 PHE 107 - HB3 LYS 46 far 0 49 0 - 8.8-11.7 HB3 CYS 76 - HG2 GLN 42 far 0 85 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 8269 from cnoeabs.peaks (0.89, 1.97, 25.89 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.79: QD2 LEU 41 + HG LEU 45 OK 79 100 80 99 3.8-6.8 2.1/8270=63, 6754/2.1=40...(18) HB2 GLN 42 - HG LEU 45 far 0 73 0 - 5.5-7.6 HG13 ILE 80 - HG LEU 45 far 0 73 0 - 5.8-9.9 QG2 VAL 49 - HG LEU 45 far 0 65 0 - 8.1-9.3 QG1 VAL 49 - HG LEU 45 far 0 97 0 - 8.1-9.4 QD1 LEU 117 - HG LEU 45 far 0 90 0 - 8.9-11.2 Violated in 12 structures by 0.52 A. Peak 8270 from cnoeabs.peaks (0.95, 1.97, 25.89 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.51: QD1 LEU 41 + HG LEU 45 OK 51 81 65 96 3.2-6.2 2.1/8269=66, ~6752=33...(14) QD2 LEU 27 - HG LEU 45 poor 12 57 65 31 4.3-6.7 2811/8269=9, 6528/2.1=8...(7) QD1 LEU 27 - HG LEU 45 far 10 65 15 - 4.7-6.9 QG2 VAL 115 - HG LEU 45 far 0 60 0 - 8.7-9.8 QD1 ILE 63 - HG LEU 45 far 0 96 0 - 9.6-12.1 QD1 LEU 55 - HG LEU 45 far 0 87 0 - 9.9-12.1 Violated in 19 structures by 1.00 A. Peak 8271 from cnoeabs.peaks (4.05, 1.75, 33.20 ppm; 5.04 A): 2 out of 6 assignments used, quality = 1.00: HA TYR 102 + HB3 LYS 46 OK 100 100 100 100 4.3-5.8 7747/1.8=81, 6861/3.0=75...(10) HA SER 44 + HB3 LYS 46 OK 83 89 100 94 4.4-5.7 6819/2939=57...(8) HA TYR 102 - HG2 GLN 42 poor 18 71 25 - 5.3-8.8 HA SER 44 - HG2 GLN 42 far 0 57 0 - 7.0-9.5 HD3 PRO 37 - HG2 GLN 42 far 0 69 0 - 9.1-13.3 HA ALA 14 - HG2 GLN 42 far 0 36 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (4.05, 2.00, 33.20 ppm; 4.96 A): 2 out of 6 assignments used, quality = 1.00: HA TYR 102 + HB2 LYS 46 OK 100 100 100 100 3.4-5.3 7747=87, 6861/3.0=75...(11) HA SER 44 + HB2 LYS 46 OK 34 81 45 94 4.6-6.4 6819/973=53, 4.6/6808=49...(7) HA GLN 16 - HB2 MET 11 far 4 85 5 - 4.4-13.2 HD3 PRO 37 - HB2 MET 11 far 0 95 0 - 7.9-11.6 HA ALA 14 - HB2 MET 11 far 0 63 0 - 8.7-11.4 HA SER 112 - HB2 MET 11 far 0 88 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (4.05, 1.33, 24.73 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: HA TYR 102 + HG2 LYS 46 OK 97 100 100 98 2.4-4.0 7737=50, 7737/1.8=40...(10) HA TYR 102 + HG3 LYS 46 OK 97 100 100 98 2.0-4.1 7737=49, 7737/1.8=40...(10) HA SER 44 - HG2 LYS 46 far 0 90 0 - 6.9-8.0 HA SER 112 - HG3 LYS 119 far 0 88 0 - 7.2-9.9 HA SER 44 - HG3 LYS 46 far 0 90 0 - 7.4-8.2 HA GLN 16 - HG3 LYS 119 far 0 71 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 8274 from cnoeabs.peaks (4.04, 2.54, 41.63 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 102 + HE3 LYS 46 OK 98 99 100 100 2.9-5.3 8574/3.0=66...(10) HA SER 44 - HE3 LYS 46 far 0 60 0 - 7.7-9.7 Violated in 6 structures by 0.07 A. Peak 8275 from cnoeabs.peaks (3.92, 1.33, 24.73 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 43 + HG3 LYS 46 OK 100 100 100 100 4.4-5.5 6805/2.9=80, 6803/2.9=74...(10) HA ALA 43 + HG2 LYS 46 OK 80 100 80 100 5.3-6.0 6805/2.9=80, 6803/2.9=74...(10) HB2 SER 112 - HG3 LYS 119 far 0 58 0 - 8.7-11.3 HB3 SER 112 - HG3 LYS 119 far 0 53 0 - 9.0-12.6 Violated in 3 structures by 0.02 A. Peak 8276 from cnoeabs.peaks (3.91, 2.54, 41.63 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 43 - HE3 LYS 46 poor 20 99 20 - 5.7-7.0 HD2 PRO 68 - HE2 LYS 65 lone 3 69 40 12 2.6-8.7 4685/8723=11 HD3 PRO 68 - HE2 LYS 65 lone 3 69 35 11 3.6-8.6 7239/8723=10 Violated in 11 structures by 0.35 A. Peak 8277 from cnoeabs.peaks (8.24, 3.58, 48.06 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.99: H VAL 49 + HA2 GLY 48 OK 99 99 100 100 2.8-3.5 3.6=100 H GLU 69 - HA2 GLY 48 far 0 85 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 8279 from cnoeabs.peaks (3.38, 0.88, 21.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 50 + QG1 VAL 49 OK 100 100 100 100 3.2-3.8 6913=88, 3063/8493=70...(16) HA LEU 21 - QG1 VAL 49 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 8280 from cnoeabs.peaks (2.35, 0.92, 23.68 ppm; 3.82 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 70 + QG2 VAL 49 OK 100 100 100 100 2.4-3.9 1.8/6909=83, 2.3/6906=76...(11) HB3 ASN 118 - QD1 LEU 117 far 0 79 0 - 4.9-6.3 HB2 LEU 54 - QD1 LEU 117 far 0 61 0 - 5.3-6.2 HB2 LEU 54 - QD1 LEU 55 far 0 71 0 - 6.0-6.4 HB3 GLU 82 - QD1 LEU 55 far 0 85 0 - 6.4-9.0 HB2 GLU 82 - QD1 LEU 55 far 0 85 0 - 6.6-9.6 HB2 GLU 82 - QG2 VAL 49 far 0 97 0 - 7.4-9.6 HB3 GLU 82 - QG2 VAL 49 far 0 97 0 - 7.4-9.7 HB3 ASN 118 - QD1 LEU 55 far 0 89 0 - 8.1-10.1 HB2 LEU 54 - QG2 VAL 49 far 0 85 0 - 8.4-9.2 HB3 GLU 82 - QD1 LEU 117 far 0 74 0 - 8.9-10.6 HB2 GLU 82 - QD1 LEU 117 far 0 74 0 - 9.1-11.3 Violated in 2 structures by 0.01 A. Peak 8281 from cnoeabs.peaks (0.21, 1.13, 23.11 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 21 + QG2 VAL 50 OK 81 83 100 98 4.5-5.0 6410/6526=70...(9) QD1 LEU 54 - QG2 VAL 50 far 0 100 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 8282 from cnoeabs.peaks (0.65, 1.13, 23.11 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.90: QG2 VAL 26 + QG2 VAL 50 OK 77 83 100 93 3.6-4.1 ~8535=40, 8227=32...(11) QD1 LEU 21 + QG2 VAL 50 OK 57 98 75 78 4.1-5.1 ~6511=35, 2.1/8281=33...(6) QD1 LEU 45 - QG2 VAL 50 far 15 100 15 - 3.7-6.6 QD1 LEU 51 - QG2 VAL 50 far 0 76 0 - 5.8-6.1 QD2 LEU 24 - QG2 VAL 50 far 0 87 0 - 8.3-8.8 Violated in 3 structures by 0.01 A. Peak 8283 from cnoeabs.peaks (1.32, 0.57, 21.11 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.31: QG2 THR 17 + QD2 LEU 45 OK 31 73 100 43 3.9-4.5 8194/2.1=30, 6337/6511=8...(6) QG2 THR 17 - QG1 VAL 50 far 0 97 0 - 5.1-6.1 QB ALA 43 - QD2 LEU 45 far 0 66 0 - 6.3-6.9 HG3 LYS 46 - QD2 LEU 45 far 0 73 0 - 6.8-8.5 QB ALA 43 - QG1 VAL 50 far 0 92 0 - 6.8-7.7 QG2 THR 23 - QG1 VAL 50 far 0 100 0 - 7.1-7.9 HG CYS 87 - QD2 LEU 45 far 0 76 0 - 7.5-11.0 HG2 LYS 46 - QD2 LEU 45 far 0 73 0 - 7.7-8.4 QG2 THR 23 - QD2 LEU 45 far 0 78 0 - 8.8-10.4 HB3 LEU 84 - QD2 LEU 45 far 0 74 0 - 9.2-10.5 HG CYS 87 - QG1 VAL 50 far 0 99 0 - 9.3-13.3 HG3 LYS 46 - QG1 VAL 50 far 0 97 0 - 9.6-10.8 HG2 LYS 46 - QG1 VAL 50 far 0 97 0 - 9.7-10.6 Violated in 12 structures by 0.13 A. Peak 8284 from cnoeabs.peaks (1.82, 4.22, 65.82 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 63 + HA CYS 52 OK 100 100 100 100 3.3-5.1 2.1/7146=97, 8311=95...(19) HG3 ARG 53 - HA CYS 52 far 10 100 10 - 5.4-7.3 HB3 ARG 57 - HA CYS 52 far 0 96 0 - 7.8-10.3 HB2 PRO 60 - HA CYS 52 far 0 81 0 - 9.7-11.7 Violated in 3 structures by 0.02 A. Peak 8285 from cnoeabs.peaks (1.60, 4.22, 65.82 ppm; 5.08 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 63 + HA CYS 52 OK 100 100 100 100 3.0-5.7 2.1/7146=99, 1.8/8284=86...(17) HG2 ARG 53 + HA CYS 52 OK 66 100 70 95 5.3-7.4 1013/3.6=79, 8286/3.0=33...(8) HG LEU 51 - HA CYS 52 far 0 60 0 - 6.5-6.6 HG2 ARG 57 - HA CYS 52 far 0 71 0 - 7.4-11.3 HB2 LEU 59 - HA CYS 52 far 0 85 0 - 7.8-8.8 HG2 ARG 81 - HA CYS 52 far 0 71 0 - 8.4-12.1 HG3 ARG 81 - HA CYS 52 far 0 71 0 - 9.1-11.4 Violated in 2 structures by 0.00 A. Peak 8286 from cnoeabs.peaks (1.60, 3.12, 27.40 ppm; 5.35 A): 2 out of 6 assignments used, quality = 0.97: HG2 ARG 53 + HB3 CYS 52 OK 87 95 95 96 3.4-7.4 1013/4.4=69, 1.8/8287=34...(11) HG12 ILE 63 + HB3 CYS 52 OK 75 100 75 100 4.5-7.0 2.1/7151=86, 3.2/7144=83...(18) HG2 ARG 81 - HB3 CYS 52 far 0 89 0 - 7.5-12.5 HG2 ARG 57 - HB3 CYS 52 far 0 89 0 - 8.4-12.6 HG3 ARG 81 - HB3 CYS 52 far 0 89 0 - 8.7-12.1 HB2 LEU 59 - HB3 CYS 52 far 0 65 0 - 9.8-10.9 Violated in 1 structures by 0.00 A. Peak 8287 from cnoeabs.peaks (1.82, 3.12, 27.40 ppm; 5.68 A): 3 out of 4 assignments used, quality = 1.00: HG3 ARG 53 + HB3 CYS 52 OK 95 97 100 98 3.5-6.6 1014/4.4=80, 1.8/8286=48...(10) HG13 ILE 63 + HB3 CYS 52 OK 90 100 90 100 3.9-6.7 2.1/7151=92, 3.2/7144=89...(16) HB3 GLU 56 + HB3 CYS 52 OK 20 73 85 32 5.1-7.2 6069/3128=15...(3) HB3 ARG 57 - HB3 CYS 52 far 0 100 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 8288 from cnoeabs.peaks (3.38, 1.83, 27.58 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 50 + HG3 ARG 53 OK 97 97 100 100 2.0-5.5 8290/3.0=72, 8291/1.8=72...(13) HA LEU 21 - HG3 ARG 53 far 0 100 0 - 9.1-10.5 Violated in 3 structures by 0.10 A. Peak 8289 from cnoeabs.peaks (3.38, 3.18, 43.53 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.88: HA VAL 50 + HD2 ARG 53 OK 88 97 90 100 4.3-6.0 8290/1.8=87, 8288/3.0=63...(11) HA2 GLY 86 - HD2 ARG 81 far 0 28 0 - 9.5-12.0 HA LEU 21 - HD2 ARG 53 far 0 100 0 - 9.9-11.3 Violated in 18 structures by 0.52 A. Peak 8290 from cnoeabs.peaks (3.38, 3.10, 43.53 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.92: HA VAL 50 + HD3 ARG 53 OK 92 97 95 100 3.3-6.0 8289/1.8=66, 8288/3.0=53...(12) HA LEU 21 - HD3 ARG 53 far 0 100 0 - 8.8-11.2 Violated in 3 structures by 0.14 A. Peak 8291 from cnoeabs.peaks (3.38, 1.61, 27.58 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 50 + HG2 ARG 53 OK 99 99 100 100 2.0-5.3 6914=90, 8288/1.8=86...(15) HA LEU 21 - HG2 ARG 53 far 0 100 0 - 9.2-10.6 Violated in 2 structures by 0.03 A. Peak 8292 from cnoeabs.peaks (1.01, 4.06, 57.73 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 58 + HA LEU 55 OK 98 100 100 98 2.8-3.8 7060=70, 2.1/7059=42...(11) QD2 LEU 58 - HA LEU 55 far 5 95 5 - 4.2-5.4 QG1 VAL 120 - HA LEU 55 far 0 73 0 - 8.4-9.2 QD2 LEU 101 - HA LEU 55 far 0 71 0 - 10.0-10.9 Violated in 3 structures by 0.01 A. Peak 8294 from cnoeabs.peaks (7.18, 2.00, 41.36 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.47: QD PHE 107 + HB2 LEU 41 OK 47 63 75 100 4.5-6.6 4766/4.2=53, ~6762=52...(17) Violated in 16 structures by 0.60 A. Peak 8295 from cnoeabs.peaks (7.19, 1.72, 41.36 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: HE ARG 81 - HB3 LEU 77 far 0 93 0 - 5.9-9.3 QD TYR 67 - HB3 LEU 77 far 0 84 0 - 6.9-7.6 Violated in 20 structures by 1.86 A. Peak 8296 from cnoeabs.peaks (4.81, 1.87, 27.06 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.88: HA TYR 67 + HG3 PRO 68 OK 88 89 100 100 4.1-4.4 8315/1.8=76, 8736/324=61...(9) Violated in 1 structures by 0.00 A. Peak 8297 from cnoeabs.peaks (1.12, 1.88, 26.99 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 62 + HG LEU 55 OK 97 97 100 100 3.9-4.6 7114=97, 2.1/7106=54...(12) QD2 LEU 117 + HG LEU 55 OK 72 90 95 84 4.6-5.5 7009/4.3=52, 5170/2.1=24...(10) QG2 VAL 120 - HG LEU 55 far 0 100 0 - 7.3-8.8 QG2 VAL 50 - HG3 PRO 68 far 0 79 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 8298 from cnoeabs.peaks (1.34, 1.88, 26.99 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.95: HB3 LEU 59 + HG LEU 55 OK 95 100 95 100 4.6-6.2 7116/7114=76, 7080=57...(13) Violated in 8 structures by 0.13 A. Peak 8299 from cnoeabs.peaks (8.33, 4.17, 57.27 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: H THR 62 + HA GLU 56 OK 99 100 100 99 4.0-4.5 7100/7024=68...(13) H CYS 87 - HA GLU 56 far 0 76 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (8.66, 4.17, 57.27 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: H LEU 59 + HA GLU 56 OK 99 99 100 100 3.1-3.5 7070=99, 7081/2.9=66...(7) Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (10.08, 4.17, 57.27 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.99: H GLY 61 + HA GLU 56 OK 99 100 100 99 3.8-4.9 278/7024=79, 285/8299=57...(8) Violated in 2 structures by 0.01 A. Peak 8302 from cnoeabs.peaks (8.44, 4.17, 57.27 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.98: H ILE 63 + HA GLU 56 OK 98 100 100 98 4.1-4.7 1469/8299=65...(7) Violated in 0 structures by 0.00 A. Peak 8303 from cnoeabs.peaks (8.44, 2.31, 35.00 ppm; 5.45 A): 1 out of 3 assignments used, quality = 1.00: H ILE 63 + HG3 GLU 56 OK 100 100 100 100 3.5-4.9 7134=78, 8302/4.0=66...(10) H LEU 51 - HG3 GLU 56 far 0 89 0 - 8.7-10.0 H GLU 82 - HG3 GLU 56 far 0 99 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (1.40, 1.87, 43.52 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 59 + HB2 LEU 58 OK 95 99 100 95 2.3-4.8 1056/5646=53, 8414=40...(9) QG2 THR 121 + HB2 LEU 58 OK 84 85 100 99 2.2-4.2 8090=78, 6367/3.1=52...(12) QB ALA 122 - HB2 LEU 58 far 0 89 0 - 7.1-9.6 HB3 LEU 93 - HB2 LEU 58 far 0 95 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8305 from cnoeabs.peaks (1.39, 4.25, 56.62 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.96: QG2 THR 121 + HA LEU 58 OK 83 97 90 96 4.1-5.3 6367/3376=73...(4) HG LEU 59 + HA LEU 58 OK 77 93 90 92 4.5-6.7 1056/3.6=60, 8304/3.0=32...(11) HB3 LEU 93 - HA GLU 94 far 0 68 0 - 5.8-5.9 QB ALA 122 - HA LEU 58 far 0 71 0 - 7.6-10.0 Violated in 9 structures by 0.05 A. Peak 8306 from cnoeabs.peaks (1.37, 1.49, 43.52 ppm; 2.95 A): 3 out of 7 assignments used, quality = 0.93: QG2 THR 121 + HB3 LEU 58 OK 84 100 100 84 2.0-3.5 6367/3.1=38, 8090/1.8=35...(8) HB3 LEU 93 + HB2 LEU 93 OK 46 46 100 100 1.8-1.8 1.8=100 HG LEU 59 + HB3 LEU 58 OK 21 57 70 53 2.4-5.7 5.1/274=17, 7062/3.1=12...(7) HB3 LEU 59 - HB3 LEU 58 far 0 73 0 - 5.1-6.4 HB2 LEU 27 - HB2 LEU 24 far 0 32 0 - 5.3-5.9 QG2 THR 121 - HB2 LEU 93 far 0 49 0 - 7.1-8.3 QG2 THR 121 - HB2 LEU 24 far 0 54 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8307 from cnoeabs.peaks (4.67, 3.55, 49.63 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 59 + HD2 PRO 60 OK 99 100 100 99 2.0-2.2 3.8=79, 7075/1.8=73...(7) Violated in 0 structures by 0.00 A. Peak 8308 from cnoeabs.peaks (4.67, 3.34, 49.63 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 59 + HD3 PRO 60 OK 99 100 100 100 2.9-3.1 7075=90, 8307/1.8=73...(8) Violated in 0 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (2.00, 0.94, 10.87 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 55 + QD1 ILE 63 OK 97 100 100 98 2.7-3.8 1.8/8310=63, 3231=37...(12) HB3 ARG 53 - QD1 ILE 63 far 0 89 0 - 6.7-7.7 HG2 PRO 60 - QD1 ILE 63 far 0 95 0 - 8.0-9.7 Violated in 2 structures by 0.02 A. Peak 8310 from cnoeabs.peaks (1.72, 0.94, 10.87 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.94: HB3 LEU 55 + QD1 ILE 63 OK 94 100 95 99 3.9-4.9 1.8/8309=84...(12) HB VAL 66 - QD1 ILE 63 far 6 63 10 - 4.7-5.8 HB2 ARG 53 - QD1 ILE 63 far 0 78 0 - 6.7-7.9 HB2 LEU 91 - QD1 ILE 63 far 0 92 0 - 8.4-9.9 Violated in 19 structures by 0.42 A. Peak 8311 from cnoeabs.peaks (4.21, 1.82, 25.84 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.97: HA CYS 52 + HG13 ILE 63 OK 97 97 100 100 3.3-5.1 8284=96, 6947/2.1=93...(19) HA VAL 66 - HG13 ILE 63 far 0 100 0 - 6.1-9.0 HA3 GLY 61 - HG13 ILE 63 far 0 89 0 - 6.8-8.5 Violated in 2 structures by 0.02 A. Peak 8312 from cnoeabs.peaks (4.47, 2.84, 37.85 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.99: HA PRO 70 + HB3 TYR 67 OK 92 97 100 95 3.2-3.7 3.5/7280=43, 2.3/7255=34...(12) HA PRO 70 + HB2 TYR 67 OK 91 97 100 95 3.4-5.1 3.8/7461=37, 2.3/7255=35...(12) HA ARG 71 - HB3 TYR 67 far 0 97 0 - 7.5-8.6 HA ARG 71 - HB2 TYR 67 far 0 97 0 - 7.7-9.2 HA PRO 70 - HB2 ASN 79 far 0 96 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8313 from cnoeabs.peaks (8.08, 6.79, 117.82 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.92: H SER 78 + QE TYR 67 OK 82 82 100 100 3.9-5.3 7360=91, 1148/7362=82...(8) HD22 ASN 79 + QE TYR 67 OK 55 61 100 91 3.9-6.0 4816/2.2=52...(9) Violated in 0 structures by 0.00 A. Peak 8314 from cnoeabs.peaks (4.81, 3.92, 51.16 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.98: HA TYR 67 + HD3 PRO 68 OK 87 93 100 93 2.3-2.9 3.8=56, 8296/2.3=34...(12) HA TYR 67 + HD2 PRO 68 OK 87 93 100 93 1.9-2.0 3.8=56, 8296/2.3=34...(11) Violated in 0 structures by 0.00 A. Peak 8315 from cnoeabs.peaks (4.80, 1.98, 27.06 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.86: HA TYR 67 + HG2 PRO 68 OK 86 87 100 100 4.1-4.6 8296/1.8=80, 8317/2.3=61...(9) Violated in 2 structures by 0.01 A. Peak 8317 from cnoeabs.peaks (4.81, 2.23, 32.13 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA TYR 67 + HB2 PRO 68 OK 97 97 100 100 4.9-5.2 8296/2.3=81, 8315/2.3=79...(8) Violated in 20 structures by 0.11 A. Peak 8318 from cnoeabs.peaks (7.57, 2.24, 33.65 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: H CYS 76 + HB2 PRO 70 OK 99 99 100 100 3.2-4.5 7322=99, 2.9/8320=84...(11) H CYS 52 - HB2 PRO 70 far 0 100 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 8319 from cnoeabs.peaks (4.36, 2.10, 33.65 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 76 + HB3 PRO 70 OK 100 100 100 100 3.1-4.3 8320/1.8=87, 7326/2.3=79...(12) Violated in 0 structures by 0.00 A. Peak 8320 from cnoeabs.peaks (4.37, 2.24, 33.65 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.87: HA CYS 76 + HB2 PRO 70 OK 87 90 100 97 3.3-4.4 2.9/7322=51, 7326/2.3=49...(11) Violated in 7 structures by 0.05 A. Peak 8321 from cnoeabs.peaks (4.37, 2.35, 28.63 ppm; 5.02 A): 3 out of 5 assignments used, quality = 0.99: HA CYS 76 + HG2 PRO 70 OK 96 96 100 100 3.0-4.8 8320/2.3=90, 7326/1.8=81...(11) HA GLN 105 + HB2 GLN 103 OK 55 70 95 83 5.0-5.9 ~7781=57, ~7766=40...(4) HA ASP 100 + HB2 GLN 103 OK 32 59 80 68 5.6-6.0 1737/4.0=57, ~787=15 HA CYS 76 - HB2 GLU 82 far 0 92 0 - 8.2-10.1 HA CYS 76 - HB3 GLU 82 far 0 92 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 8322 from cnoeabs.peaks (4.18, 3.61, 49.41 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 68 + HD2 PRO 70 OK 100 100 100 100 3.4-3.7 320/7244=83, 7224=80...(7) Violated in 0 structures by 0.00 A. Peak 8323 from cnoeabs.peaks (2.84, 3.61, 49.41 ppm; 5.14 A): 2 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + HD2 PRO 70 OK 99 100 100 99 3.1-4.4 7461/2.3=57, 7377/3.0=36...(19) HB3 TYR 67 + HD2 PRO 70 OK 99 100 100 99 3.2-4.5 ~7461=43, 7242/7244=38...(18) HB2 ASN 79 - HD2 PRO 70 far 0 100 0 - 6.4-8.0 HB2 CYS 76 - HD2 PRO 70 far 0 71 0 - 6.5-8.8 HG CYS 52 - HD2 PRO 70 far 0 99 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 8325 from cnoeabs.peaks (1.94, 3.46, 49.41 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.99: HB3 GLU 69 + HD3 PRO 70 OK 99 99 100 100 4.4-4.9 4.8=89, 3.0/7266=86...(11) Violated in 11 structures by 0.12 A. Peak 8326 from cnoeabs.peaks (1.84, 3.46, 49.41 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLU 69 + HD3 PRO 70 OK 97 97 100 100 4.3-4.9 4.8=100 HG3 PRO 68 - HD3 PRO 70 far 0 71 0 - 5.8-7.1 HG3 ARG 53 - HD3 PRO 70 far 0 90 0 - 9.0-11.9 Violated in 8 structures by 0.02 A. Peak 8327 from cnoeabs.peaks (1.85, 3.61, 49.41 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.98: HB2 GLU 69 + HD2 PRO 70 OK 93 93 100 100 4.9-5.1 4.8=100 HG3 PRO 68 + HD2 PRO 70 OK 68 81 95 89 4.9-6.1 324/7244=64, 3.8/8322=52 HG3 ARG 53 - HD2 PRO 70 far 0 83 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 8328 from cnoeabs.peaks (2.58, 2.04, 28.63 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.71: HB3 ASP 47 + HG3 PRO 70 OK 71 95 80 94 3.5-6.6 1.8/6872=84, ~6871=64 HE2 LYS 65 - HG3 PRO 70 far 0 85 0 - 9.6-13.6 Violated in 4 structures by 0.38 A. Peak 8329 from cnoeabs.peaks (7.19, 3.58, 59.35 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.97: QD TYR 67 + HA GLU 75 OK 97 97 100 100 2.0-3.7 4686=97, 2.2/4693=82...(19) H LYS 65 - HA GLU 75 far 0 71 0 - 9.0-11.4 HE ARG 81 - HA GLU 75 far 0 99 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (6.79, 3.58, 59.35 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 67 + HA GLU 75 OK 100 100 100 100 2.0-3.8 4693=97, 2.2/4686=79...(16) Violated in 0 structures by 0.00 A. Peak 8331 from cnoeabs.peaks (7.21, 1.81, 35.98 ppm; 4.85 A): 3 out of 6 assignments used, quality = 0.99: QD TYR 67 + HG2 GLU 75 OK 98 98 100 100 4.4-5.3 2.2/4697=84, 4687/3.0=71...(16) QD TYR 102 + HG3 GLU 73 OK 48 57 85 99 3.3-6.5 2.2/4758=63, ~4757=51...(10) QD TYR 102 + HG2 GLU 73 OK 29 59 50 99 3.6-7.0 ~4757=51, ~4756=50...(10) QD TYR 67 - HG2 GLU 73 far 0 65 0 - 8.7-11.1 QD TYR 67 - HG3 GLU 73 far 0 63 0 - 8.8-11.0 QD TYR 102 - HG2 GLU 75 far 0 93 0 - 9.1-10.5 Violated in 1 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (7.20, 1.45, 30.37 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 67 + HB3 GLU 75 OK 100 100 100 100 2.0-3.4 4687/1.8=89, 4686/3.0=81...(23) QD TYR 102 - HB3 GLU 75 far 0 68 0 - 8.7-10.0 H LYS 65 - HB3 GLU 75 far 0 89 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (7.21, 1.78, 30.37 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 67 + HB2 GLU 75 OK 98 98 100 100 2.1-4.7 4687=86, 4686/3.0=85...(23) QD TYR 102 - HB2 GLU 75 far 0 93 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 8334 from cnoeabs.peaks (9.11, 1.45, 30.37 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.97: H ARG 71 + HB3 GLU 75 OK 97 97 100 100 3.0-4.4 7279=97, 8415/3.0=76...(12) Violated in 0 structures by 0.00 A. Peak 8335 from cnoeabs.peaks (9.10, 1.78, 30.37 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: H ARG 71 + HB2 GLU 75 OK 100 100 100 100 2.3-4.2 7279/1.8=90, 8415/3.0=80...(11) Violated in 0 structures by 0.00 A. Peak 8337 from cnoeabs.peaks (6.80, 1.81, 35.98 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.97: QE TYR 67 + HG2 GLU 75 OK 97 97 100 100 4.2-5.9 4697=95, 4701/1.8=95...(12) QE TYR 67 - HG2 GLU 73 far 0 63 0 - 8.7-11.3 QE TYR 67 - HG3 GLU 73 far 0 61 0 - 9.0-11.9 Violated in 2 structures by 0.04 A. Peak 8338 from cnoeabs.peaks (7.80, 4.36, 62.51 ppm; 4.84 A): 0 out of 1 assignment used, quality = 0.00: H LEU 45 - HA CYS 76 far 0 89 0 - 9.9-11.2 Violated in 20 structures by 5.65 A. Peak 8339 from cnoeabs.peaks (1.25, 2.82, 27.90 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.98: HG LEU 77 + HB2 CYS 76 OK 91 95 100 96 2.8-4.9 1142/364=79...(5) QD1 ILE 80 + HB2 CYS 76 OK 75 78 100 95 3.8-4.8 7416=76, 4745/7328=39...(6) QG2 ILE 80 - HB2 CYS 76 far 0 81 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 8340 from cnoeabs.peaks (2.16, 3.84, 57.64 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HG12 ILE 80 + HA LEU 77 OK 100 100 100 100 2.4-4.1 2.1/7411=100...(10) Violated in 0 structures by 0.00 A. Peak 8341 from cnoeabs.peaks (7.79, 2.84, 37.82 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.63: H GLY 48 + HB2 ASN 79 OK 63 78 80 100 5.4-6.0 6876=76, 3.0/6888=76...(14) H GLY 48 - HB2 TYR 67 far 0 77 0 - 7.7-9.2 H GLY 48 - HB3 TYR 67 far 0 77 0 - 8.5-10.8 Violated in 20 structures by 0.76 A. Peak 8342 from cnoeabs.peaks (1.42, 1.27, 14.08 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 98 + QD1 ILE 80 OK 100 100 100 100 1.9-2.6 7345/7419=52, 7665=48...(26) HB3 LEU 101 + QD1 ILE 80 OK 82 83 100 100 2.8-3.4 1.8/8343=59, 3.1/7418=55...(20) HB2 LEU 51 - QD1 ILE 80 far 0 100 0 - 4.9-5.5 HB VAL 110 - QD1 ILE 80 far 0 71 0 - 7.0-7.9 HD2 LYS 65 - QD1 ILE 80 far 0 73 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 8343 from cnoeabs.peaks (2.08, 1.27, 14.08 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.81: HB2 LEU 101 + QD1 ILE 80 OK 81 81 100 100 3.9-4.7 3.1/7418=68, 3.0/7417=60...(21) HB3 ARG 81 - QD1 ILE 80 far 0 65 0 - 5.7-7.1 HB3 PRO 70 - QD1 ILE 80 far 0 71 0 - 7.2-8.2 HB2 GLN 105 - QD1 ILE 80 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 0.39 A. Peak 8344 from cnoeabs.peaks (0.66, 1.27, 14.08 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 45 - QD1 ILE 80 far 0 97 0 - 5.4-6.6 QD1 LEU 21 - QD1 ILE 80 far 0 100 0 - 8.4-9.5 Violated in 20 structures by 1.60 A. Peak 8345 from cnoeabs.peaks (0.14, 1.27, 14.08 ppm; 5.24 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + QD1 ILE 80 OK 98 100 100 99 4.6-5.4 7873/7706=71...(8) QD2 LEU 84 + QD1 ILE 80 OK 95 100 95 100 5.4-6.1 8356/3.2=86, ~8357=65...(9) QD2 LEU 51 + QD1 ILE 80 OK 84 89 100 95 4.9-5.3 ~7403=60, 7711/7418=40...(8) Violated in 0 structures by 0.00 A. Peak 8346 from cnoeabs.peaks (0.58, 0.87, 29.65 ppm; 5.38 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 77 + HG13 ILE 80 OK 96 97 100 100 4.0-5.6 7419/2.1=88, 7424/3.0=81...(7) QD2 LEU 45 - HG13 ILE 80 poor 16 60 90 30 5.1-7.4 6921/8347=27, 2905/6880=3 QG1 VAL 50 - HG13 ILE 80 far 0 89 0 - 7.7-9.4 Violated in 4 structures by 0.02 A. Peak 8347 from cnoeabs.peaks (1.02, 0.87, 29.65 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 101 + HG13 ILE 80 OK 95 95 100 100 2.1-4.3 7418/2.1=95, 8444/1.8=76...(19) Violated in 0 structures by 0.00 A. Peak 8348 from cnoeabs.peaks (1.01, 2.16, 29.65 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.89: QD2 LEU 101 + HG12 ILE 80 OK 89 89 100 100 2.9-4.5 7418/2.1=97, 8347/1.8=90...(16) QD1 LEU 101 - HG12 ILE 80 far 9 60 15 - 5.3-6.5 QG1 VAL 18 - HB3 GLU 15 far 0 31 0 - 5.9-6.5 QD2 LEU 101 - HB2 GLU 73 far 0 52 0 - 8.8-12.1 QD1 LEU 101 - HB2 GLU 73 far 0 32 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (4.22, 0.87, 29.65 ppm; 5.60 A): 1 out of 3 assignments used, quality = 0.78: HA3 GLY 48 + HG13 ILE 80 OK 78 78 100 100 2.4-4.0 ~6883=74, 7407/1160=70...(14) HA CYS 52 - HG13 ILE 80 far 0 100 0 - 7.4-8.5 HA VAL 66 - HG13 ILE 80 far 0 97 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (4.24, 2.16, 29.65 ppm; 5.39 A): 1 out of 7 assignments used, quality = 0.99: HA3 GLY 48 + HG12 ILE 80 OK 99 99 100 100 2.0-3.8 1.8/6883=86...(14) HA SER 13 - HB3 GLU 15 poor 13 38 35 - 5.6-7.2 HB THR 19 - HB3 GLU 15 far 6 64 10 - 5.7-7.0 HA CYS 52 - HG12 ILE 80 far 0 83 0 - 7.2-8.5 HA THR 17 - HB3 GLU 15 far 0 64 0 - 7.5-8.1 HA VAL 66 - HG12 ILE 80 far 0 65 0 - 7.9-9.5 HA3 GLY 48 - HB2 GLU 73 far 0 63 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (4.26, 1.27, 19.03 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: HA3 GLY 48 + QG2 ILE 80 OK 97 97 100 100 4.1-5.3 6891/7403=54...(16) HA GLN 103 - QG2 ILE 80 far 0 87 0 - 8.8-9.6 Violated in 7 structures by 0.09 A. Peak 8354 from cnoeabs.peaks (0.85, 4.15, 61.33 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 55 + HA PHE 83 OK 94 100 100 94 1.9-2.9 7017=48, 7528/6148=48...(7) QD1 LEU 59 - HA PHE 83 far 0 100 0 - 6.1-9.7 QD2 LEU 114 - HA PHE 83 far 0 100 0 - 6.6-7.6 QD1 LEU 93 - HA PHE 83 far 0 87 0 - 7.7-8.7 HG13 ILE 80 - HA PHE 83 far 0 78 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8355 from cnoeabs.peaks (0.94, 4.15, 61.33 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.92: QD1 ILE 63 + HA PHE 83 OK 92 99 100 93 2.4-3.4 3534=46, 7465/3.0=36...(12) QD1 LEU 55 - HA PHE 83 far 5 100 5 - 4.1-5.6 QD1 LEU 117 - HA PHE 83 far 0 68 0 - 5.8-6.7 QG2 VAL 49 - HA PHE 83 far 0 92 0 - 9.4-10.3 Violated in 4 structures by 0.02 A. Peak 8356 from cnoeabs.peaks (1.26, 0.14, 20.83 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 80 + QD2 LEU 84 OK 99 100 100 100 3.0-3.7 7402/2.1=83, 8359/2.1=59...(14) QD1 ILE 80 - QD2 LEU 84 far 0 100 0 - 5.4-6.1 QG2 THR 116 - QD2 LEU 84 far 0 99 0 - 7.2-7.9 HG LEU 54 - QD2 LEU 84 far 0 85 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 8357 from cnoeabs.peaks (1.27, 0.75, 25.87 ppm; 3.24 A): 1 out of 9 assignments used, quality = 1.00: QG2 ILE 80 + QD1 LEU 84 OK 100 100 100 100 1.9-3.0 7402=92, 8356/2.1=47...(18) QD1 ILE 80 - QD1 LEU 84 far 0 100 0 - 4.5-5.4 HG LEU 54 - QD1 LEU 114 far 0 60 0 - 5.4-6.0 QG2 ILE 80 - QD1 LEU 114 far 0 65 0 - 6.5-7.3 QD1 ILE 80 - QD1 LEU 114 far 0 65 0 - 7.5-8.3 QG2 THR 19 - QD1 LEU 114 far 0 56 0 - 7.6-9.1 QG2 THR 116 - QD1 LEU 114 far 0 65 0 - 8.1-8.5 QG2 THR 116 - QD1 LEU 84 far 0 100 0 - 9.3-10.0 HG LEU 54 - QD1 LEU 84 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8359 from cnoeabs.peaks (1.26, 1.89, 26.06 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.98: QG2 ILE 80 + HG LEU 84 OK 98 99 100 100 2.5-3.5 7402/2.1=91, 8356/2.1=82...(11) QD1 ILE 80 - HG LEU 84 far 0 98 0 - 5.5-6.5 HG LEU 54 - HG LEU 84 far 0 76 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 8360 from cnoeabs.peaks (3.00, 1.42, 18.97 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 102 + QB ALA 98 OK 100 100 100 100 4.1-5.3 2.5/4744=88, 6182/4.5=83...(5) HA VAL 110 - QB ALA 98 far 0 89 0 - 7.6-8.6 HE3 LYS 109 - QB ALA 98 far 0 68 0 - 9.0-10.8 HE2 LYS 109 - QB ALA 98 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 8361 from cnoeabs.peaks (3.19, 1.42, 18.97 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.90: HD2 ARG 81 + QB ALA 98 OK 90 97 95 98 3.0-6.3 3.5/7664=90, 4.7/7435=63 HB3 PHE 83 - QB ALA 98 far 0 85 0 - 7.3-8.3 HA GLN 42 - QB ALA 98 far 0 76 0 - 8.5-10.1 HB3 PHE 83 - QB ALA 89 far 0 50 0 - 9.1-9.6 Violated in 6 structures by 0.14 A. Peak 8362 from cnoeabs.peaks (1.03, 1.74, 44.63 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 120 + HB2 LEU 91 OK 100 100 100 100 3.5-4.4 8364/1.8=83, 2.1/8363=73...(19) QD1 LEU 58 - HB2 LEU 91 far 0 63 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 8363 from cnoeabs.peaks (1.11, 1.74, 44.63 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 120 + HB2 LEU 91 OK 96 96 100 100 3.4-4.1 8365/1.8=88, 8369/3.1=86...(20) QD2 LEU 117 - HB2 LEU 91 far 0 73 0 - 6.4-6.9 QG2 THR 62 - HB2 LEU 91 far 0 100 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 8364 from cnoeabs.peaks (1.03, 1.43, 44.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 120 + HB3 LEU 91 OK 100 100 100 100 2.2-2.9 8362/1.8=78, 2.1/8365=78...(19) Violated in 0 structures by 0.00 A. Peak 8365 from cnoeabs.peaks (1.11, 1.43, 44.63 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 120 + HB3 LEU 91 OK 99 99 100 100 2.1-3.0 8369/3.1=89, 2.1/8364=76...(18) QD2 LEU 117 - HB3 LEU 91 far 0 83 0 - 6.6-7.0 QG2 THR 62 - HB3 LEU 91 far 0 99 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 8366 from cnoeabs.peaks (1.12, 1.49, 26.38 ppm; 4.94 A): 3 out of 10 assignments used, quality = 1.00: QG2 VAL 120 + HG LEU 91 OK 100 100 100 100 3.6-3.8 8369/2.1=99...(17) QG2 VAL 120 + HG LEU 93 OK 72 90 80 100 4.8-6.0 8378/2.1=99, 7605/2.1=91...(14) QD2 LEU 117 + HG LEU 91 OK 23 90 35 73 5.3-6.2 8372/2.1=42, ~4409=21...(6) QG2 THR 62 - HG LEU 91 poor 18 97 50 37 5.4-7.1 7567/4393=16...(4) QD2 LEU 117 - HG LEU 93 far 0 77 0 - 6.8-7.5 QG2 THR 62 - HG2 ARG 92 far 0 40 0 - 7.3-10.9 QG2 VAL 120 - HG2 ARG 92 far 0 43 0 - 8.0-9.4 QG2 THR 62 - HG3 ARG 92 far 0 43 0 - 8.0-10.1 QG2 VAL 120 - HG3 ARG 92 far 0 46 0 - 8.2-9.4 QG2 THR 62 - HG LEU 93 far 0 86 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 8367 from cnoeabs.peaks (1.01, 1.49, 26.38 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.85: QG1 VAL 120 + HG LEU 91 OK 67 71 95 100 4.5-5.3 8370/2.1=69, ~8369=61...(17) QG1 VAL 120 + HG LEU 93 OK 55 59 95 100 4.4-5.4 ~8378=64, ~7605=60...(16) QD1 LEU 58 - HG LEU 91 far 5 100 5 - 5.2-6.0 QG1 VAL 120 - HG2 ARG 92 far 0 25 0 - 7.4-8.2 QD2 LEU 58 - HG LEU 91 far 0 96 0 - 7.4-8.4 QG1 VAL 120 - HG3 ARG 92 far 0 27 0 - 7.5-8.3 QD1 LEU 58 - HG LEU 93 far 0 90 0 - 8.1-9.6 Violated in 16 structures by 0.08 A. Peak 8368 from cnoeabs.peaks (1.24, 0.82, 22.64 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.24: QG2 THR 116 + QD2 LEU 91 OK 24 68 40 86 4.6-5.6 7986/8369=45...(7) HG13 ILE 124 - QD2 LEU 91 far 0 100 0 - 4.8-5.9 Violated in 20 structures by 0.97 A. Peak 8369 from cnoeabs.peaks (1.12, 0.82, 22.64 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 120 + QD2 LEU 91 OK 100 100 100 100 1.8-1.9 8052=60, 2.1/8370=55...(21) QD2 LEU 117 - QD2 LEU 91 far 0 96 0 - 4.8-5.6 QG2 THR 62 - QD2 LEU 91 far 0 93 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 8370 from cnoeabs.peaks (1.02, 0.82, 22.64 ppm; 3.17 A): 2 out of 3 assignments used, quality = 0.95: QG1 VAL 120 + QD2 LEU 91 OK 94 95 100 99 3.0-4.0 2.1/8369=60, 8050=44...(19) QD1 LEU 58 + QD2 LEU 91 OK 23 90 65 39 3.7-4.3 8078/8376=20...(5) QD2 LEU 58 - QD2 LEU 91 far 0 73 0 - 5.2-6.2 Violated in 7 structures by 0.04 A. Peak 8371 from cnoeabs.peaks (1.36, 0.74, 26.35 ppm; 3.70 A): 3 out of 9 assignments used, quality = 0.97: QG2 THR 121 + QD1 LEU 91 OK 86 89 100 97 2.6-3.4 8085=88, 8087/8053=28...(9) HB3 LEU 93 + QD1 LEU 91 OK 72 76 100 95 3.4-3.6 1.8/4482=30, 4489=28...(22) QG2 THR 17 + QD1 LEU 114 OK 23 26 100 89 1.8-1.9 7959/2.1=47, 6336=27...(12) HB2 LEU 111 - QD1 LEU 114 far 2 24 10 - 4.4-5.8 HB3 LEU 59 - QD1 LEU 91 far 0 96 0 - 5.6-7.1 QB ALA 43 - QD1 LEU 114 far 0 33 0 - 7.4-8.0 QG2 THR 17 - QD1 LEU 91 far 0 60 0 - 7.8-8.4 QG2 THR 121 - QD1 LEU 114 far 0 42 0 - 8.5-8.9 HG3 LYS 46 - QD1 LEU 114 far 0 26 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 8372 from cnoeabs.peaks (1.12, 0.74, 26.35 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 120 + QD1 LEU 91 OK 100 100 100 100 1.7-1.9 8369/2.1=73...(25) QD2 LEU 117 + QD1 LEU 91 OK 75 96 100 78 3.5-3.9 8014/8085=40...(11) QD2 LEU 117 - QD1 LEU 114 far 0 48 0 - 4.6-5.2 QG2 THR 62 - QD1 LEU 91 far 0 93 0 - 5.6-6.9 QG2 VAL 50 - QD1 LEU 114 far 0 48 0 - 6.4-7.2 QG2 VAL 120 - QD1 LEU 114 far 0 54 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (1.03, 0.74, 26.35 ppm; 3.83 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 120 + QD1 LEU 91 OK 100 100 100 100 2.4-3.3 8370/2.1=66, 8049=48...(21) QD1 LEU 58 + QD1 LEU 91 OK 42 73 100 58 3.2-4.2 8086/8085=36...(8) QD2 LEU 101 - QD1 LEU 114 poor 16 52 30 - 4.5-5.4 HB3 LEU 21 - QD1 LEU 114 far 0 33 0 - 5.5-6.1 HB3 LEU 27 - QD1 LEU 114 far 0 40 0 - 6.3-7.0 QD1 LEU 58 - QD1 LEU 114 far 0 33 0 - 6.9-7.7 QG1 VAL 120 - QD1 LEU 114 far 0 53 0 - 9.2-9.7 QD2 LEU 101 - QD1 LEU 91 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8374 from cnoeabs.peaks (2.27, 0.82, 22.64 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.95: HB2 CYS 87 + QD2 LEU 91 OK 79 100 80 100 4.4-5.5 7537/3.1=61, ~7588=42...(18) HB VAL 120 + QD2 LEU 91 OK 73 73 100 100 2.0-3.2 2.1/8369=92, 2.1/8370=75...(19) HG2 GLU 56 - QD2 LEU 91 far 0 63 0 - 8.6-10.1 HG3 GLU 94 - QD2 LEU 91 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 8375 from cnoeabs.peaks (2.27, 0.74, 26.35 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: HB2 CYS 87 + QD1 LEU 91 OK 100 100 100 100 2.0-3.2 3.0/7588=82, 7537/3.1=73...(20) HB VAL 120 + QD1 LEU 91 OK 73 73 100 100 3.3-4.0 8091/8085=72, ~8369=72...(19) HG3 GLU 94 - QD1 LEU 91 far 0 100 0 - 6.7-9.3 HG2 GLU 56 - QD1 LEU 91 far 0 63 0 - 8.5-10.2 HG3 GLU 15 - QD1 LEU 114 far 0 34 0 - 8.7-9.8 HB2 CYS 87 - QD1 LEU 114 far 0 53 0 - 9.1-10.0 HG3 GLU 94 - QD1 LEU 114 far 0 53 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (4.40, 0.82, 22.64 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.79: HA THR 121 + QD2 LEU 91 OK 79 97 100 82 3.9-4.6 ~8085=55, 8064/8369=32...(5) HB THR 116 - QD2 LEU 91 far 0 60 0 - 6.1-7.3 HA LEU 93 - QD2 LEU 91 far 0 87 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 8377 from cnoeabs.peaks (1.27, 0.83, 25.26 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: QG2 THR 116 + QD1 LEU 93 OK 100 100 100 100 1.8-3.0 7988=99, 8379/2.1=53...(19) QG2 ILE 80 - QD1 LEU 93 far 0 100 0 - 7.7-8.8 HG LEU 54 - QD1 LEU 93 far 0 92 0 - 7.8-8.4 HG13 ILE 124 - QD1 LEU 93 far 0 63 0 - 9.7-11.1 QD1 ILE 80 - QD1 LEU 93 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 8378 from cnoeabs.peaks (1.11, 0.83, 25.26 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.63: QG2 VAL 120 + QD1 LEU 93 OK 63 99 65 99 3.3-4.6 7605/2.1=55...(22) QD2 LEU 117 - QD1 LEU 93 far 0 83 0 - 4.8-5.3 QG2 THR 62 - QD1 LEU 93 far 0 99 0 - 8.1-9.4 Violated in 20 structures by 0.74 A. Peak 8379 from cnoeabs.peaks (1.26, 0.76, 24.83 ppm; 3.21 A): 1 out of 8 assignments used, quality = 0.93: QG2 THR 116 + QD2 LEU 93 OK 93 93 100 99 3.2-3.3 7988/2.1=65, 7989=43...(18) HG LEU 54 - QD2 LEU 93 far 0 65 0 - 7.1-8.2 QG2 ILE 80 - QD2 LEU 93 far 0 96 0 - 8.0-8.6 HG13 ILE 124 - QD2 LEU 93 far 0 90 0 - 8.3-9.6 QG2 THR 116 - QD2 LEU 111 far 0 67 0 - 8.5-9.6 QG2 THR 116 - HG LEU 111 far 0 75 0 - 8.5-10.3 QG2 THR 19 - QD2 LEU 111 far 0 77 0 - 9.0-11.3 QG2 ILE 80 - QD2 LEU 111 far 0 70 0 - 9.7-10.5 Violated in 16 structures by 0.04 A. Peak 8380 from cnoeabs.peaks (7.85, 0.97, 21.16 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.96: H GLY 88 + QG2 THR 95 OK 96 96 100 100 3.5-4.3 7552=96, 432/8529=74...(9) H PHE 83 - QG2 THR 95 far 0 100 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 8383 from cnoeabs.peaks (3.00, 7.27, 133.92 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.92: HA VAL 110 + QD PHE 96 OK 92 92 100 100 2.7-3.7 3.2/4715=80, 7883/2.4=66...(19) HE2 LYS 109 - QD PHE 96 far 9 59 15 - 5.5-6.7 HE3 LYS 109 - QD PHE 96 far 0 59 0 - 5.8-7.0 HB3 TYR 102 - QD PHE 96 far 0 100 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (6.76, 3.71, 46.42 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 42 + HA2 GLY 104 OK 99 99 100 100 2.0-4.1 6797=94, 6798/1.8=82...(7) HZ PHE 107 - HA2 GLY 104 far 0 100 0 - 8.2-9.1 HD22 ASN 99 - HA2 GLY 104 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 8391 from cnoeabs.peaks (3.65, 1.21, 24.60 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 41 + QG2 VAL 18 OK 100 100 100 100 3.7-4.8 6748=100, 2806/8266=79...(10) Violated in 12 structures by 0.20 A. Peak 8392 from cnoeabs.peaks (4.14, 1.21, 24.60 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 37 + QG2 VAL 18 OK 100 100 100 100 3.2-4.0 6672=89, 2.3/6677=74...(16) HA GLU 28 - QG2 VAL 18 far 0 93 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (4.33, 1.21, 24.60 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HB THR 17 + QG2 VAL 18 OK 100 100 100 100 3.1-3.4 44/825=75, 820/6328=65...(9) HA PHE 40 - QG2 VAL 18 far 5 99 5 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (6.77, 1.21, 24.60 ppm; 5.19 A): 1 out of 4 assignments used, quality = 0.94: HZ PHE 107 + QG2 VAL 18 OK 94 95 100 100 4.9-6.0 4773/8401=72...(8) H LEU 27 - QG2 VAL 18 far 0 97 0 - 8.2-8.9 HH2 TRP 20 - QG2 VAL 18 far 0 68 0 - 9.4-9.7 HE21 GLN 42 - QG2 VAL 18 far 0 100 0 - 9.6-11.9 Violated in 17 structures by 0.42 A. Peak 8395 from cnoeabs.peaks (0.50, 1.21, 24.60 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + QG2 VAL 18 OK 100 100 100 100 2.9-4.1 6634=100, 8251/2.1=85...(15) Violated in 0 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (0.18, 1.21, 24.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 34 + QG2 VAL 18 OK 100 100 100 100 2.0-4.0 6650=99, 6651/2.1=91...(13) QD2 LEU 51 - QG2 VAL 18 far 0 81 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 8397 from cnoeabs.peaks (0.91, 1.21, 24.60 ppm; 2.84 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 41 + QG2 VAL 18 OK 86 87 100 99 1.9-3.0 8267=71, 2.1/8266=55...(21) QD2 LEU 41 + QG2 VAL 18 OK 70 71 100 99 1.7-1.9 8266=58, 2.1/8267=53...(18) QD2 LEU 27 - QG2 VAL 18 far 15 98 15 - 3.2-4.3 QD1 LEU 27 - QG2 VAL 18 far 0 96 0 - 4.8-6.2 QG2 VAL 115 - QG2 VAL 18 far 0 97 0 - 6.4-6.9 QG2 ILE 22 - QG2 VAL 18 far 0 97 0 - 6.7-7.1 HB2 GLN 42 - QG2 VAL 18 far 0 100 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 8398 from cnoeabs.peaks (1.45, 1.21, 24.60 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 14 + QG2 VAL 18 OK 93 93 100 100 2.6-4.1 8263/8266=72...(14) HB3 LEU 45 - QG2 VAL 18 far 0 100 0 - 8.6-9.5 HG LEU 24 - QG2 VAL 18 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8399 from cnoeabs.peaks (1.65, 1.21, 24.60 ppm; 4.40 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 41 + QG2 VAL 18 OK 97 97 100 100 4.3-5.2 6749=88, 1.8/8401=87...(15) HB ILE 34 + QG2 VAL 18 OK 95 100 95 100 3.5-5.4 2.1/6634=83, 3.2/6650=65...(7) HG LEU 27 - QG2 VAL 18 far 0 99 0 - 5.6-6.7 HB3 GLN 42 - QG2 VAL 18 far 0 97 0 - 7.8-9.0 HB3 LYS 32 - QG2 VAL 18 far 0 99 0 - 9.0-11.0 HG LEU 51 - QG2 VAL 18 far 0 96 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (1.81, 1.21, 24.60 ppm; 3.66 A): 2 out of 3 assignments used, quality = 0.95: HG LEU 41 + QG2 VAL 18 OK 85 85 100 100 2.1-3.8 2.1/8266=82, 2.1/8267=79...(14) HB2 PRO 37 + QG2 VAL 18 OK 65 65 100 99 1.9-2.9 2.3/8392=52, 6677=47...(16) HB2 LYS 32 - QG2 VAL 18 far 0 65 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 8401 from cnoeabs.peaks (1.97, 1.21, 24.60 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.88: HB2 LEU 41 + QG2 VAL 18 OK 88 97 90 100 4.1-5.0 3.1/8266=74, 6746=72...(16) HB3 PRO 30 - QG2 VAL 18 far 0 71 0 - 6.1-7.7 HG LEU 45 - QG2 VAL 18 far 0 100 0 - 6.2-8.6 HG LEU 114 - QG2 VAL 18 far 0 99 0 - 7.4-8.0 HB2 MET 11 - QG2 VAL 18 far 0 95 0 - 8.0-12.2 Violated in 20 structures by 0.53 A. Peak 8402 from cnoeabs.peaks (2.06, 1.21, 24.60 ppm; 4.71 A): 3 out of 7 assignments used, quality = 1.00: HG3 PRO 37 + QG2 VAL 18 OK 99 99 100 100 2.3-4.0 2.3/6677=85, 1.8/6683=68...(10) HG LEU 21 + QG2 VAL 18 OK 71 71 100 100 5.3-5.5 2.1/6369=79, ~6359=48...(13) HB2 GLU 15 + QG2 VAL 18 OK 53 60 90 97 4.6-5.8 3.0/6319=80, ~6320=48...(7) HB3 GLN 16 - QG2 VAL 18 far 0 78 0 - 6.0-6.8 HB2 GLN 16 - QG2 VAL 18 far 0 81 0 - 6.0-7.1 HB3 GLU 38 - QG2 VAL 18 far 0 100 0 - 6.4-8.0 HB2 LEU 114 - QG2 VAL 18 far 0 73 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 8403 from cnoeabs.peaks (2.21, 1.21, 24.60 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 37 + QG2 VAL 18 OK 100 100 100 100 2.0-2.9 1.8/6677=73, 8257=66...(17) HG2 PRO 37 + QG2 VAL 18 OK 98 98 100 100 2.7-4.6 2.3/6677=66, 2.3/8257=48...(14) HG2 GLU 38 - QG2 VAL 18 far 0 60 0 - 5.9-7.6 HG2 GLU 28 - QG2 VAL 18 far 0 85 0 - 7.4-10.8 HG3 GLU 28 - QG2 VAL 18 far 0 81 0 - 8.0-11.4 HB VAL 26 - QG2 VAL 18 far 0 90 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8404 from cnoeabs.peaks (1.81, 0.99, 21.76 ppm; 3.56 A): 3 out of 8 assignments used, quality = 0.84: HB3 ARG 57 + QD2 LEU 58 OK 64 100 75 85 2.9-4.8 266/3375=46, 3.0/7038=24...(9) HB2 PRO 37 + QG1 VAL 18 OK 43 67 65 97 3.5-5.3 6677/2.1=43, ~8392=31...(14) HG LEU 41 + QG1 VAL 18 OK 22 63 35 99 3.9-5.9 2.1/6366=47, ~8267=44...(13) HB2 PRO 60 - QD2 LEU 58 far 0 100 0 - 6.8-8.7 HB3 GLU 56 - QD2 LEU 58 far 0 90 0 - 6.9-7.8 HB2 LYS 32 - QG1 VAL 18 far 0 67 0 - 7.6-10.4 HG13 ILE 63 - QD2 LEU 58 far 0 96 0 - 8.6-9.9 HG3 ARG 53 - QD2 LEU 58 far 0 85 0 - 9.2-10.8 Violated in 7 structures by 0.02 A. Peak 8405 from cnoeabs.peaks (8.47, 1.21, 24.60 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.96: H PHE 40 + QG2 VAL 18 OK 83 89 95 99 4.8-5.9 4.5/6351=66...(10) H GLN 16 + QG2 VAL 18 OK 76 78 100 97 4.4-5.2 3.6/6319=76, 4.6/6328=56...(6) H SER 13 - QG2 VAL 18 far 0 60 0 - 6.9-8.1 H GLU 28 - QG2 VAL 18 far 0 65 0 - 7.6-8.9 H LYS 31 - QG2 VAL 18 far 0 71 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 8406 from cnoeabs.peaks (8.09, 0.88, 21.00 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.93: HD22 ASN 79 + QG1 VAL 49 OK 93 93 100 100 4.4-6.0 7383/2.1=91, ~7381=77...(12) H LEU 55 - QG1 VAL 49 far 0 63 0 - 7.4-8.1 H SER 78 - QG1 VAL 49 far 0 83 0 - 8.9-9.8 Violated in 16 structures by 0.39 A. Peak 8407 from cnoeabs.peaks (8.54, 0.88, 21.00 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: H ARG 53 + QG1 VAL 49 OK 100 100 100 100 3.7-4.2 6961=84, 1014/6903=62...(13) Violated in 0 structures by 0.00 A. Peak 8408 from cnoeabs.peaks (7.26, 0.14, 19.30 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 96 + QG1 VAL 110 OK 97 97 100 100 2.6-3.3 4727/2.1=57, 2.2/7857=55...(27) QD PHE 96 + QG1 VAL 110 OK 88 89 100 100 3.8-4.2 4715/2.1=54, 4818/3.2=47...(19) Violated in 0 structures by 0.00 A. Peak 8409 from cnoeabs.peaks (7.12, 0.93, 24.23 ppm; 3.97 A): 2 out of 7 assignments used, quality = 0.82: QD PHE 40 + QD1 LEU 27 OK 64 100 65 98 3.1-5.2 2.2/8410=75, 6533/2.1=53...(10) QD PHE 40 + QD1 LEU 41 OK 50 70 75 96 3.6-5.4 167/948=48, 6765/2.1=46...(11) QD PHE 83 - QD1 LEU 117 lone 6 60 55 17 3.9-5.3 7002/3238=10, 7000/3224=8 H LEU 93 - QD1 LEU 117 far 0 30 0 - 6.1-6.6 HE ARG 53 - QD1 LEU 27 far 0 90 0 - 7.4-10.4 QD PHE 83 - QD1 LEU 41 far 0 67 0 - 8.0-10.6 QD PHE 83 - QD1 LEU 27 far 0 99 0 - 9.4-10.7 Violated in 14 structures by 0.07 A. Peak 8410 from cnoeabs.peaks (7.22, 0.93, 24.23 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.99: QE PHE 40 + QD1 LEU 27 OK 99 100 100 99 2.0-3.9 6534/2.1=66, 2.2/8411=46...(12) QE PHE 40 - QD1 LEU 41 far 3 70 5 - 3.8-6.9 H VAL 26 - QD1 LEU 27 far 0 68 0 - 5.8-6.1 QE PHE 96 - QD1 LEU 117 far 0 41 0 - 7.1-8.0 QE PHE 96 - QD1 LEU 41 far 0 48 0 - 7.7-8.9 H VAL 26 - QD1 LEU 41 far 0 40 0 - 8.3-11.5 Violated in 5 structures by 0.03 A. Peak 8411 from cnoeabs.peaks (7.30, 0.93, 24.23 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.97: HZ PHE 40 + QD1 LEU 27 OK 96 97 100 99 2.6-4.2 2.2/8410=74, 6535/2.1=59...(10) HZ2 TRP 20 + QD1 LEU 117 OK 35 35 100 100 3.8-4.4 4649/2.1=46, ~4661=45...(16) HZ PHE 40 - QD1 LEU 41 far 0 64 0 - 5.4-8.9 HD1 TRP 20 - QD1 LEU 117 far 0 46 0 - 7.9-8.6 HD1 TRP 20 - QD1 LEU 41 far 0 53 0 - 8.5-10.5 HZ2 TRP 20 - QD1 LEU 41 far 0 40 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8412 from cnoeabs.peaks (7.98, 0.93, 24.55 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.93: H THR 17 + QD1 LEU 41 OK 89 90 100 99 3.8-5.0 4.0/8265=64...(9) H SER 44 + QD1 LEU 27 OK 30 33 100 90 4.1-5.0 2.9/6827=60, 6824=42...(6) H SER 44 - QD1 LEU 41 far 3 57 5 - 4.8-6.8 H LEU 114 - QD1 LEU 41 far 0 99 0 - 5.6-6.8 H THR 17 - QD1 LEU 27 far 0 57 0 - 9.4-10.4 Violated in 1 structures by 0.01 A. Peak 8413 from cnoeabs.peaks (6.99, 0.93, 24.55 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 107 + QD1 LEU 41 OK 100 100 100 100 2.3-3.8 6767/2.1=77, ~4774=51...(32) HD22 ASN 12 - QD1 LEU 41 far 0 57 0 - 5.2-9.9 QE PHE 107 - QD1 LEU 27 far 0 70 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 8414 from cnoeabs.peaks (1.87, 1.40, 26.19 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 58 + HG LEU 59 OK 98 100 100 98 2.3-4.8 5646/1056=64, 8304=53...(9) HG LEU 55 + HG LEU 59 OK 80 93 90 95 4.3-5.9 8298/3.0=54, 3246/2.1=38...(11) HB2 ARG 92 - HG LEU 59 far 0 99 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 8416 from cnoeabs.peaks (3.50, 3.12, 39.63 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.98: HB2 PHE 96 + HB3 ASP 100 OK 98 98 100 100 2.8-4.8 2.4/4819=91, ~7686=67...(6) Violated in 0 structures by 0.00 A. Peak 8417 from cnoeabs.peaks (1.35, 7.22, 133.27 ppm; 6.01 A): 2 out of 3 assignments used, quality = 0.99: HG2 LYS 46 + QD TYR 102 OK 90 90 100 100 2.1-3.1 2.9/4743=95, 2.9/4825=91...(20) HG3 LYS 46 + QD TYR 102 OK 90 90 100 100 2.3-4.1 2.9/4743=95, 2.9/4825=91...(20) QB ALA 43 - QD TYR 102 far 0 96 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 8418 from cnoeabs.peaks (1.98, 3.61, 57.62 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 114 + HA LEU 111 OK 100 100 100 100 2.5-2.9 2.1/7945=67...(16) HB2 LEU 41 - HA LEU 111 far 0 100 0 - 5.4-6.4 HG LEU 45 - HA LEU 111 far 0 98 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 8419 from cnoeabs.peaks (8.77, 2.88, 38.58 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.82: H GLU 15 + HB3 ASN 12 OK 82 100 100 82 2.3-4.7 806/6285=65, 809/8176=47 Violated in 0 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (0.80, 0.98, 21.91 ppm; 3.02 A): 1 out of 10 assignments used, quality = 0.78: QD1 ILE 22 + QG1 VAL 18 OK 78 100 100 78 2.3-3.0 6652/6651=25...(9) HB2 ASN 118 - QD2 LEU 58 far 0 76 0 - 4.5-7.3 QD2 LEU 91 - QD2 LEU 58 far 0 85 0 - 5.2-6.2 QD1 LEU 111 - QG1 VAL 18 far 0 99 0 - 6.4-7.4 QD1 LEU 93 - QD2 LEU 58 far 0 60 0 - 8.1-9.2 QG1 VAL 115 - QD2 LEU 58 far 0 58 0 - 8.2-9.5 QG1 VAL 115 - QG1 VAL 18 far 0 68 0 - 9.3-9.9 HB2 ASN 118 - QG1 VAL 18 far 0 87 0 - 9.8-11.5 QD1 LEU 111 - QD2 LEU 58 far 0 90 0 - 9.8-11.3 QD1 ILE 22 - QD2 LEU 58 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (4.52, 1.26, 21.73 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.66: HB THR 23 + QG2 THR 19 OK 66 100 100 66 3.4-5.5 5987/6379=66 HA PRO 30 - QG2 THR 19 far 0 89 0 - 8.1-10.3 HA LEU 27 - QG2 THR 19 far 0 89 0 - 9.4-10.3 Violated in 1 structures by 0.02 A. Peak 8422 from cnoeabs.peaks (8.95, 2.19, 31.17 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 54 + HB VAL 26 OK 99 99 100 100 2.9-3.5 8389=96, 8231/2.1=90...(17) H LEU 54 - HB VAL 49 far 0 79 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (3.65, 4.25, 48.06 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 80 + HA3 GLY 48 OK 97 97 100 100 3.5-4.6 8512=82, 3.0/7407=73...(10) HA LYS 46 + HA3 GLY 48 OK 68 98 95 73 5.0-6.1 6854/3.0=36...(7) HA LEU 41 - HA3 GLY 48 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (0.21, 3.56, 57.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.57: QD2 LEU 21 + HA LEU 51 OK 57 78 100 73 4.3-4.8 3217/8425=25...(7) QD1 LEU 54 - HA LEU 51 far 15 100 15 - 4.9-5.9 Violated in 19 structures by 0.25 A. Peak 8425 from cnoeabs.peaks (0.70, 3.56, 57.49 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 54 + HA LEU 51 OK 98 100 100 98 2.7-3.9 3.1/6052=50, 3.1/6055=46...(11) QD1 LEU 114 - HA LEU 51 far 0 83 0 - 4.9-5.9 QG1 VAL 66 - HA LEU 51 far 0 99 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (0.57, 3.56, 57.49 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 50 + HA LEU 51 OK 95 99 100 96 3.5-4.0 8237/1625=46, 222/2.9=46...(8) QD2 LEU 45 + HA LEU 51 OK 76 85 100 90 2.7-4.8 6847=47, 6842/3096=40...(8) Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (4.21, 1.74, 29.79 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.95: HA VAL 26 + HB2 ARG 53 OK 95 95 100 100 3.1-4.2 8691=94, 3.0/8210=81...(16) HA CYS 52 - HB2 ARG 53 poor 19 93 20 - 5.6-6.6 HA PRO 68 - HB2 ARG 53 far 0 81 0 - 7.7-9.2 HA VAL 66 - HB2 ARG 53 far 0 99 0 - 8.1-11.0 HA ILE 22 - HB2 ARG 53 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8428 from cnoeabs.peaks (4.21, 3.18, 43.53 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.47: HA VAL 26 + HD2 ARG 53 OK 47 95 50 100 4.2-6.9 8690=73, 8429/1.8=73...(12) HA CYS 52 - HD2 ARG 53 far 5 93 5 - 4.8-8.1 HA PRO 68 - HD2 ARG 53 far 0 81 0 - 6.0-7.7 HA VAL 66 - HD2 ARG 53 far 0 99 0 - 6.1-10.1 HA VAL 66 - HD2 ARG 81 far 0 55 0 - 9.1-12.0 Violated in 20 structures by 1.17 A. Peak 8429 from cnoeabs.peaks (4.20, 3.10, 43.53 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.50: HA VAL 26 + HD3 ARG 53 OK 50 90 55 100 2.7-6.7 8428/1.8=79, 8689=72...(11) HA CYS 52 - HD3 ARG 53 far 9 89 10 - 4.9-8.2 HA PRO 68 - HD3 ARG 53 far 0 87 0 - 5.5-7.5 HA VAL 66 - HD3 ARG 53 far 0 97 0 - 6.4-11.0 HA ILE 22 - HD3 ARG 53 far 0 97 0 - 9.1-12.9 Violated in 9 structures by 0.90 A. Peak 8430 from cnoeabs.peaks (4.18, 1.83, 27.58 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.80: HA ARG 92 + HB3 ARG 92 OK 80 80 100 100 2.8-2.8 3.0=100 HA PRO 68 - HG3 ARG 53 far 0 100 0 - 5.6-8.1 HA GLU 56 - HG3 ARG 53 far 0 90 0 - 6.7-9.4 HA GLU 28 - HG3 ARG 53 far 0 65 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8431 from cnoeabs.peaks (4.20, 2.02, 29.79 ppm; 4.43 A): 2 out of 12 assignments used, quality = 0.84: HA VAL 26 + HB3 ARG 53 OK 76 76 100 100 3.2-3.8 8427/1.8=63, 8429/3.6=60...(16) HA GLU 56 + HB2 GLU 56 OK 32 32 100 100 2.7-3.0 3.0=100 HA CYS 52 - HB2 GLU 56 far 4 40 10 - 5.0-7.3 HA CYS 52 - HB3 ARG 53 far 0 73 0 - 5.8-6.6 HA GLU 56 - HB3 ARG 53 far 0 60 0 - 6.9-8.0 HA3 GLY 61 - HB2 GLU 56 far 0 64 0 - 6.9-9.2 HA VAL 26 - HB2 GLU 56 far 0 42 0 - 7.2-8.6 HA PRO 68 - HB3 ARG 53 far 0 97 0 - 7.7-9.5 HA VAL 66 - HB3 ARG 53 far 0 89 0 - 7.7-10.9 HA ARG 92 - HB2 GLU 94 far 0 50 0 - 8.7-9.0 HA ILE 22 - HB3 ARG 53 far 0 87 0 - 8.8-9.6 HA VAL 66 - HB2 GLU 56 far 0 51 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 8432 from cnoeabs.peaks (2.20, 1.74, 29.79 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 26 + HB2 ARG 53 OK 100 100 100 100 2.7-3.4 8210=99, 2.1/8219=74...(19) HB VAL 49 - HB2 ARG 53 far 0 96 0 - 5.4-7.6 Violated in 0 structures by 0.00 A. Peak 8433 from cnoeabs.peaks (7.20, 0.71, 26.03 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.56: QD TYR 102 + QD1 LEU 77 OK 38 38 100 100 2.9-4.1 4748/2.1=76, ~7349=58...(19) QD PHE 107 + QD1 LEU 114 OK 30 80 45 83 5.1-5.9 7858/7875=69...(6) HE ARG 81 - QD1 LEU 77 far 0 42 0 - 6.4-9.6 QE PHE 40 - QD1 LEU 114 far 0 70 0 - 6.8-8.0 QD TYR 67 - QD1 LEU 77 far 0 57 0 - 7.2-8.0 QE PHE 40 - QD2 LEU 54 far 0 85 0 - 8.3-9.3 QD PHE 107 - QD2 LEU 54 far 0 95 0 - 8.3-9.3 QD TYR 102 - QD1 LEU 114 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8434 from cnoeabs.peaks (0.63, 1.49, 43.52 ppm; 3.76 A): 3 out of 8 assignments used, quality = 0.76: QG2 VAL 26 + HB2 LEU 24 OK 51 52 100 99 2.1-3.0 8216/1.8=58, 8214/3.1=50...(17) QG1 VAL 26 + HB2 LEU 24 OK 35 36 100 96 2.8-3.7 ~8216=39, 8614/1.8=32...(15) QD2 LEU 24 + HB2 LEU 24 OK 26 26 100 100 3.2-3.2 3.1=100 QD2 LEU 24 - HB3 LEU 58 far 0 60 0 - 4.8-5.6 QD1 LEU 21 - HB2 LEU 24 far 0 39 0 - 5.5-5.8 QG1 VAL 26 - HB3 LEU 58 far 0 78 0 - 7.6-8.2 QD1 LEU 45 - HB2 LEU 24 far 0 50 0 - 8.4-10.5 QG2 VAL 26 - HB3 LEU 58 far 0 98 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8435 from cnoeabs.peaks (0.06, 1.49, 43.52 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.55: QD1 LEU 24 + HB2 LEU 24 OK 55 55 100 100 2.4-2.5 3.1=100 QD1 LEU 24 - HB3 LEU 58 far 0 100 0 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 8436 from cnoeabs.peaks (2.33, 0.77, 21.33 ppm; 5.17 A): 3 out of 6 assignments used, quality = 0.99: HB2 GLU 82 + QG2 VAL 66 OK 88 98 100 90 2.8-5.8 3.0/7453=31, 3.7/7456=28...(12) HB3 GLU 82 + QG2 VAL 66 OK 84 98 95 90 3.0-6.1 3.0/7453=31, 3.7/7456=28...(12) HG3 GLU 56 + QG2 VAL 66 OK 36 92 90 43 3.4-6.2 1.8/8509=19, 7026=17...(5) HG2 PRO 70 - QG2 VAL 66 far 0 87 0 - 6.1-8.7 HB2 LEU 54 - QG2 VAL 66 far 0 100 0 - 7.2-8.5 HB3 PRO 60 - QG2 VAL 66 far 0 97 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 8437 from cnoeabs.peaks (9.24, 2.95, 35.00 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 64 + HG3 GLU 82 OK 100 100 100 100 3.3-5.6 299/7162=85, 7155/1.8=82...(8) Violated in 2 structures by 0.04 A. Peak 8438 from cnoeabs.peaks (9.24, 2.52, 35.00 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H GLU 64 + HG2 GLU 82 OK 100 100 100 100 2.8-4.6 7155=95, 8437/1.8=88...(8) Violated in 0 structures by 0.00 A. Peak 8439 from cnoeabs.peaks (1.91, 4.13, 56.52 ppm; 4.21 A): 2 out of 10 assignments used, quality = 0.99: HB ILE 80 + HA ALA 98 OK 99 99 100 100 3.4-4.1 2.1/7410=92, 7425/2.1=72...(14) HG LEU 58 + HA ARG 57 OK 37 51 85 86 4.9-5.3 1049/3.6=61, ~7037=24...(6) HG LEU 84 - HA ALA 98 far 0 65 0 - 5.7-6.2 HB2 ARG 81 - HA ALA 98 far 0 99 0 - 6.2-7.5 HB2 LYS 109 - HA ASN 108 far 0 75 0 - 6.6-6.6 HB2 LEU 84 - HA ALA 98 far 0 96 0 - 7.1-8.2 HB2 GLU 38 - HA ASN 108 far 0 65 0 - 7.4-9.1 HB2 LYS 109 - HA ALA 98 far 0 78 0 - 7.9-9.0 HB3 GLU 73 - HA ALA 98 far 0 100 0 - 9.1-12.5 HB2 LEU 21 - HA ARG 57 far 0 58 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (2.17, 1.03, 27.12 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.96: HG12 ILE 80 + QD2 LEU 101 OK 96 96 100 100 2.9-4.5 2.1/7418=91, 3.2/7401=74...(16) HB VAL 49 - QD2 LEU 101 far 0 96 0 - 7.8-8.6 HB2 GLU 73 - QD2 LEU 101 far 0 92 0 - 8.8-12.1 HB VAL 26 - QD2 LEU 101 far 0 83 0 - 9.4-10.1 Violated in 5 structures by 0.01 A. Peak 8445 from cnoeabs.peaks (1.39, 0.99, 22.75 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 110 + QD1 LEU 101 OK 99 99 100 100 3.5-4.2 2.1/7708=84, 2.1/7709=81...(12) HB2 LEU 111 - QD1 LEU 101 far 0 100 0 - 6.9-8.7 Violated in 10 structures by 0.10 A. Peak 8446 from cnoeabs.peaks (3.64, 1.61, 27.58 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.97: HA LYS 46 + HG LEU 101 OK 97 97 100 100 2.0-3.2 6860=92, 6859/2.1=89...(16) HA ILE 80 - HG LEU 101 far 0 97 0 - 6.4-7.0 HD2 PRO 70 - HG2 ARG 53 far 0 65 0 - 7.9-11.1 HA ILE 80 - HG2 ARG 53 far 0 100 0 - 8.9-11.9 HA LEU 41 - HG LEU 101 far 0 96 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 8447 from cnoeabs.peaks (4.03, 1.62, 27.50 ppm; 5.07 A): 1 out of 8 assignments used, quality = 0.94: HA TYR 102 + HG LEU 101 OK 94 95 100 100 3.1-3.4 7739/2.1=76, 2.9/503=75...(12) HA PHE 107 - HB3 GLN 42 poor 6 24 25 - 4.4-7.2 HA TYR 102 - HB3 GLN 42 far 2 39 5 - 5.6-8.9 HA PHE 107 - HG LEU 101 far 0 65 0 - 6.6-7.2 HA LEU 55 - HG2 ARG 53 far 0 70 0 - 8.6-9.8 HA ALA 14 - HB3 GLN 42 far 0 40 0 - 9.1-11.0 HD3 PRO 37 - HB3 GLN 42 far 0 42 0 - 9.7-11.7 HA LYS 109 - HB3 GLN 42 far 0 33 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 8448 from cnoeabs.peaks (2.71, 2.28, 33.51 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.94: HB3 ASN 99 + HG3 GLN 105 OK 87 98 100 89 3.8-4.9 1.8/7785=61, 8533=45...(5) HB3 ASN 99 + HG2 GLN 105 OK 55 98 65 86 5.1-6.3 ~7785=46, 8533=41...(5) HB3 ASN 106 - HG3 GLN 105 far 0 99 0 - 5.8-5.9 HB3 ASN 106 - HG2 GLN 105 far 0 99 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 8449 from cnoeabs.peaks (0.02, 1.86, 32.56 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + HB3 LYS 109 OK 99 100 100 100 2.9-3.2 8450/1.8=79, 1336/553=79...(7) Violated in 0 structures by 0.00 A. Peak 8450 from cnoeabs.peaks (0.01, 1.94, 32.56 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + HB2 LYS 109 OK 99 100 100 100 4.0-4.5 8449/1.8=80, 1336/552=78...(6) Violated in 0 structures by 0.00 A. Peak 8452 from cnoeabs.peaks (4.82, 1.86, 32.56 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 96 + HB3 LYS 109 OK 99 99 100 100 3.9-4.8 8453/1.8=83, 3.0/7847=70...(11) HA ASP 97 - HB3 LYS 109 far 0 60 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 8453 from cnoeabs.peaks (4.81, 1.94, 32.56 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 96 + HB2 LYS 109 OK 100 100 100 100 3.0-3.7 8452/1.8=77, 3.0/7846=74...(11) Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (4.82, 1.76, 28.93 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.96: HA PHE 96 + HD3 LYS 109 OK 91 93 100 98 2.7-3.7 8589/3.0=68, 8452/3.9=36...(13) HA PHE 96 + HD2 LYS 109 OK 50 93 55 98 3.0-5.3 8589/3.0=68, 8452/3.9=36...(14) HA ASP 97 - HD3 LYS 109 far 0 80 0 - 5.4-7.4 HA ASP 97 - HD2 LYS 109 far 0 81 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (0.82, 4.44, 62.45 ppm; 4.95 A): 2 out of 13 assignments used, quality = 0.98: QD1 LEU 93 + HA SER 113 OK 97 97 100 100 2.6-3.0 8525=96, 7985/6232=75...(8) QD2 LEU 91 + HA THR 121 OK 36 45 100 79 3.9-4.6 ~8085=58, 8376=31...(4) QD1 LEU 59 - HA THR 121 poor 6 28 20 - 5.0-7.5 QD1 LEU 111 - HA SER 113 far 0 78 0 - 6.3-7.4 QG1 VAL 115 - HA SER 113 far 0 97 0 - 6.4-6.9 HB2 ASN 118 - HA THR 121 far 0 45 0 - 7.6-8.6 QD2 LEU 91 - HA SER 113 far 0 100 0 - 7.7-8.9 QD2 LEU 55 - HA SER 113 far 0 60 0 - 8.1-9.2 QD1 LEU 93 - HA THR 121 far 0 42 0 - 8.2-9.6 HB2 ASN 118 - HA SER 113 far 0 100 0 - 8.4-9.6 QD1 LEU 59 - HA SER 113 far 0 76 0 - 8.9-12.0 QD2 LEU 55 - HA THR 121 far 0 21 0 - 9.4-10.9 QG1 VAL 115 - HA THR 121 far 0 41 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8456 from cnoeabs.peaks (1.26, 1.94, 32.09 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.97: QG2 THR 116 + HB3 LYS 119 OK 96 96 100 100 4.0-4.7 7990/1.8=74, 3.2/6253=61...(17) HG3 LYS 32 + HB3 PRO 30 OK 23 88 45 58 3.8-7.3 906/6610=58 QG2 THR 19 - HB3 PRO 30 far 0 88 0 - 7.3-9.4 HG13 ILE 124 - HB3 LYS 119 far 0 87 0 - 9.0-9.6 Violated in 5 structures by 0.02 A. Peak 8457 from cnoeabs.peaks (1.27, 1.88, 32.09 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 116 + HB2 LYS 119 OK 100 100 100 100 3.0-3.5 7990=65, 8054/8032=54...(18) Violated in 0 structures by 0.00 A. Peak 8458 from cnoeabs.peaks (8.31, 4.27, 53.98 ppm; 5.43 A): 1 out of 3 assignments used, quality = 0.82: H GLY 125 + HA ALA 122 OK 82 97 100 84 3.7-4.0 1527/8111=81, 4.6/8095=15 H CYS 87 - HA ALA 89 far 0 31 0 - 6.6-7.0 H THR 62 - HA ALA 89 far 0 28 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8459 from cnoeabs.peaks (3.71, 1.33, 22.28 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 20 + QG2 THR 17 OK 100 100 100 100 3.2-5.2 4.2/6344=66, 1.8/8462=65...(9) HD3 PRO 30 - QG2 THR 17 far 0 90 0 - 8.6-10.0 Violated in 7 structures by 0.09 A. Peak 8460 from cnoeabs.peaks (3.62, 1.33, 22.28 ppm; 4.77 A): 3 out of 4 assignments used, quality = 1.00: HA VAL 115 + QG2 THR 17 OK 99 100 100 99 3.7-4.9 5102/7977=77...(8) HA LEU 111 + QG2 THR 17 OK 97 97 100 100 3.6-4.6 4995/8166=76...(9) HA LEU 41 + QG2 THR 17 OK 56 68 90 92 4.9-5.9 4.1/8265=74, 3.0/6338=37...(5) HA2 GLY 39 - QG2 THR 17 far 0 95 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 8461 from cnoeabs.peaks (3.48, 1.33, 22.28 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 18 + QG2 THR 17 OK 100 100 100 100 3.4-4.3 6357=98, 3.0/45=72...(12) HB3 SER 44 - QG2 THR 17 far 0 95 0 - 6.6-7.9 HB2 SER 44 - QG2 THR 17 far 0 63 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 8462 from cnoeabs.peaks (3.22, 1.33, 22.28 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 20 + QG2 THR 17 OK 100 100 100 100 3.4-5.2 1.8/8459=92, 4.2/6344=79...(9) HA GLN 42 - QG2 THR 17 far 0 97 0 - 6.8-7.7 HB3 PHE 83 - QG2 THR 17 far 0 93 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8463 from cnoeabs.peaks (5.03, 1.33, 22.28 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HG1 THR 17 + QG2 THR 17 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 8465 from cnoeabs.peaks (5.03, 4.33, 67.65 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HG1 THR 17 + HB THR 17 OK 99 99 100 100 2.1-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8466 from cnoeabs.peaks (5.04, 4.23, 67.21 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 17 + HA THR 17 OK 100 100 100 100 2.7-3.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (5.11, 1.33, 22.28 ppm; 4.60 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 36 - QG2 THR 17 far 0 96 0 - 9.6-10.6 Violated in 20 structures by 5.60 A. Peak 8470 from cnoeabs.peaks (5.12, 4.33, 67.65 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 36 - HB THR 17 far 0 85 0 - 9.4-10.9 Violated in 20 structures by 5.14 A. Peak 8471 from cnoeabs.peaks (5.05, 2.08, 28.51 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.95: HG1 THR 17 + HB3 GLN 16 OK 84 93 100 90 3.9-5.7 8467/4.1=74, 8472/4.0=54 HG1 THR 17 + HB2 GLN 16 OK 68 93 80 91 3.9-6.1 8467/4.1=74, 8472/4.0=54...(4) Violated in 4 structures by 0.00 A. Peak 8473 from cnoeabs.peaks (5.07, 3.76, 63.16 ppm; 5.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 8474 from cnoeabs.peaks (3.83, 1.85, 28.58 ppm; 5.29 A): 3 out of 4 assignments used, quality = 0.99: HA THR 19 + HG12 ILE 22 OK 92 92 100 100 2.0-3.0 6370/3.2=78, 1565/852=75...(12) HB3 SER 29 + HG12 ILE 22 OK 83 92 90 100 5.0-6.3 ~6574=68, ~6437=66...(15) HB2 SER 29 + HG12 ILE 22 OK 54 90 60 100 4.7-6.6 ~6574=68, ~6437=66...(15) HA GLU 15 - HG12 ILE 22 far 0 78 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8475 from cnoeabs.peaks (3.83, 0.84, 28.58 ppm; 5.46 A): 3 out of 4 assignments used, quality = 1.00: HA THR 19 + HG13 ILE 22 OK 92 92 100 100 3.4-4.6 6370/2159=82...(11) HB3 SER 29 + HG13 ILE 22 OK 92 92 100 100 3.8-4.9 ~6574=72, ~6437=70...(16) HB2 SER 29 + HG13 ILE 22 OK 90 90 100 100 3.8-5.5 ~6574=72, ~6437=70...(16) HA GLU 15 - HG13 ILE 22 far 0 78 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 8476 from cnoeabs.peaks (1.39, 0.84, 28.58 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 27 + HG13 ILE 22 OK 98 98 100 100 3.6-4.0 8482=98, 8483/1.8=88...(13) HG2 LYS 31 - HG13 ILE 22 far 0 89 0 - 7.7-13.2 Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (1.01, 1.85, 28.58 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.62: QG1 VAL 18 + HG12 ILE 22 OK 62 65 100 95 2.6-3.6 8420/2.1=64, ~6440=37...(9) HB3 LEU 27 - HG12 ILE 22 far 0 100 0 - 5.9-6.4 QD2 LEU 58 - HG12 ILE 22 far 0 87 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8478 from cnoeabs.peaks (1.32, 4.10, 55.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 23 + HA LEU 24 OK 99 99 100 100 3.4-3.7 6459=85, 5486/3.0=66...(9) QG2 THR 17 - HA LEU 24 far 0 99 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 8479 from cnoeabs.peaks (1.83, 1.51, 43.84 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.67: HB3 ARG 57 + HB2 LEU 24 OK 67 81 85 98 4.5-5.5 3.0/2205=37, ~8207=36...(19) HB3 ARG 57 - HB3 LEU 58 far 0 38 0 - 5.9-6.8 HG12 ILE 22 - HB2 LEU 24 far 0 93 0 - 6.3-6.8 HG13 ILE 63 - HB3 LEU 58 far 0 48 0 - 8.1-11.2 HG3 ARG 53 - HB2 LEU 24 far 0 99 0 - 8.7-10.1 Violated in 20 structures by 0.61 A. Peak 8480 from cnoeabs.peaks (0.21, 2.19, 31.17 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 54 + HB VAL 26 OK 99 100 100 99 4.4-5.2 6984/2.1=55, 8223/2.1=53...(14) QD2 LEU 21 + HB VAL 26 OK 84 85 100 99 3.6-4.0 6511/8535=48, 6513/95=44...(18) QD2 LEU 21 - HB VAL 49 far 0 63 0 - 8.0-8.6 QD2 LEU 21 - HB3 PRO 37 far 0 64 0 - 8.9-10.3 QD1 LEU 54 - HB VAL 49 far 0 82 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8481 from cnoeabs.peaks (0.84, 1.01, 47.11 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 22 + HB3 LEU 27 OK 100 100 100 100 5.2-5.5 8482/1.8=82, 8619/3.0=76...(11) QD2 LEU 114 - HB3 LEU 27 far 0 96 0 - 7.3-8.0 Violated in 20 structures by 0.55 A. Peak 8482 from cnoeabs.peaks (0.83, 1.40, 47.11 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 22 + HB2 LEU 27 OK 100 100 100 100 3.6-4.0 1.8/8483=76, 8481/1.8=72...(13) QD2 LEU 114 - HB2 LEU 27 far 0 85 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 8483 from cnoeabs.peaks (1.83, 1.40, 47.11 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.93: HG12 ILE 22 + HB2 LEU 27 OK 93 93 100 100 4.2-4.7 1.8/8482=81, 6524/3.1=79...(10) HG LEU 41 - HB2 LEU 27 far 0 100 0 - 8.0-9.3 HG3 ARG 53 - HB2 LEU 27 far 0 99 0 - 8.1-10.8 HB3 ARG 57 - HB2 LEU 27 far 0 81 0 - 8.8-10.2 Violated in 1 structures by 0.00 A. Peak 8484 from cnoeabs.peaks (1.83, 1.01, 47.11 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: HG12 ILE 22 - HB3 LEU 27 far 0 93 0 - 5.9-6.4 HG3 ARG 53 - HB3 LEU 27 far 0 99 0 - 6.9-10.0 HG LEU 41 - HB3 LEU 27 far 0 100 0 - 7.8-9.1 HB3 ARG 57 - HB3 LEU 27 far 0 81 0 - 8.9-10.6 Violated in 20 structures by 0.95 A. Peak 8485 from cnoeabs.peaks (1.83, 1.65, 26.55 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.93: HG12 ILE 22 + HG LEU 27 OK 93 93 100 100 4.2-5.3 6524/2.1=88, 1.8/8619=85...(10) HG LEU 41 - HG LEU 27 far 0 100 0 - 7.5-9.5 HG3 ARG 53 - HG LEU 27 far 0 99 0 - 9.5-12.4 Violated in 18 structures by 0.36 A. Peak 8486 from cnoeabs.peaks (1.92, 1.65, 26.55 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 21 + HG LEU 27 OK 99 99 100 100 4.2-4.8 6525/2.1=83, 6409/3.0=58...(17) HB2 GLU 28 + HG LEU 27 OK 82 90 95 95 4.0-5.4 6564/2.1=69, 883/102=66...(4) HB ILE 22 - HG LEU 27 far 0 97 0 - 5.9-6.8 HB3 PRO 30 - HG LEU 27 far 0 65 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 8487 from cnoeabs.peaks (1.96, 0.55, 26.43 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.96: HB3 PRO 30 + HG12 ILE 34 OK 96 96 100 100 3.5-4.4 6604/2.1=81, 2.3/8246=77...(17) HB2 LEU 41 - HG12 ILE 34 far 0 76 0 - 9.2-11.4 HB2 GLU 38 - HG12 ILE 34 far 0 87 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8488 from cnoeabs.peaks (1.94, 1.06, 26.43 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 30 + HG13 ILE 34 OK 100 100 100 100 3.3-4.7 2.3/6654=86, 6604/2.1=78...(18) HB2 LEU 21 - HG13 ILE 34 far 0 87 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 8489 from cnoeabs.peaks (2.14, 1.06, 26.43 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 30 + HG13 ILE 34 OK 100 100 100 100 3.3-5.1 2.3/6654=89, 1.8/8488=83...(17) HB3 GLU 15 - HG13 ILE 34 far 5 100 5 - 5.9-9.5 Violated in 1 structures by 0.00 A. Peak 8490 from cnoeabs.peaks (8.09, 2.55, 40.61 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.73: H GLY 39 + HB3 ASP 36 OK 73 100 100 73 3.6-5.9 152/8491=54, 6729/1.8=32 Violated in 4 structures by 0.04 A. Peak 8491 from cnoeabs.peaks (8.51, 2.55, 40.61 ppm; 5.23 A): 2 out of 4 assignments used, quality = 0.96: H GLU 38 + HB3 ASP 36 OK 95 96 100 99 3.6-5.7 6705/3.0=77, 152/8490=62...(5) H PHE 40 + HB3 ASP 36 OK 23 83 35 78 5.2-7.5 1448/8490=53...(3) H GLY 2 - HB3 ASP 36 far 0 81 0 - 6.7-34.2 H SER 13 - HB3 ASP 36 far 0 99 0 - 8.2-12.4 Violated in 3 structures by 0.01 A. Peak 8492 from cnoeabs.peaks (2.01, 0.88, 21.00 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.98: HB3 ARG 53 + QG1 VAL 49 OK 94 95 100 100 3.8-5.0 3.0/6903=67, 3.0/6904=58...(9) HB3 PRO 68 + QG1 VAL 49 OK 65 65 100 99 3.6-4.8 2.3/6905=84, 1.8/7226=46...(10) HB2 LEU 55 - QG1 VAL 49 far 0 98 0 - 8.2-8.8 HB2 LYS 46 - QG1 VAL 49 far 0 96 0 - 8.7-10.7 Violated in 1 structures by 0.01 A. Peak 8493 from cnoeabs.peaks (1.13, 0.88, 21.00 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 50 + QG1 VAL 49 OK 95 100 100 95 3.0-3.5 997/217=44, 3063/8279=41...(9) HB3 LEU 54 - QG1 VAL 49 far 0 81 0 - 7.1-8.5 QD2 LEU 117 - QG1 VAL 49 far 0 100 0 - 8.7-9.3 Violated in 7 structures by 0.01 A. Peak 8494 from cnoeabs.peaks (0.69, 0.88, 21.00 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 66 + QG1 VAL 49 OK 99 99 100 99 1.9-3.7 7185/3030=49...(20) QD2 LEU 54 - QG1 VAL 49 far 0 89 0 - 7.4-8.3 HG3 GLU 75 - QG1 VAL 49 far 0 95 0 - 9.2-10.9 QD2 LEU 24 - QG1 VAL 49 far 0 65 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8495 from cnoeabs.peaks (3.58, 0.88, 21.00 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.63: HD2 PRO 70 + QG1 VAL 49 OK 63 63 100 100 3.7-5.1 ~6906=75, ~7263=72...(11) HA2 GLY 48 - QG1 VAL 49 far 0 100 0 - 5.7-6.1 HA LEU 51 - QG1 VAL 49 far 0 76 0 - 6.5-6.8 HA GLU 75 - QG1 VAL 49 far 0 100 0 - 8.5-10.0 Violated in 10 structures by 0.09 A. Peak 8496 from cnoeabs.peaks (3.91, 0.88, 21.00 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.99: HD3 PRO 68 + QG1 VAL 49 OK 93 100 95 98 4.0-5.8 3.6/6905=76, 3.0/7226=44...(10) HA ARG 53 + QG1 VAL 49 OK 74 78 95 100 5.0-5.7 3.0/8407=71, 3.9/6903=65...(11) HD2 PRO 68 + QG1 VAL 49 OK 34 100 35 97 5.0-6.5 3.6/6905=76, 3.0/7226=44...(9) HB3 ASN 79 - QG1 VAL 49 poor 14 68 20 - 5.4-6.3 HA2 GLY 25 - QG1 VAL 49 far 0 71 0 - 8.7-10.1 HA ALA 43 - QG1 VAL 49 far 0 97 0 - 9.9-11.6 Violated in 2 structures by 0.00 A. Peak 8497 from cnoeabs.peaks (7.22, 0.21, 22.86 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.61: H VAL 26 + QD1 LEU 54 OK 61 63 100 97 5.2-6.0 4.0/6984=49, 4.0/8223=47...(9) QE PHE 96 - QD1 LEU 54 far 0 73 0 - 7.9-8.9 QE PHE 40 - QD1 LEU 54 far 0 100 0 - 8.7-10.6 Violated in 19 structures by 0.39 A. Peak 8498 from cnoeabs.peaks (8.56, 0.85, 26.09 ppm; 4.55 A): 1 out of 6 assignments used, quality = 1.00: H GLY 86 + QD2 LEU 55 OK 100 100 100 100 3.0-4.3 7508=100, 1489/7528=69...(12) H GLY 86 - QD1 LEU 59 far 0 59 0 - 5.7-9.5 H ARG 53 - QD2 LEU 55 far 0 90 0 - 5.8-6.8 H GLU 94 - QD1 LEU 59 far 0 42 0 - 8.9-12.0 H GLU 94 - QD2 LEU 55 far 0 83 0 - 9.2-10.3 H ARG 53 - QD1 LEU 59 far 0 48 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8499 from cnoeabs.peaks (8.66, 0.94, 23.76 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.96: H LEU 59 + QD1 LEU 55 OK 89 100 100 89 2.9-3.6 7071/4.0=42, 7081/4.8=35...(9) H LEU 117 + QD1 LEU 117 OK 61 61 100 100 4.0-4.2 1372/3.1=67, 1373=63...(12) H LEU 59 - QD1 LEU 117 poor 12 60 60 32 4.2-5.2 7071/3224=17...(4) H VAL 120 - QD1 LEU 117 far 0 54 0 - 5.1-5.5 H LEU 117 - QD1 LEU 55 far 0 100 0 - 6.6-7.6 H VAL 120 - QD1 LEU 55 far 0 96 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 8500 from cnoeabs.peaks (0.95, 2.31, 35.00 ppm; 5.30 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 63 + HG3 GLU 56 OK 100 100 100 100 3.5-4.2 3518/7026=61...(25) QD1 LEU 55 + HG3 GLU 56 OK 85 97 95 93 5.2-6.6 4.8/3285=64, 8501/1.8=35...(9) QG2 VAL 49 - HG3 GLU 56 far 0 68 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (0.94, 2.25, 35.00 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 63 + HG2 GLU 56 OK 99 99 100 100 3.2-4.3 3518/7025=65, ~7026=46...(22) QD1 LEU 55 + HG2 GLU 56 OK 94 100 100 94 4.1-5.6 4.8/1035=66, 8500/1.8=36...(7) QD1 LEU 117 - HG2 GLU 56 far 0 68 0 - 7.1-8.6 QG2 VAL 49 - HG2 GLU 56 far 0 92 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (0.21, 1.58, 27.21 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.82: QD1 LEU 54 + HG2 ARG 57 OK 74 100 75 99 3.5-6.1 6993/7041=71...(9) QD2 LEU 21 + HG2 ARG 57 OK 30 78 50 76 5.2-7.4 6415/7041=51...(5) QD1 LEU 54 - HG LEU 126 far 0 77 0 - 8.6-10.8 Violated in 9 structures by 0.29 A. Peak 8503 from cnoeabs.peaks (0.21, 2.07, 29.15 ppm; 5.32 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 54 + HB2 ARG 57 OK 99 99 100 100 3.1-4.2 3206/6073=82...(11) QD2 LEU 21 + HB2 ARG 57 OK 47 68 100 69 5.4-6.0 6420/6073=43...(4) QD1 ILE 34 - HB3 GLU 38 far 0 53 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (10.20, 0.99, 21.76 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.99: HE1 TRP 20 + QD2 LEU 58 OK 99 99 100 100 2.5-3.1 6387/7067=66, 6385=50...(10) HE1 TRP 20 - QG1 VAL 18 far 0 90 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 8505 from cnoeabs.peaks (10.23, 1.00, 25.81 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.92: HE1 TRP 20 + QD1 LEU 58 OK 92 92 100 100 3.3-4.5 2.8/7049=92, 5.0/7050=64...(10) Violated in 0 structures by 0.00 A. Peak 8506 from cnoeabs.peaks (0.64, 1.93, 26.17 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.64: QD2 LEU 24 + HG LEU 58 OK 64 65 100 98 2.9-4.0 ~7067=45, 2.1/8507=42...(11) QG1 VAL 26 - HG LEU 58 far 0 73 0 - 5.3-5.9 QG2 VAL 26 - HG LEU 58 far 0 97 0 - 6.1-6.8 QD1 LEU 21 - HG LEU 58 far 0 87 0 - 8.5-9.1 Violated in 4 structures by 0.02 A. Peak 8507 from cnoeabs.peaks (0.06, 1.93, 26.17 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HG LEU 58 OK 100 100 100 100 2.7-3.7 7067/2.1=97, 2.1/8506=96...(8) Violated in 0 structures by 0.00 A. Peak 8508 from cnoeabs.peaks (4.12, 1.94, 30.87 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.91: HA ILE 63 + HB2 GLU 64 OK 85 85 100 100 4.2-4.9 293/4.0=64, 8684=61...(15) HA ILE 63 + HB3 GLU 64 OK 38 85 45 100 4.3-5.7 293/4.0=64, 8684/1.8=56...(15) HB3 SER 78 - HB3 GLU 64 far 0 99 0 - 7.4-12.3 HA PHE 83 - HB2 GLU 64 far 0 60 0 - 7.5-10.6 HB3 SER 78 - HB2 GLU 64 far 0 99 0 - 7.9-12.4 HA PHE 83 - HB3 GLU 64 far 0 60 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 8509 from cnoeabs.peaks (2.23, 0.77, 21.33 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.35: HB2 PRO 68 + QG2 VAL 66 OK 35 100 35 100 5.2-6.9 7227/2.1=89, 3.0/7236=74...(14) HG2 GLU 56 - QG2 VAL 66 poor 10 93 30 36 4.7-7.4 1.8/7026=15, 7025=10...(5) HG3 GLU 64 - QG2 VAL 66 far 0 100 0 - 6.3-8.6 HB2 PRO 70 - QG2 VAL 66 far 0 96 0 - 6.3-10.1 Violated in 20 structures by 1.07 A. Peak 8510 from cnoeabs.peaks (1.24, 3.95, 61.57 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 77 + HA SER 74 OK 100 100 100 100 2.8-4.5 2.1/7298=88, 3.0/6089=71...(11) Violated in 0 structures by 0.00 A. Peak 8511 from cnoeabs.peaks (3.95, 1.23, 26.67 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA SER 74 + HG LEU 77 OK 100 100 100 100 2.8-4.5 8510=100, 7298/2.1=98...(11) Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (4.24, 3.64, 66.48 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HA3 GLY 48 + HA ILE 80 OK 100 100 100 100 3.5-4.6 7407/3.0=77, 8351/3.2=61...(10) HA CYS 52 - HA ILE 80 poor 8 78 50 20 5.6-6.3 6956/7427=11, 4.6/7427=10 HA VAL 66 - HA ILE 80 far 0 60 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 8513 from cnoeabs.peaks (4.14, 1.92, 39.17 ppm; 5.12 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 98 + HB ILE 80 OK 100 100 100 100 3.4-4.1 7410/2.1=100...(14) HA SER 78 + HB ILE 80 OK 55 60 100 91 5.1-5.5 8112/7425=52...(6) HB3 SER 78 - HB ILE 80 far 0 96 0 - 6.9-7.4 HA PHE 83 - HB ILE 80 far 0 98 0 - 7.8-8.3 HB2 SER 113 - HB ILE 80 far 0 93 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8514 from cnoeabs.peaks (2.10, 1.27, 19.03 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 101 + QG2 ILE 80 OK 100 100 100 100 3.9-4.2 3.1/7401=73...(23) HB3 PRO 70 - QG2 ILE 80 far 0 100 0 - 9.4-10.3 HB2 LEU 114 - QG2 ILE 80 far 0 78 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8515 from cnoeabs.peaks (1.93, 2.52, 35.00 ppm; 5.38 A): 4 out of 6 assignments used, quality = 0.99: HB3 GLU 64 + HG2 GLU 82 OK 92 100 95 97 3.3-6.5 4.6/7163=67, 4.0/7155=61...(7) HB2 GLU 64 + HG2 GLU 82 OK 88 100 90 98 3.3-6.9 4.6/7163=67, 4.0/7155=61...(7) HB3 ARG 85 + HG2 GLU 82 OK 34 93 65 56 4.2-8.1 6141/4.1=31...(4) HB2 ARG 85 + HG2 GLU 82 OK 22 93 45 53 4.5-7.6 6141/4.1=36...(4) HB2 ARG 81 - HG2 GLU 82 far 7 71 10 - 6.1-8.0 HB ILE 80 - HG2 GLU 82 far 0 97 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (1.93, 2.95, 35.00 ppm; 5.41 A): 5 out of 7 assignments used, quality = 0.98: HB3 GLU 64 + HG3 GLU 82 OK 76 98 80 97 3.5-7.5 4.6/7162=71, 4.0/8437=65...(7) HB2 GLU 64 + HG3 GLU 82 OK 76 97 80 98 3.4-7.6 4.6/7162=71, 4.0/8437=65...(7) HB2 ARG 81 + HG3 GLU 82 OK 37 87 55 77 4.7-8.0 4.3/1175=74, 6114/7459=7 HB3 ARG 85 + HG3 GLU 82 OK 28 81 70 50 4.1-8.2 6141/4.1=23...(4) HB2 ARG 85 + HG3 GLU 82 OK 26 81 70 46 4.6-7.4 6141/4.1=27...(4) HB ILE 80 - HG3 GLU 82 far 0 100 0 - 6.8-9.0 HB2 LEU 84 - HG3 GLU 82 far 0 76 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (1.60, 0.75, 25.87 ppm; 4.20 A): 2 out of 9 assignments used, quality = 0.91: HG3 ARG 81 + QD1 LEU 84 OK 76 89 95 90 2.5-5.3 4.0/7433=58, 2.9/7028=34...(5) HG2 ARG 81 + QD1 LEU 84 OK 64 89 80 90 3.4-5.8 4.0/7433=58, 2.9/7028=34...(5) HG LEU 101 - QD1 LEU 84 far 0 78 0 - 6.7-8.0 HG LEU 101 - QD1 LEU 114 far 0 44 0 - 7.1-8.3 HD3 LYS 119 - QD1 LEU 114 far 0 66 0 - 8.7-11.1 HG2 ARG 57 - QD1 LEU 114 far 0 52 0 - 9.0-12.0 HD2 LYS 119 - QD1 LEU 114 far 0 66 0 - 9.2-11.4 HG2 ARG 53 - QD1 LEU 114 far 0 57 0 - 9.3-11.6 HG12 ILE 63 - QD1 LEU 84 far 0 100 0 - 9.6-11.3 Violated in 3 structures by 0.06 A. Peak 8518 from cnoeabs.peaks (7.20, 0.14, 20.83 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: HE ARG 81 - QD2 LEU 84 far 0 93 0 - 5.7-9.2 QD PHE 107 - QD2 LEU 84 far 0 99 0 - 8.1-9.3 QD TYR 102 - QD2 LEU 84 far 0 65 0 - 9.1-9.7 Violated in 20 structures by 2.93 A. Peak 8519 from cnoeabs.peaks (2.27, 1.38, 43.83 ppm; 5.40 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 87 + HB3 LEU 93 OK 100 100 100 100 4.8-5.4 7520/1233=71...(15) HG3 GLU 94 - HB3 LEU 93 far 10 100 10 - 5.4-7.2 HG2 GLU 94 - HB3 LEU 93 far 0 65 0 - 6.7-8.0 Violated in 1 structures by 0.00 A. Peak 8520 from cnoeabs.peaks (2.26, 1.47, 43.83 ppm; 5.32 A): 2 out of 7 assignments used, quality = 0.99: HB2 CYS 87 + HB2 LEU 93 OK 94 99 95 100 5.5-6.4 8519/1.8=80, 7520/3.8=65...(13) HG3 GLU 94 + HB2 LEU 93 OK 86 99 100 87 3.8-5.9 ~7598=49, 1242/4.4=48...(8) HG2 GLU 94 - HB2 LEU 93 poor 15 73 20 - 5.3-6.8 HB3 LEU 117 - HB2 LEU 93 far 0 57 0 - 7.3-8.9 HB3 LEU 117 - HB3 LEU 58 far 0 23 0 - 7.4-8.5 HG2 GLU 56 - HB3 LEU 58 far 0 39 0 - 7.8-9.2 HB2 CYS 87 - HB3 LEU 58 far 0 49 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (2.27, 1.49, 26.18 ppm; 5.34 A): 4 out of 6 assignments used, quality = 1.00: HB2 CYS 87 + HG LEU 93 OK 100 100 100 100 3.2-4.6 8519/3.0=68, 8524/2.1=67...(13) HB2 CYS 87 + HG LEU 91 OK 90 90 100 100 3.0-4.4 7537/3.0=86, ~7588=64...(17) HG3 GLU 94 + HG LEU 93 OK 89 100 100 89 3.1-6.2 4.9/5804=61, 8520/3.0=33...(6) HG2 GLU 94 + HG LEU 93 OK 39 65 70 86 4.3-6.5 4.9/5804=61, 4.2/3350=31...(6) HG3 GLU 94 - HG LEU 91 far 0 90 0 - 9.4-11.8 HG2 GLU 56 - HG LEU 91 far 0 70 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (2.46, 0.76, 24.83 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: HB3 CYS 87 + QD2 LEU 93 OK 100 100 100 100 2.3-3.7 8523/2.1=80, ~8524=56...(16) Violated in 0 structures by 0.00 A. Peak 8523 from cnoeabs.peaks (2.46, 0.83, 25.26 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HB3 CYS 87 + QD1 LEU 93 OK 100 100 100 100 4.2-5.2 1.8/8524=70, 8522/2.1=70...(13) Violated in 9 structures by 0.08 A. Peak 8524 from cnoeabs.peaks (2.25, 0.83, 25.26 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.95: HB2 CYS 87 + QD1 LEU 93 OK 92 95 100 98 3.3-4.2 1.8/8523=47, ~8522=32...(14) HB3 LEU 117 + QD1 LEU 93 OK 35 76 50 93 4.3-5.3 3.0/7607=60, 4.0/8001=46...(11) HG3 GLU 94 - QD1 LEU 93 far 9 95 10 - 2.9-6.1 HG2 GLU 94 - QD1 LEU 93 far 9 89 10 - 3.8-6.4 Violated in 5 structures by 0.01 A. Peak 8525 from cnoeabs.peaks (4.45, 0.83, 25.26 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.97: HA SER 113 + QD1 LEU 93 OK 97 99 100 98 2.6-3.0 6232/7985=57...(8) HA SER 90 - QD1 LEU 93 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8526 from cnoeabs.peaks (3.79, 0.83, 25.26 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HA2 GLY 88 - QD1 LEU 93 far 0 90 0 - 5.0-6.0 HA3 GLY 88 - QD1 LEU 93 far 0 83 0 - 5.6-7.0 HB2 SER 90 - QD1 LEU 93 far 0 100 0 - 7.8-8.5 Violated in 20 structures by 1.45 A. Peak 8527 from cnoeabs.peaks (7.98, 0.76, 24.83 ppm; 4.40 A): 3 out of 8 assignments used, quality = 0.95: H ARG 92 + QD2 LEU 93 OK 82 85 100 97 3.3-3.8 450/4498=56, 4.2/7604=56...(11) H ALA 89 + QD2 LEU 93 OK 54 73 100 74 4.5-5.2 4.6/7554=33, 4.5/7569=20...(7) H LEU 114 + HG LEU 111 OK 36 81 60 75 5.2-6.5 1765/4.3=53...(6) H THR 17 - QD2 LEU 111 far 0 68 0 - 5.4-6.6 H THR 17 - HG LEU 111 far 0 76 0 - 5.5-7.2 H LEU 114 - QD2 LEU 111 far 0 73 0 - 5.6-6.4 H LEU 114 - QD2 LEU 93 far 0 98 0 - 6.6-7.2 HE ARG 85 - QD2 LEU 93 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (7.96, 0.83, 25.26 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.90: H LEU 114 + QD1 LEU 93 OK 87 96 100 91 5.2-5.7 3.6/8525=71...(4) H ARG 92 + QD1 LEU 93 OK 24 100 25 95 5.8-6.0 450/4505=76, 449/2.1=41...(6) H ALA 89 - QD1 LEU 93 far 0 100 0 - 6.9-7.8 HE ARG 85 - QD1 LEU 93 far 0 78 0 - 9.1-13.2 Violated in 17 structures by 0.06 A. Peak 8529 from cnoeabs.peaks (2.46, 0.97, 21.16 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.94: HB3 CYS 87 + QG2 THR 95 OK 94 100 95 99 3.2-5.7 1.8/8530=69, 7544=57...(9) HB2 CYS 52 - QG2 THR 95 far 0 96 0 - 9.8-12.0 Violated in 10 structures by 0.23 A. Peak 8530 from cnoeabs.peaks (2.26, 0.97, 21.16 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.83: HB2 CYS 87 + QG2 THR 95 OK 83 99 85 98 3.8-5.7 1.8/8529=66, 7539=53...(11) HG2 GLU 94 - QG2 THR 95 poor 16 73 35 62 4.2-6.2 5.0/1246=35, 4.9/7614=28...(6) HG3 GLU 94 - QG2 THR 95 far 0 99 0 - 4.8-5.8 HB3 LEU 117 - QG2 THR 95 far 0 57 0 - 7.4-9.2 Violated in 20 structures by 0.60 A. Peak 8531 from cnoeabs.peaks (1.90, 3.89, 68.17 ppm; 5.29 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 84 + HB THR 95 OK 100 100 100 100 2.3-3.9 3.1/7625=93, 3.1/7624=79...(12) HG LEU 84 + HB THR 95 OK 95 95 100 100 4.1-4.6 2.1/7625=100...(11) HB2 ARG 81 - HB THR 95 far 0 99 0 - 7.7-9.4 HB ILE 80 - HB THR 95 far 0 81 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 8532 from cnoeabs.peaks (1.30, 3.89, 68.17 ppm; 5.31 A): 2 out of 4 assignments used, quality = 0.96: HB3 LEU 84 + HB THR 95 OK 93 93 100 100 2.1-4.4 3.1/7625=94, 3.1/7624=80...(12) HG CYS 87 + HB THR 95 OK 41 89 50 93 4.9-9.2 ~8529=56, ~8530=49...(6) QD1 ILE 80 - HB THR 95 far 0 60 0 - 8.2-9.5 QG2 THR 116 - HB THR 95 far 0 63 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 8533 from cnoeabs.peaks (2.28, 2.72, 38.26 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.99: HG3 GLN 105 + HB3 ASN 99 OK 93 100 100 93 3.8-4.9 7785/1.8=65, 8448=60...(5) HG2 GLN 105 + HB3 ASN 99 OK 85 100 95 90 5.1-6.3 1.8/8448=52, ~7785=50...(5) Violated in 0 structures by 0.00 A. Peak 8534 from cnoeabs.peaks (1.01, 3.99, 57.98 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 120 + HA LEU 117 OK 87 87 100 100 3.5-3.8 2.1/8060=88, 2.1/6259=68...(18) QD1 LEU 58 + HA LEU 117 OK 83 97 100 86 4.0-4.7 7061/3.6=29, 7061/3.0=28...(10) QD2 LEU 58 - HA LEU 117 far 0 85 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (2.19, 0.57, 21.11 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.90: HB VAL 26 + QG1 VAL 50 OK 90 98 100 92 1.9-2.9 6923/2.1=32...(13) HB VAL 49 - QG1 VAL 50 far 0 100 0 - 5.1-5.4 HB VAL 26 - QD2 LEU 45 far 0 74 0 - 5.5-8.6 HG12 ILE 80 - QD2 LEU 45 far 0 52 0 - 5.6-7.5 HB VAL 49 - QD2 LEU 45 far 0 78 0 - 6.2-9.0 HB3 PRO 37 - QD2 LEU 45 far 0 40 0 - 7.4-10.1 HG12 ILE 80 - QG1 VAL 50 far 0 76 0 - 8.1-9.5 HG2 PRO 37 - QD2 LEU 45 far 0 65 0 - 8.6-10.3 HB3 PRO 37 - QG1 VAL 50 far 0 60 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8536 from cnoeabs.peaks (1.43, 1.91, 29.62 ppm; 4.02 A): 1 out of 10 assignments used, quality = 0.98: QB ALA 98 + HB2 ARG 81 OK 98 100 100 98 3.5-4.9 7664=81, 7435/3.0=52...(7) QB ALA 98 - HB3 GLU 73 far 0 99 0 - 6.2-9.0 HB3 GLU 75 - HB3 GLU 73 far 0 71 0 - 7.3-8.7 HD2 LYS 65 - HB2 ARG 81 far 0 89 0 - 7.8-13.4 HD3 LYS 65 - HB2 ARG 81 far 0 89 0 - 8.5-14.7 HB2 LEU 51 - HB2 ARG 81 far 0 99 0 - 8.9-10.2 HB3 LEU 101 - HB2 ARG 81 far 0 95 0 - 8.9-10.2 HB3 LEU 101 - HB3 GLU 73 far 0 93 0 - 9.5-13.1 HB3 GLU 75 - HB2 ARG 81 far 0 73 0 - 9.6-12.4 QB ALA 89 - HB2 ARG 81 far 0 93 0 - 9.8-11.8 Violated in 12 structures by 0.23 A. Peak 8537 from cnoeabs.peaks (8.00, 1.95, 29.56 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.73: HE ARG 85 + HB2 ARG 85 OK 48 48 100 100 2.0-4.6 5.0=87, 8712/1.8=42...(12) HE ARG 85 + HB3 ARG 85 OK 48 48 100 100 2.0-4.9 5.0=87, 8712/1.8=45...(12) H THR 116 - HB3 GLU 94 far 0 81 0 - 7.2-8.8 H LEU 114 - HB3 GLU 94 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 8552 from cnoeabs.peaks (7.19, 0.70, 35.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 67 + HG3 GLU 75 OK 97 97 100 100 3.1-4.4 2.2/4701=89, 4687/3.0=76...(18) H LYS 65 - HG3 GLU 75 far 0 73 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 8553 from cnoeabs.peaks (6.78, 0.70, 35.98 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 67 + HG3 GLU 75 OK 97 97 100 100 2.8-4.4 4697/1.8=96, 4701=96...(14) Violated in 0 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (0.83, 1.13, 26.08 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.88: QD2 LEU 114 + QD2 LEU 117 OK 85 87 100 97 3.0-3.5 7960=77, 7958/3.1=34...(11) QD2 LEU 55 + QD2 LEU 117 OK 24 93 40 65 3.8-4.6 4.0/7009=27, 2.1/5170=20...(10) QD1 LEU 59 - QD2 LEU 117 far 0 99 0 - 4.3-7.2 HB2 ASN 118 - QD2 LEU 117 far 0 96 0 - 4.4-6.9 QD2 LEU 91 - QD2 LEU 117 far 0 87 0 - 4.8-5.6 QD1 LEU 93 - QD2 LEU 117 far 0 100 0 - 4.8-5.3 QG1 VAL 115 - QD2 LEU 117 far 0 100 0 - 6.8-7.5 Violated in 3 structures by 0.01 A. Peak 8558 from cnoeabs.peaks (7.23, 3.22, 42.96 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.73: HE ARG 71 + HD2 ARG 71 OK 73 73 100 100 2.3-2.9 2.9=100 QE PHE 96 - HD2 ARG 81 far 0 40 0 - 6.7-10.6 H LYS 65 - HD2 ARG 81 far 0 39 0 - 8.5-13.0 QD TYR 102 - HD2 ARG 81 far 0 46 0 - 8.6-11.2 QD TYR 102 - HD2 ARG 71 far 0 99 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (7.23, 3.19, 42.96 ppm; 5.06 A): 1 out of 7 assignments used, quality = 0.65: HE ARG 71 + HD3 ARG 71 OK 65 65 100 100 2.3-2.9 2.9=100 QD TYR 67 - HD3 ARG 71 far 7 65 10 - 5.9-9.4 QE PHE 96 - HD2 ARG 81 far 0 43 0 - 6.7-10.6 QD TYR 67 - HD2 ARG 81 far 0 30 0 - 8.4-11.3 H LYS 65 - HD2 ARG 81 far 0 49 0 - 8.5-13.0 QD TYR 102 - HD2 ARG 81 far 0 55 0 - 8.6-11.2 QD TYR 102 - HD3 ARG 71 far 0 100 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 8563 from cnoeabs.peaks (7.18, 3.20, 43.31 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: HE ARG 81 + HD2 ARG 81 OK 100 100 100 100 2.3-2.9 2.9=100 QD TYR 67 - HD2 ARG 71 far 2 39 5 - 5.8-10.1 QD TYR 67 - HD3 ARG 71 far 0 45 0 - 5.9-9.4 QD TYR 67 - HD2 ARG 81 far 0 90 0 - 8.4-11.3 QD TYR 67 - HD2 ARG 53 far 0 47 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 8564 from cnoeabs.peaks (7.18, 3.13, 43.31 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 81 + HD3 ARG 81 OK 100 100 100 100 2.3-2.9 2.9=100 QD TYR 67 - HD3 ARG 81 far 0 90 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (4.04, 1.46, 29.42 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.93: HA TYR 102 + HD2 LYS 46 OK 93 98 95 99 3.3-6.0 8274/3.0=67, 7747/3.5=59...(8) Violated in 7 structures by 0.14 A. Peak 8575 from cnoeabs.peaks (6.87, 1.33, 24.73 ppm; 4.09 A): 4 out of 7 assignments used, quality = 1.00: QE TYR 102 + HG2 LYS 46 OK 100 100 100 100 2.4-3.6 4822/2.9=60, 4759=59...(17) QE TYR 102 + HG3 LYS 46 OK 100 100 100 100 3.3-5.0 4822/2.9=60, 4823/2.9=55...(17) H LYS 46 + HG3 LYS 46 OK 76 76 100 100 3.9-4.6 8577/2.9=69, 5.1=50...(20) H LYS 46 + HG2 LYS 46 OK 76 76 100 100 4.4-4.6 8577/2.9=69, 5.1=50...(20) HZ3 TRP 20 - HG3 LYS 119 far 0 71 0 - 7.3-10.3 HE22 GLN 103 - HG3 LYS 46 far 0 78 0 - 8.5-10.4 HE22 GLN 103 - HG2 LYS 46 far 0 78 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 8576 from cnoeabs.peaks (6.88, 1.53, 29.42 ppm; 4.78 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 102 + HD3 LYS 46 OK 93 93 100 100 4.1-5.5 4824/1.8=79, 4754/3.0=77...(19) H LYS 46 + HD3 LYS 46 OK 93 93 100 100 4.4-4.6 978=93, 194/3.5=80...(16) HE22 GLN 103 - HD3 LYS 46 far 0 95 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 8577 from cnoeabs.peaks (6.87, 2.00, 33.20 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.65: H LYS 46 + HB2 LYS 46 OK 65 65 100 99 2.1-3.0 4.0=72, 4.6/199=32...(23) QE TYR 102 - HB2 LYS 46 far 5 100 5 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 8579 from cnoeabs.peaks (6.87, 2.54, 41.63 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 102 + HE3 LYS 46 OK 100 100 100 100 2.0-4.0 4754=100, 4753/1.8=85...(13) H LYS 46 - HE3 LYS 46 far 0 71 0 - 5.9-6.6 HE22 GLN 103 - HE3 LYS 46 far 0 73 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 8580 from cnoeabs.peaks (6.87, 2.65, 41.63 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 102 + HE2 LYS 46 OK 100 100 100 100 2.2-3.9 4753=89, 4754/1.8=87...(13) H LYS 46 - HE2 LYS 46 far 0 65 0 - 5.9-6.9 HE22 GLN 103 - HE2 LYS 46 far 0 68 0 - 6.8-11.6 Violated in 0 structures by 0.00 A. Peak 8581 from cnoeabs.peaks (7.22, 2.65, 41.63 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 102 + HE2 LYS 46 OK 100 100 100 100 3.4-4.2 2.2/8580=89, ~4754=72...(16) QE PHE 96 - HE2 LYS 46 far 0 76 0 - 9.4-11.4 QD TYR 67 - HE2 LYS 46 far 0 78 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 8582 from cnoeabs.peaks (7.22, 2.54, 41.63 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: QD TYR 102 + HE3 LYS 46 OK 100 100 100 100 2.5-4.8 2.2/4754=91, 8581/1.8=73...(17) QD TYR 67 + HE2 LYS 65 OK 52 52 100 100 2.3-5.4 2.2/4696=77, ~4695=62...(16) H LYS 65 - HE2 LYS 65 far 7 68 10 - 4.7-7.2 QE PHE 96 - HE3 LYS 46 far 0 68 0 - 9.4-11.5 QD TYR 67 - HE3 LYS 46 far 0 85 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (6.89, 1.46, 29.42 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.99: H LYS 46 + HD2 LYS 46 OK 97 97 100 100 4.9-5.4 978/1.8=82, 194/3.5=82...(17) QE TYR 102 + HD2 LYS 46 OK 78 87 90 100 4.0-5.8 4824=87, 4823/1.8=75...(21) HE22 GLN 103 - HD2 LYS 46 far 0 98 0 - 8.3-11.7 Violated in 2 structures by 0.00 A. Peak 8584 from cnoeabs.peaks (7.23, 1.53, 29.42 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 102 + HD3 LYS 46 OK 100 100 100 100 4.7-5.3 4743/3.5=74, 4825=73...(23) QE PHE 96 - HD3 LYS 46 far 0 83 0 - 9.7-10.9 Violated in 6 structures by 0.03 A. Peak 8585 from cnoeabs.peaks (1.25, 3.64, 60.95 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.88: QD1 ILE 80 + HA LYS 46 OK 84 85 100 98 3.0-4.1 7417/6860=54...(12) QG2 ILE 80 + HA LYS 46 OK 26 87 35 84 5.1-6.2 3.2/4098=36...(9) HG LEU 77 - HA LYS 46 far 0 90 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (4.82, 3.02, 41.85 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.74: HA PHE 96 + HE2 LYS 109 OK 74 93 95 84 3.1-5.8 8454/3.0=32, 3.6/8384=29...(9) HA PHE 96 - HE3 LYS 109 far 5 93 5 - 4.4-5.7 HA ASP 97 - HE2 LYS 109 far 0 81 0 - 6.7-8.7 HA ASP 97 - HE3 LYS 109 far 0 81 0 - 7.1-8.7 Violated in 13 structures by 0.22 A. Peak 8591 from cnoeabs.peaks (7.82, 3.02, 41.85 ppm; 4.47 A): 2 out of 5 assignments used, quality = 0.79: HD21 ASN 106 + HE3 LYS 109 OK 69 99 70 100 3.4-6.9 1.7/7801=79, 7802=69...(8) HD21 ASN 106 + HE2 LYS 109 OK 34 99 35 99 3.2-7.4 ~7801=58, 7802/1.8=54...(9) H PHE 83 - HD2 ARG 85 far 0 28 0 - 6.8-9.8 HD21 ASN 99 - HE3 LYS 109 far 0 98 0 - 8.0-13.9 HD21 ASN 99 - HE2 LYS 109 far 0 98 0 - 8.4-13.2 Violated in 15 structures by 0.33 A. Peak 8592 from cnoeabs.peaks (9.21, 3.02, 41.85 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.95: H ASP 97 + HE2 LYS 109 OK 91 100 95 96 4.3-5.9 3.6/8589=72, 8384=71...(4) H ASP 97 + HE3 LYS 109 OK 38 100 40 94 4.3-6.1 8384/1.8=87, 7836/3.0=32 H ALA 98 - HE2 LYS 109 far 0 100 0 - 8.6-10.3 H ALA 98 - HE3 LYS 109 far 0 100 0 - 8.6-10.6 H ALA 98 - HD2 ARG 85 far 0 55 0 - 9.8-13.2 Violated in 3 structures by 0.02 A. Peak 8594 from cnoeabs.peaks (8.21, 1.98, 33.25 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: H MET 11 + HB2 MET 11 OK 100 100 100 100 2.2-3.9 4.1=100 H ASP 100 - HB2 LYS 46 far 0 91 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8595 from cnoeabs.peaks (8.21, 1.92, 33.25 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: H MET 11 + HB3 MET 11 OK 100 100 100 100 2.5-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 8596 from cnoeabs.peaks (8.68, 1.98, 33.25 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: H ASN 12 + HB2 MET 11 OK 99 99 100 100 2.9-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 8597 from cnoeabs.peaks (8.67, 1.92, 33.25 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: H ASN 12 + HB3 MET 11 OK 100 100 100 100 2.0-4.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 8598 from cnoeabs.peaks (7.97, 4.44, 62.45 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: H LEU 114 + HA SER 113 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 92 - HA THR 121 far 0 42 0 - 9.6-10.7 H ARG 92 - HA SER 113 far 0 97 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8603 from cnoeabs.peaks (5.04, 0.92, 22.11 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HG1 THR 17 + QG2 VAL 115 OK 92 100 100 92 2.8-3.5 3.0/7977=63, 2.8/7976=57...(8) Violated in 0 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (3.99, 1.27, 22.69 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 117 + QG2 THR 116 OK 99 99 100 100 3.5-3.9 8005=87, 8060/8054=81...(14) Violated in 0 structures by 0.00 A. Peak 8606 from cnoeabs.peaks (1.27, 2.86, 41.91 ppm; 3.97 A): 2 out of 2 assignments used, quality = 1.00: QG2 THR 116 + HE2 LYS 119 OK 95 100 100 95 3.4-4.6 7990/4.9=36, 7993/3.0=30...(15) QG2 THR 116 + HE3 LYS 119 OK 93 100 95 98 2.9-4.9 8048/8039=51...(16) Violated in 0 structures by 0.00 A. Peak 8608 from cnoeabs.peaks (0.76, 2.30, 31.75 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + HB VAL 120 OK 100 100 100 100 4.0-5.2 7605/2.1=93, ~8378=67...(14) QD1 LEU 91 + HB VAL 120 OK 90 90 100 100 3.3-4.0 2.1/8051=76, ~8369=64...(19) QG2 ILE 63 - HB3 PRO 60 far 0 61 0 - 6.7-9.0 QG2 VAL 66 - HB3 PRO 60 far 0 53 0 - 9.0-11.9 QD1 LEU 91 - HB3 PRO 60 far 0 50 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.62, 1.22, 43.84 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 26 + HB3 LEU 24 OK 99 100 100 99 2.7-3.5 8216=63, 8214/3.1=52...(19) QG1 VAL 26 + HB3 LEU 24 OK 97 98 100 99 2.2-2.6 2.1/8216=53, 8224/3.1=39...(19) QD1 LEU 45 - HB3 LEU 24 far 0 73 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 8615 from cnoeabs.peaks (0.62, 1.51, 43.84 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 26 + HB2 LEU 24 OK 99 100 100 99 2.1-3.0 8216/1.8=61, 8214/3.1=52...(17) QG1 VAL 26 + HB2 LEU 24 OK 97 98 100 99 2.8-3.7 4.0/6496=40, ~8216=40...(18) QG1 VAL 26 - HB3 LEU 58 far 0 52 0 - 7.6-8.2 QD1 LEU 45 - HB2 LEU 24 far 0 73 0 - 8.4-10.5 QG2 VAL 26 - HB3 LEU 58 far 0 54 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8619 from cnoeabs.peaks (0.83, 1.65, 26.55 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 22 + HG LEU 27 OK 99 100 100 100 3.1-3.9 1.8/8485=68, ~6524=55...(10) QD2 LEU 114 - HG LEU 27 far 0 87 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8622 from cnoeabs.peaks (0.92, 7.22, 131.17 ppm; 4.46 A): 3 out of 15 assignments used, quality = 1.00: QD2 LEU 27 + QE PHE 40 OK 99 99 100 100 2.0-2.8 6534=100, 2.1/8410=89...(12) QD1 LEU 27 + QE PHE 40 OK 98 98 100 100 2.0-3.9 8410=100, 2.1/6534=87...(12) QD1 LEU 41 + QE PHE 40 OK 42 96 45 98 3.8-6.9 8267/6350=68, ~6769=52...(11) QG2 ILE 22 - QE PHE 40 far 0 99 0 - 5.9-6.9 HB2 GLN 42 - QE PHE 96 far 0 34 0 - 6.7-9.3 QD1 LEU 117 - QE PHE 96 far 0 30 0 - 7.1-8.0 QG2 VAL 115 - QE PHE 96 far 0 36 0 - 7.4-8.6 QD1 LEU 41 - QE PHE 96 far 0 33 0 - 7.7-8.9 QD1 LEU 55 - QE PHE 96 far 0 31 0 - 7.8-8.7 QD1 ILE 63 - QE PHE 96 far 0 27 0 - 8.0-9.2 HB2 GLN 42 - QE PHE 40 far 0 97 0 - 8.6-9.6 QG2 VAL 49 - QE PHE 96 far 0 35 0 - 9.5-10.7 QG2 VAL 115 - QE PHE 40 far 0 99 0 - 9.6-11.8 QG2 VAL 49 - QE PHE 40 far 0 98 0 - 9.8-11.4 QD2 LEU 27 - QE PHE 96 far 0 36 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 8623 from cnoeabs.peaks (0.16, 7.22, 131.17 ppm; 4.92 A): 4 out of 6 assignments used, quality = 0.91: QD1 ILE 34 + QE PHE 40 OK 75 75 100 100 3.1-4.6 4672/2.2=86, 6629/2.2=65...(19) QD2 LEU 51 + QE PHE 96 OK 36 36 100 100 3.1-3.9 2.1/6941=89...(13) QG1 VAL 110 + QE PHE 96 OK 25 25 100 100 2.6-3.3 7857/2.2=70, ~4715=66...(27) QD2 LEU 84 + QE PHE 96 OK 25 25 100 100 2.0-2.9 ~4731=61, ~4713=61...(18) QG1 VAL 110 - QE PHE 40 far 0 79 0 - 8.9-9.9 QD2 LEU 51 - QE PHE 40 far 0 99 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 8624 from cnoeabs.peaks (6.62, 1.46, 29.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.60: HE22 GLN 42 + HD2 LYS 46 OK 60 100 60 100 4.2-7.3 6794=93, 8625/1.8=74...(6) Violated in 15 structures by 0.79 A. Peak 8625 from cnoeabs.peaks (6.63, 1.53, 29.42 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.25: HE22 GLN 42 + HD3 LYS 46 OK 25 100 25 100 3.3-8.1 6794/1.8=92, 6795/3.5=64...(5) Violated in 17 structures by 1.43 A. Peak 8630 from cnoeabs.peaks (0.56, 1.63, 25.71 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 45 + HG LEU 51 OK 95 97 100 98 1.9-3.4 6842/2.1=52, 6845=51...(14) QG1 VAL 50 + HG LEU 51 OK 64 100 100 64 4.3-5.0 4.3/1002=49, 8426/3.7=26 QD2 LEU 77 - HG LEU 51 far 0 99 0 - 8.1-9.1 QD2 LEU 77 - HG3 ARG 85 far 0 61 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (7.11, 1.83, 27.58 ppm; 4.58 A): 3 out of 4 assignments used, quality = 0.97: HE ARG 92 + HB3 ARG 92 OK 77 79 100 98 3.2-5.2 5.1=72, 2.9/4457=34...(13) HE ARG 53 + HG3 ARG 53 OK 73 73 100 100 2.1-3.4 4.0=100 H LEU 93 + HB3 ARG 92 OK 58 58 100 100 4.0-4.1 4.2=100 QD PHE 83 - HG3 ARG 53 far 0 100 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (7.13, 1.61, 27.58 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: HE ARG 53 + HG2 ARG 53 OK 100 100 100 100 2.2-3.6 4.0=100 QD PHE 83 - HG2 ARG 53 far 0 81 0 - 7.4-9.9 QD PHE 83 - HG LEU 101 far 0 74 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 8639 from cnoeabs.peaks (7.73, 4.06, 57.73 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.99: H LEU 58 + HA LEU 55 OK 99 99 100 100 3.4-4.0 8573=98, 1466/1637=59...(12) H ASN 118 - HA LEU 55 far 0 99 0 - 7.2-8.7 H LEU 91 - HA LEU 55 far 0 87 0 - 8.3-9.0 H SER 90 - HA LEU 55 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (7.10, 1.88, 26.99 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 83 + HG LEU 55 OK 93 93 100 100 4.0-5.2 7003/2.1=91, 7002/3.0=61...(8) Violated in 3 structures by 0.07 A. Peak 8642 from cnoeabs.peaks (7.27, 1.47, 27.21 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: HE ARG 57 + HG3 ARG 57 OK 100 100 100 100 2.3-3.5 3.5=100 H VAL 26 + HG3 ARG 57 OK 80 85 100 94 4.4-5.5 4.0/8221=38, 4.0/6503=37...(11) HD1 TRP 20 - HG3 ARG 57 far 0 89 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 8643 from cnoeabs.peaks (7.25, 1.58, 27.21 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.99: HE ARG 57 + HG2 ARG 57 OK 98 98 100 100 2.1-3.6 3.5=100 H VAL 26 + HG2 ARG 57 OK 42 100 45 93 5.4-7.3 4.0/8220=58...(8) Violated in 0 structures by 0.00 A. Peak 8644 from cnoeabs.peaks (3.56, 0.88, 23.90 ppm; 4.24 A): 2 out of 5 assignments used, quality = 0.98: HD2 PRO 60 + QD2 LEU 59 OK 96 96 100 100 3.5-4.1 7091=95, 1.8/7089=74...(7) HA ASN 118 + QD1 LEU 117 OK 56 57 100 97 3.7-4.4 3.0/601=42, ~599=30...(17) HA ASN 118 - QD2 LEU 59 far 0 95 0 - 5.2-7.9 HA LEU 51 - QD1 LEU 117 far 0 65 0 - 6.9-7.9 HD2 PRO 60 - QD1 LEU 117 far 0 58 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.33, 0.88, 23.90 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 60 + QD2 LEU 59 OK 97 97 100 100 4.3-4.3 7089=95, 1.8/7091=94...(7) HD3 PRO 60 - QD1 LEU 117 far 0 60 0 - 6.7-7.8 HD2 ARG 57 - QD1 LEU 117 far 0 57 0 - 8.1-9.2 HD2 ARG 57 - QD2 LEU 59 far 0 95 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 8646 from cnoeabs.peaks (2.85, 0.94, 10.87 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: HG CYS 52 + QD1 ILE 63 OK 100 100 100 100 2.2-5.6 3.4/7147=83, 4.6/7146=71...(17) HB2 ASN 79 + QD1 ILE 63 OK 42 100 45 94 5.1-6.4 7470/7465=33...(12) HB2 TYR 67 - QD1 ILE 63 far 0 99 0 - 8.2-10.2 HB3 TYR 67 - QD1 ILE 63 far 0 99 0 - 9.5-11.1 Violated in 1 structures by 0.00 A. Peak 8647 from cnoeabs.peaks (3.20, 0.94, 10.87 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 83 + QD1 ILE 63 OK 99 99 100 100 3.1-4.6 3.0/8355=94, 2.5/7131=83...(9) HD2 ARG 53 - QD1 ILE 63 poor 18 71 25 - 5.4-8.6 HD2 ARG 81 - QD1 ILE 63 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 8648 from cnoeabs.peaks (2.52, 0.94, 10.87 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 82 + QD1 ILE 63 OK 99 99 100 100 2.0-3.8 7452=74, 1.8/7454=64...(21) Violated in 0 structures by 0.00 A. Peak 8649 from cnoeabs.peaks (2.52, 0.76, 17.61 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 82 + QG2 ILE 63 OK 100 100 100 100 1.9-3.9 1.8/7143=76...(17) Violated in 0 structures by 0.00 A. Peak 8650 from cnoeabs.peaks (2.85, 0.76, 17.61 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: HG CYS 52 + QG2 ILE 63 OK 99 100 100 100 2.1-4.8 3.4/7142=82, 3.4/7144=74...(15) HB2 ASN 79 + QG2 ILE 63 OK 59 100 75 79 4.7-6.3 6955/7144=29...(10) HB2 TYR 67 - QG2 ILE 63 far 0 99 0 - 6.5-8.8 HB3 TYR 67 - QG2 ILE 63 far 0 99 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 8652 from cnoeabs.peaks (6.79, 2.70, 41.75 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.85: QE TYR 67 + HE3 LYS 65 OK 85 100 85 100 2.0-5.4 4695=99, 4696/1.8=84...(12) Violated in 6 structures by 0.21 A. Peak 8653 from cnoeabs.peaks (6.79, 2.56, 41.75 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 67 + HE2 LYS 65 OK 100 100 100 100 2.2-4.1 4696=98, 4695/1.8=84...(11) HE21 GLN 42 - HE3 LYS 46 far 2 42 5 - 5.0-9.3 Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (2.45, 1.75, 35.64 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: HB2 CYS 52 + HB VAL 66 OK 100 100 100 100 2.7-4.8 7191/2.1=91, 7182/2.1=90...(15) Violated in 0 structures by 0.00 A. Peak 8656 from cnoeabs.peaks (7.25, 1.76, 26.46 ppm; 5.05 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 71 + HG3 ARG 71 OK 100 100 100 100 2.1-3.5 3.6=100 HE ARG 71 + HG2 ARG 71 OK 94 94 100 100 2.3-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 8658 from cnoeabs.peaks (9.07, 4.17, 62.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.97: H ARG 81 + HA SER 78 OK 97 97 100 100 3.2-3.9 7437=96, 4.0/6114=73...(12) Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (7.97, 3.72, 47.05 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.98: H ALA 89 + HA3 GLY 86 OK 98 98 100 100 3.6-3.8 1714=98, 1491/1706=80...(8) HE ARG 85 - HA3 GLY 86 poor 18 90 20 - 4.7-7.2 H ARG 92 - HA3 GLY 86 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (7.84, 1.42, 18.97 ppm; 4.49 A): 2 out of 5 assignments used, quality = 0.94: HD21 ASN 99 + QB ALA 98 OK 87 89 100 98 4.2-5.3 1265/488=56, 3.5/7679=48...(9) H GLY 88 + QB ALA 89 OK 54 54 100 100 3.9-4.1 7550=87, 1491/2.9=76...(12) H ASN 79 - QB ALA 98 far 0 99 0 - 5.6-6.6 H PHE 83 - QB ALA 98 far 0 100 0 - 6.3-7.1 H PHE 83 - QB ALA 89 far 0 66 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 8674 from cnoeabs.peaks (7.82, 2.08, 29.98 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.97: HD21 ASN 106 + HB2 GLN 105 OK 97 98 100 99 4.4-4.9 7793=88, 1.7/7797=78...(4) H ASN 79 - HB3 ARG 81 poor 7 28 25 - 5.4-7.4 HD21 ASN 99 - HB2 GLN 105 far 0 99 0 - 7.4-9.4 HD21 ASN 99 - HB3 ARG 81 far 0 36 0 - 8.6-13.2 Violated in 4 structures by 0.00 A. Peak 8684 from cnoeabs.peaks (1.93, 4.14, 58.43 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.97: HB2 GLU 64 + HA ILE 63 OK 96 97 100 99 4.2-4.9 4.0/293=64, 4.6/7172=47...(16) HB3 GLU 64 + HA ILE 63 OK 34 98 35 99 4.3-5.7 4.0/293=64, 4.6/7172=47...(16) HB2 ARG 85 - HA ILE 63 far 0 81 0 - 5.9-9.1 HB3 ARG 85 - HA ILE 63 far 0 81 0 - 6.3-9.0 HB2 LEU 84 - HA ILE 63 far 0 76 0 - 9.5-11.8 HB2 ARG 81 - HA ILE 63 far 0 87 0 - 9.6-11.9 Violated in 11 structures by 0.10 A. Peak 8685 from cnoeabs.peaks (6.80, 1.44, 28.56 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 67 + HD2 LYS 65 OK 88 93 95 100 2.2-5.7 4695/3.0=72, 4696/3.0=71...(18) QE TYR 67 + HD3 LYS 65 OK 88 93 95 100 2.6-6.2 4695/3.0=72, 4696/3.0=71...(16) Violated in 2 structures by 0.03 A. Peak 8686 from cnoeabs.peaks (4.57, 1.27, 14.08 ppm; 5.05 A): 3 out of 6 assignments used, quality = 1.00: HA ASN 99 + QD1 ILE 80 OK 97 97 100 100 4.7-5.6 7677/7419=83...(10) HA ASP 47 + QD1 ILE 80 OK 80 95 95 89 4.6-6.3 3.6/6878=68...(4) HA LEU 45 + QD1 ILE 80 OK 23 65 80 45 5.2-6.2 3.6/7399=28, 208/6878=22 HA ASN 79 - QD1 ILE 80 far 4 83 5 - 5.7-6.5 HA GLU 82 - QD1 ILE 80 far 0 78 0 - 8.3-8.8 HA THR 95 - QD1 ILE 80 far 0 87 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8689 from cnoeabs.peaks (3.09, 4.22, 60.97 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.60: HD3 ARG 53 + HA VAL 26 OK 60 100 60 100 2.7-6.7 8429=90, 1.8/8428=82...(11) HB3 HIS 10 - HA SER 13 far 0 97 0 - 5.4-11.1 HB3 CYS 52 - HA VAL 26 far 0 76 0 - 8.1-10.2 Violated in 9 structures by 0.76 A. Peak 8690 from cnoeabs.peaks (3.18, 4.22, 60.97 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.60: HD2 ARG 53 + HA VAL 26 OK 60 100 60 100 4.2-6.9 8428=95, 1.8/8689=76...(12) HB2 HIS 10 - HA SER 13 far 11 72 15 - 4.3-11.0 Violated in 16 structures by 0.84 A. Peak 8691 from cnoeabs.peaks (1.73, 4.21, 60.93 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.94: HB2 ARG 53 + HA VAL 26 OK 94 94 100 100 3.1-4.2 8427=93, 8432/3.0=74...(16) HB VAL 66 - HA VAL 26 far 0 85 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 8704 from cnoeabs.peaks (7.09, 3.15, 42.96 ppm; 4.63 A): 4 out of 6 assignments used, quality = 1.00: HE ARG 92 + HD2 ARG 92 OK 96 96 100 100 2.3-2.9 2.9=100 HE ARG 92 + HD3 ARG 92 OK 96 96 100 100 2.3-2.9 2.9=100 H LEU 93 + HD2 ARG 92 OK 44 100 45 98 5.2-6.8 452/3.5=71, 453/3.5=68...(6) H LEU 93 + HD3 ARG 92 OK 34 100 35 98 5.2-6.6 452/3.5=71, 453/3.5=68...(6) QD PHE 83 - HD3 ARG 81 far 0 38 0 - 7.5-10.2 HZ PHE 96 - HD3 ARG 81 far 0 43 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 8705 from cnoeabs.peaks (7.09, 1.51, 26.76 ppm; 4.27 A): 5 out of 7 assignments used, quality = 1.00: HE ARG 92 + HG2 ARG 92 OK 90 90 100 100 2.1-3.9 4.0=100 HE ARG 92 + HG3 ARG 92 OK 90 90 100 100 2.1-3.6 4.0=100 H LEU 93 + HG2 ARG 92 OK 69 100 70 99 5.0-5.8 452/3.0=70, 451/3.9=67...(6) H LEU 93 + HG LEU 91 OK 43 43 100 99 4.5-4.8 7594/3.0=63, 7589/2.1=56...(9) H LEU 93 + HG3 ARG 92 OK 30 100 30 99 5.0-5.9 452/3.0=70, 451/3.9=67...(6) QD PHE 83 - HG LEU 91 far 0 27 0 - 6.3-8.3 HE ARG 92 - HG LEU 91 far 0 35 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (2.98, 3.81, 63.22 ppm; 4.72 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 31 - HB3 SER 29 far 5 99 5 - 4.9-12.3 HE2 LYS 31 - HB2 SER 29 far 5 99 5 - 5.1-11.2 HE2 LYS 31 - HB3 SER 29 far 5 99 5 - 5.1-11.5 HE3 LYS 31 - HB2 SER 29 far 5 99 5 - 5.2-11.1 Violated in 17 structures by 1.97 A. Peak 8716 from cnoeabs.peaks (0.92, 2.66, 40.70 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 126 - HB3 ASP 123 far 0 92 0 - 6.3-7.5 QD1 LEU 117 - HB3 ASP 123 far 0 93 0 - 8.6-9.8 Violated in 20 structures by 1.58 A. Peak 8717 from cnoeabs.peaks (0.92, 2.75, 40.70 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 126 - HB2 ASP 123 far 0 92 0 - 6.4-7.9 QD1 LEU 117 - HB2 ASP 123 far 0 93 0 - 8.5-11.0 Violated in 20 structures by 1.76 A. Peak 8721 from cnoeabs.peaks (7.20, 2.70, 41.75 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.92: QD TYR 67 + HE3 LYS 65 OK 89 99 90 100 2.5-6.6 2.2/4695=91, ~4696=69...(13) H LYS 65 + HE3 LYS 65 OK 20 83 25 98 4.4-7.1 1083/3.8=40, 1086/3.0=34...(11) HE ARG 81 - HE3 LYS 65 far 5 96 5 - 5.6-18.9 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (7.20, 2.56, 41.75 ppm; 4.71 A): 2 out of 6 assignments used, quality = 1.00: QD TYR 67 + HE2 LYS 65 OK 99 99 100 100 2.3-5.4 2.2/4696=83, ~4695=62...(15) QD TYR 102 + HE3 LYS 46 OK 35 35 100 100 2.5-4.8 ~4753=66, ~8580=61...(17) H LYS 65 - HE2 LYS 65 far 8 83 10 - 4.7-7.2 HE ARG 81 - HE2 LYS 65 far 0 96 0 - 6.4-18.3 QD PHE 107 - HE3 LYS 46 far 0 68 0 - 8.6-11.4 QD TYR 67 - HE3 LYS 46 far 0 68 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (8.59, 0.89, 24.43 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: H VAL 18 + QD2 LEU 41 OK 99 99 100 100 3.0-4.3 6354/2.1=84, 825/8266=80...(10) H ILE 34 - QD2 LEU 41 far 0 100 0 - 7.7-10.0 H SER 29 - QD2 LEU 41 far 0 85 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (8.60, 0.93, 24.55 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.96: H VAL 18 + QD1 LEU 41 OK 96 96 100 100 3.1-4.1 6354=90, 825/8267=71...(12) H SER 29 - QD1 LEU 27 poor 18 61 30 - 4.7-5.6 H VAL 18 - QD1 LEU 27 far 0 63 0 - 7.4-8.6 H ILE 34 - QD1 LEU 41 far 0 97 0 - 8.2-10.7 H SER 29 - QD1 LEU 41 far 0 95 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (0.06, 3.75, 57.78 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HA LEU 54 OK 100 100 100 100 2.6-3.2 6993/3206=94, 6467=87...(6) Violated in 0 structures by 0.00 A. Peak 8731 from cnoeabs.peaks (0.62, 1.15, 42.10 ppm; 4.28 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 26 + HB3 LEU 54 OK 100 100 100 100 2.0-2.5 6510/3.0=68, 8239/1.8=59...(17) QG1 VAL 26 + HB3 LEU 54 OK 99 99 100 100 2.8-3.6 6506/3.0=73, 8236/4.0=47...(18) QD1 LEU 45 - HB3 LEU 54 far 7 71 10 - 5.1-7.5 QD1 LEU 51 - HB3 LEU 54 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (3.90, 2.31, 35.00 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.99: HA ARG 53 + HG3 GLU 56 OK 98 99 100 99 3.1-4.2 6069/3.0=79...(9) HB THR 62 + HG3 GLU 56 OK 55 85 75 86 5.2-7.1 4.4/8303=51, 7023/4.0=32...(6) HD3 PRO 68 - HG3 GLU 56 far 0 85 0 - 8.6-11.3 HB3 ASN 79 - HG3 GLU 56 far 0 96 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8738 from cnoeabs.peaks (0.68, 2.19, 29.69 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.88: QD1 LEU 77 + HB2 GLU 73 OK 88 93 95 99 2.0-5.9 4761/4756=58...(13) QD1 LEU 77 - HG12 ILE 80 far 0 56 0 - 5.9-7.2 QG1 VAL 66 - HG12 ILE 80 far 0 45 0 - 6.4-9.2 HG3 GLU 75 - HB2 GLU 73 far 0 63 0 - 7.5-9.6 QD1 LEU 21 - HG12 ILE 80 far 0 45 0 - 9.1-11.1 HG3 GLU 75 - HG12 ILE 80 far 0 34 0 - 9.8-11.9 Violated in 1 structures by 0.05 A. Peak 8739 from cnoeabs.peaks (0.59, 2.19, 29.69 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 77 + HB2 GLU 73 OK 89 93 95 100 3.5-7.0 2.1/8738=82, ~7439=67...(13) QD2 LEU 77 + HG12 ILE 80 OK 56 56 100 100 4.0-5.2 7419/2.1=80, 7424/3.0=73...(8) QG1 VAL 50 - HG12 ILE 80 far 0 47 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8740 from cnoeabs.peaks (0.58, 1.84, 35.91 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.83: QD2 LEU 77 + HG3 GLU 73 OK 69 99 70 100 3.0-6.0 7346=49, 2.1/8741=46...(17) QD2 LEU 77 + HG2 GLU 73 OK 44 99 45 100 3.3-6.7 2.1/8741=49, 7346/1.8=48...(17) QD2 LEU 77 - HG2 GLU 75 far 0 64 0 - 8.2-8.9 Violated in 9 structures by 0.16 A. Peak 8741 from cnoeabs.peaks (0.67, 1.84, 35.91 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.85: QD1 LEU 77 + HG2 GLU 73 OK 63 78 85 95 1.9-4.8 7354=34, 8738/2.9=31...(16) QD1 LEU 77 + HG3 GLU 73 OK 60 78 80 95 2.2-5.2 7354=32, 8738/2.9=31...(16) QD1 LEU 77 - HG2 GLU 75 far 0 45 0 - 6.7-7.4 QG1 VAL 66 - HG2 GLU 75 far 0 33 0 - 8.8-9.9 Violated in 7 structures by 0.07 A. Peak 8742 from cnoeabs.peaks (1.74, 1.03, 27.12 ppm; 4.21 A): 1 out of 8 assignments used, quality = 0.97: HB2 LEU 45 + QD2 LEU 101 OK 97 97 100 100 2.0-3.9 6839/2.1=73, 3.1/8153=63...(15) HG2 GLN 42 - QD2 LEU 101 poor 18 90 25 78 4.4-7.2 ~6801=41, 6800/2.1=39...(6) HB3 LYS 46 - QD2 LEU 101 far 10 99 10 - 4.9-6.4 HD3 LYS 109 - QD2 LEU 101 far 0 78 0 - 7.7-9.3 HD2 LYS 109 - QD2 LEU 101 far 0 85 0 - 8.0-9.3 HB3 LEU 55 - QD2 LEU 101 far 0 68 0 - 8.7-9.6 HB VAL 66 - QD2 LEU 101 far 0 100 0 - 9.3-12.6 HB2 ARG 53 - QD2 LEU 101 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (7.09, 0.99, 22.75 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.81: HZ PHE 96 + QD1 LEU 101 OK 81 96 85 100 4.2-5.7 4729/2.1=83, 2.2/8744=77...(15) QD PHE 83 - QD1 LEU 101 far 0 78 0 - 6.9-8.1 QD PHE 40 - QD1 LEU 101 far 0 63 0 - 7.8-8.6 Violated in 19 structures by 0.53 A. Peak 8744 from cnoeabs.peaks (7.26, 0.99, 22.75 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 96 + QD1 LEU 101 OK 93 93 100 100 3.7-4.9 2.2/8743=66...(17) QD PHE 96 - QD1 LEU 101 far 5 95 5 - 5.0-5.8 Violated in 9 structures by 0.14 A. Peak 8746 from cnoeabs.peaks (6.95, 3.02, 41.85 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.55: HD22 ASN 108 + HE3 LYS 109 OK 41 78 95 55 2.9-5.6 7498/3.5=31, 549/1331=21 HD22 ASN 106 + HE3 LYS 109 OK 23 96 25 98 2.2-6.6 7801=70, 7799/3.0=54...(9) HD22 ASN 108 - HE2 LYS 109 poor 12 78 30 51 4.0-5.8 7498/3.5=31, 7833/3.5=17 HD22 ASN 106 - HE2 LYS 109 far 5 96 5 - 3.0-6.9 H LEU 101 - HE3 LYS 109 far 0 85 0 - 7.0-10.0 H LEU 101 - HE2 LYS 109 far 0 85 0 - 8.3-9.7 Violated in 2 structures by 0.01 A. Peak 8747 from cnoeabs.peaks (3.85, 0.98, 21.91 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.98: HA THR 19 + QG1 VAL 18 OK 97 97 100 99 3.3-3.7 6372=71, 3.0/50=59...(13) HA GLU 15 + QG1 VAL 18 OK 44 100 45 99 4.4-5.0 6320=78, 6319/2.1=69...(8) HA THR 33 - QG1 VAL 18 far 0 99 0 - 6.0-7.5 HA LYS 119 - QD2 LEU 58 far 0 72 0 - 6.7-8.4 HB THR 33 - QG1 VAL 18 far 0 98 0 - 8.1-9.7 HA THR 116 - QD2 LEU 58 far 0 65 0 - 8.6-9.8 HB2 SER 13 - QG1 VAL 18 far 0 87 0 - 9.4-10.6 HB2 SER 35 - QG1 VAL 18 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8748 from cnoeabs.peaks (4.56, 0.99, 21.76 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: HB THR 121 + QD2 LEU 58 OK 99 100 100 99 3.2-4.5 2.1/6367=82, 8082=49...(12) HA LEU 27 - QG1 VAL 18 far 0 58 0 - 6.4-7.4 Violated in 5 structures by 0.10 A. Peak 8749 from cnoeabs.peaks (4.56, 1.00, 25.81 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: HB THR 121 + QD1 LEU 58 OK 100 100 100 100 3.2-4.0 8748/2.1=95, 3.0/8078=77...(13) Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (2.22, 3.89, 59.20 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.90: HG2 GLU 56 + HA ARG 53 OK 74 76 100 98 4.3-5.4 3.0/6069=73, 4.9/1635=50...(7) HB VAL 26 + HA ARG 53 OK 63 63 100 100 4.5-5.5 2.1/6505=81, 8210/3.0=50...(15) HB2 PRO 68 - HA ARG 53 far 0 97 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 8752 from cnoeabs.peaks (3.86, 4.42, 54.38 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: HA THR 33 + HA LYS 32 OK 100 100 100 100 4.3-4.4 2.9/129=79, 3.0/6617=55...(17) HB THR 33 + HA LYS 32 OK 99 100 100 99 4.5-4.8 6617=86, 2579/129=75...(9) HB2 SER 35 - HA LYS 32 far 0 100 0 - 9.1-12.0 HA THR 19 - HA LYS 32 far 0 89 0 - 9.2-12.9 Violated in 6 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (3.86, 1.79, 34.15 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.94: HA THR 33 + HB2 LYS 32 OK 75 100 75 100 4.7-5.8 2.9/130=85, ~5528=57...(18) HB THR 33 + HB2 LYS 32 OK 75 100 75 100 4.8-5.8 6616/1.8=90, 2579/130=82...(8) HB2 SER 35 - HB2 LYS 32 far 0 100 0 - 7.7-11.6 Violated in 15 structures by 0.11 A. Peak 8754 from cnoeabs.peaks (3.85, 1.64, 34.15 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA THR 33 + HB3 LYS 32 OK 98 98 100 100 4.4-4.7 2.9/5528=88, 3.0/6616=79...(21) HB THR 33 + HB3 LYS 32 OK 97 97 100 100 3.9-4.3 6616=96, 2579/5528=83...(10) HB2 SER 35 - HB3 LYS 32 far 0 100 0 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (2.92, 1.79, 34.15 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 32 + HB2 LYS 32 OK 100 100 100 100 3.2-5.1 4.7=100 HE3 LYS 32 + HB2 LYS 32 OK 100 100 100 100 3.9-5.0 4.7=100 HB2 PHE 40 - HB2 LYS 32 far 0 71 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 8756 from cnoeabs.peaks (2.91, 1.64, 34.15 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 32 + HB3 LYS 32 OK 97 97 100 100 2.1-4.8 4.7=100 HE3 LYS 32 + HB3 LYS 32 OK 97 97 100 100 3.0-4.9 4.7=100 HB2 PHE 40 - HB3 LYS 32 far 0 89 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (1.92, 1.54, 33.77 ppm; 4.55 A): 4 out of 11 assignments used, quality = 0.88: HB3 GLU 64 + HB3 LYS 65 OK 50 97 95 55 3.1-5.5 302/4.0=36, 7157/3.0=9...(5) HB2 GLU 64 + HB3 LYS 65 OK 44 96 95 49 3.7-6.7 4.6/1081=36, 7158/7169=8...(4) HB3 GLU 64 + HB2 LYS 65 OK 42 97 80 54 3.5-5.9 302/4.0=36, 7157/3.0=9...(5) HB2 GLU 64 + HB2 LYS 65 OK 24 96 55 46 3.5-6.8 302/4.0=33, 7158/7169=8...(4) HB2 ARG 81 - HB2 LYS 65 far 0 89 0 - 8.5-13.6 HB2 ARG 81 - HB3 LYS 65 far 0 89 0 - 8.8-13.5 HB2 ARG 85 - HB3 LYS 65 far 0 78 0 - 9.0-13.6 HB2 ARG 85 - HB2 LYS 65 far 0 78 0 - 9.2-14.4 HB3 ARG 85 - HB2 LYS 65 far 0 78 0 - 9.2-14.1 HB3 ARG 85 - HB3 LYS 65 far 0 78 0 - 9.2-12.9 HB3 GLU 69 - HB3 LYS 65 far 0 87 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (2.54, 1.54, 33.77 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.99: HE2 LYS 65 + HB2 LYS 65 OK 90 90 100 100 3.0-5.3 5.0=100 HE2 LYS 65 + HB3 LYS 65 OK 90 90 100 100 3.4-5.4 5.0=100 HG2 GLU 82 - HB3 LYS 65 poor 14 60 50 48 4.9-8.6 7444/4.0=38...(4) HG2 GLU 82 - HB2 LYS 65 far 9 60 15 - 4.3-9.2 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (2.70, 1.54, 33.77 ppm; 5.45 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.0-5.5 5.0=100 HE3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.1-5.5 5.0=100 Violated in 0 structures by 0.00 A. Peak 4525 from aronoe.peaks (4.63, 7.06, 119.66 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: * HA HIS 10 + HD2 HIS 10 OK 99 100 100 99 2.2-4.6 4.6=98, 3.0/4527=77 Violated in 0 structures by 0.00 A. Peak 4526 from aronoe.peaks (3.15, 7.06, 119.66 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4527 from aronoe.peaks (3.08, 7.06, 119.66 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.95: * HB3 HIS 10 + HD2 HIS 10 OK 95 100 100 95 2.7-3.7 4.0=90, 3.0/4525=45 Violated in 0 structures by 0.00 A. Peak 4528 from aronoe.peaks (7.06, 7.06, 119.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 4532 from aronoe.peaks (4.60, 7.28, 127.00 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.85: * HA TRP 20 + HD1 TRP 20 OK 85 100 100 85 2.5-2.7 2022=60, 3.0/4632=30...(5) Violated in 0 structures by 0.00 A. Peak 4533 from aronoe.peaks (3.70, 7.28, 127.00 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 20 + HD1 TRP 20 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4534 from aronoe.peaks (3.22, 7.28, 127.00 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 20 + HD1 TRP 20 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4535 from aronoe.peaks (7.28, 7.28, 127.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 20 + HD1 TRP 20 OK 100 100 - 100 Peak 4537 from aronoe.peaks (10.21, 7.28, 127.00 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HD1 TRP 20 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 4542 from aronoe.peaks (7.54, 7.54, 120.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HE3 TRP 20 + HE3 TRP 20 OK 98 98 - 100 Peak 4544 from aronoe.peaks (6.89, 7.54, 120.47 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HE3 TRP 20 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4548 from aronoe.peaks (7.54, 6.89, 120.48 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * HE3 TRP 20 + HZ3 TRP 20 OK 99 99 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4550 from aronoe.peaks (6.89, 6.89, 120.48 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HZ3 TRP 20 OK 99 99 - 100 Peak 4552 from aronoe.peaks (6.79, 6.89, 120.48 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: * HH2 TRP 20 + HZ3 TRP 20 OK 99 99 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4555 from aronoe.peaks (10.21, 7.33, 114.08 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 4556 from aronoe.peaks (6.89, 7.33, 114.08 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: * HZ3 TRP 20 + HZ2 TRP 20 OK 99 100 100 99 4.3-4.3 4.3=94, ~4636=39...(6) Violated in 20 structures by 0.08 A. Peak 4557 from aronoe.peaks (7.33, 7.33, 114.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HZ2 TRP 20 OK 100 100 - 100 Peak 4558 from aronoe.peaks (6.79, 7.33, 114.08 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HZ2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4560 from aronoe.peaks (7.54, 6.79, 122.83 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 20 + HH2 TRP 20 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 4562 from aronoe.peaks (6.89, 6.79, 122.83 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 20 + HH2 TRP 20 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 4563 from aronoe.peaks (7.33, 6.79, 122.83 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 20 + HH2 TRP 20 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 4564 from aronoe.peaks (6.79, 6.79, 122.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 20 + HH2 TRP 20 OK 100 100 - 100 Peak 4565 from aronoe.peaks (4.34, 7.12, 131.20 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-3.1 3.7=100 HB THR 17 - QD PHE 40 far 0 97 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 4566 from aronoe.peaks (2.90, 7.12, 131.20 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.7 2.5=100 HE2 LYS 32 - QD PHE 40 far 0 76 0 - 6.7-13.3 HE3 LYS 32 - QD PHE 40 far 0 73 0 - 7.3-12.7 HB3 ASN 12 - QD PHE 40 far 0 92 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 4567 from aronoe.peaks (3.35, 7.12, 131.20 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 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 4568 from aronoe.peaks (7.12, 7.12, 131.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 4569 from aronoe.peaks (7.22, 7.12, 131.20 ppm; 2.71 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4570 from aronoe.peaks (7.29, 7.12, 131.20 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.91: * HZ PHE 40 + QD PHE 40 OK 91 100 100 91 3.8-3.8 3.8=68, 6352/6351=26...(9) Violated in 20 structures by 0.46 A. Peak 4571 from aronoe.peaks (7.12, 7.22, 131.06 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 83 - QE PHE 96 lone 6 48 100 13 2.5-3.7 7392/4831=5, 6942/6941=4 H LEU 93 - QE PHE 96 far 0 26 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4572 from aronoe.peaks (7.22, 7.22, 131.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 96 + QE PHE 96 OK 28 28 - 100 Peak 4573 from aronoe.peaks (7.29, 7.22, 131.06 ppm; 2.72 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 96 + QE PHE 96 OK 32 32 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4574 from aronoe.peaks (7.12, 7.29, 129.72 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + HZ PHE 40 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4575 from aronoe.peaks (7.22, 7.29, 129.72 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 40 + HZ PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 H VAL 26 - HZ PHE 40 far 0 60 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 4576 from aronoe.peaks (7.29, 7.29, 129.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 4577 from aronoe.peaks (4.82, 7.20, 133.94 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.93: * HA TYR 67 + QD TYR 67 OK 93 100 100 93 1.9-3.1 3.7=73, 3.0/4829=51...(7) Violated in 0 structures by 0.00 A. Peak 4578 from aronoe.peaks (2.84, 7.20, 133.94 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.5 2.6=100 HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 - QD TYR 67 far 0 99 0 - 4.7-6.3 HG CYS 52 - QD TYR 67 far 0 92 0 - 5.9-9.3 HB2 CYS 76 - QD TYR 67 far 0 87 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 4579 from aronoe.peaks (2.83, 7.20, 133.94 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: HB2 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.5 2.6=100 * HB3 TYR 67 + QD TYR 67 OK 100 100 100 100 2.3-2.8 2.6=100 HB2 ASN 79 - QD TYR 67 far 0 98 0 - 4.7-6.3 HG CYS 52 - QD TYR 67 far 0 87 0 - 5.9-9.3 HB2 CYS 76 - QD TYR 67 far 0 92 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 4580 from aronoe.peaks (7.20, 7.20, 133.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 67 + QD TYR 67 OK 100 100 - 100 Peak 4581 from aronoe.peaks (6.79, 7.20, 133.94 ppm; 2.64 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 67 + QD TYR 67 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4582 from aronoe.peaks (7.20, 6.79, 117.59 ppm; 2.55 A): 1 out of 4 assignments used, quality = 1.00: * QD TYR 67 + QE TYR 67 OK 100 100 100 100 2.2-2.2 2.2=100 H LYS 65 - QE TYR 67 far 0 90 0 - 5.2-7.3 HE ARG 81 - QE TYR 67 far 0 90 0 - 7.2-11.8 QD TYR 102 - QE TYR 67 far 0 71 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4583 from aronoe.peaks (6.79, 6.79, 117.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 67 + QE TYR 67 OK 100 100 - 100 Peak 4596 from aronoe.peaks (4.82, 7.28, 133.89 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.99: * HA PHE 96 + QD PHE 96 OK 98 98 100 100 3.7-3.7 3.7=100 HA ASP 97 + QD PHE 96 OK 67 68 100 99 4.0-4.5 3.0/481=62, 4.8/4560=40...(10) Violated in 0 structures by 0.00 A. Peak 4597 from aronoe.peaks (3.51, 7.28, 133.89 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.99: * HB2 PHE 96 + QD PHE 96 OK 99 99 100 100 2.3-2.4 2.4=100 HA LEU 84 - QD PHE 96 far 0 99 0 - 5.3-6.1 HB2 PHE 83 - QD PHE 96 far 0 99 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 4598 from aronoe.peaks (2.94, 7.28, 133.89 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 96 + QD PHE 96 OK 100 100 100 100 2.4-2.5 2.4=100 Violated in 0 structures by 0.00 A. Peak 4599 from aronoe.peaks (7.28, 7.28, 133.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 96 + QD PHE 96 OK 100 100 - 100 Peak 4600 from aronoe.peaks (7.24, 7.28, 133.89 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 96 + QD PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 102 - QD PHE 96 far 0 83 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 4601 from aronoe.peaks (7.08, 7.28, 133.89 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.96: * HZ PHE 96 + QD PHE 96 OK 96 100 100 96 3.8-3.8 3.8=78, 4734/4715=27...(11) H LEU 93 - QD PHE 96 far 0 96 0 - 9.6-10.2 Violated in 20 structures by 0.30 A. Peak 4602 from aronoe.peaks (7.28, 7.24, 130.77 ppm; 2.56 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 96 + QE PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QE PHE 40 OK 39 39 100 100 2.2-2.2 2.2=100 H VAL 26 - QE PHE 40 far 0 31 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 4603 from aronoe.peaks (7.24, 7.24, 130.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 96 + QE PHE 96 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 33 33 - 100 Peak 4604 from aronoe.peaks (7.08, 7.24, 130.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 96 + QE PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 H LEU 93 - QE PHE 96 far 0 96 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4606 from aronoe.peaks (7.24, 7.08, 129.00 ppm; 2.85 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 96 + HZ PHE 96 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 96 - HZ PHE 96 far 0 60 0 - 3.8-3.8 QD TYR 102 - HZ PHE 96 far 0 83 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 4607 from aronoe.peaks (7.08, 7.08, 129.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 96 + HZ PHE 96 OK 100 100 - 100 Peak 4608 from aronoe.peaks (4.04, 7.22, 133.31 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.97: * HA TYR 102 + QD TYR 102 OK 97 97 100 100 2.0-2.4 4691=85, 4690/2.2=36...(18) HA PHE 107 - QD TYR 102 far 0 57 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4609 from aronoe.peaks (3.04, 7.22, 133.31 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 102 + QD TYR 102 OK 100 100 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 4610 from aronoe.peaks (3.00, 7.22, 133.31 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 102 + QD TYR 102 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 4611 from aronoe.peaks (7.22, 7.22, 133.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 102 + QD TYR 102 OK 100 100 - 100 Peak 4612 from aronoe.peaks (6.87, 7.22, 133.31 ppm; 2.74 A): 1 out of 4 assignments used, quality = 1.00: * QE TYR 102 + QD TYR 102 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 103 - QD TYR 102 far 0 65 0 - 4.5-4.6 H LYS 46 - QD TYR 102 far 0 63 0 - 5.4-6.5 HE22 GLN 105 - QD TYR 102 far 0 81 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 4613 from aronoe.peaks (7.22, 6.87, 117.78 ppm; 2.65 A): 1 out of 3 assignments used, quality = 1.00: * QD TYR 102 + QE TYR 102 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 67 - QE TYR 102 far 0 78 0 - 7.9-9.4 QE PHE 96 - QE TYR 102 far 0 76 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4614 from aronoe.peaks (6.87, 6.87, 117.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 102 + QE TYR 102 OK 100 100 - 100 Peak 4615 from aronoe.peaks (4.01, 7.19, 131.77 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 107 + QD PHE 107 OK 99 100 100 99 2.3-2.9 4826=70, 4825/2.2=35...(15) HA ALA 14 - QD PHE 107 far 0 92 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 4616 from aronoe.peaks (3.11, 7.19, 131.77 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 107 + QD PHE 107 OK 100 100 100 100 2.4-2.6 2.4=100 HB3 ASP 100 - QD PHE 107 far 0 100 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 4617 from aronoe.peaks (2.84, 7.19, 131.77 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 107 + QD PHE 107 OK 100 100 100 100 2.3-2.4 2.4=100 HB2 ASP 36 - QD PHE 107 far 0 100 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 4618 from aronoe.peaks (7.19, 7.19, 131.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QD PHE 107 OK 100 100 - 100 Peak 4619 from aronoe.peaks (6.99, 7.19, 131.77 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 107 + QD PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 12 - QD PHE 107 far 0 57 0 - 5.7-11.3 H LEU 101 - QD PHE 107 far 0 89 0 - 6.0-6.7 HD22 ASN 108 - QD PHE 107 far 0 93 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 4620 from aronoe.peaks (6.75, 7.19, 131.77 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 107 + QD PHE 107 OK 100 100 100 100 3.8-3.8 4624=81, 4781/4811=33...(17) HE21 GLN 42 + QD PHE 107 OK 49 97 55 92 2.6-5.4 7722/4807=41...(8) Violated in 17 structures by 0.15 A. Peak 4621 from aronoe.peaks (7.19, 6.99, 129.89 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4622 from aronoe.peaks (6.99, 6.99, 129.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 107 + QE PHE 107 OK 100 100 - 100 Peak 4623 from aronoe.peaks (6.75, 6.99, 129.89 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 107 + QE PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 42 - QE PHE 107 far 0 97 0 - 3.9-6.6 Violated in 0 structures by 0.00 A. Peak 4624 from aronoe.peaks (7.19, 6.75, 127.42 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 107 + HZ PHE 107 OK 100 100 100 100 3.8-3.8 3.8=90, 4811/4781=39...(18) Violated in 20 structures by 0.13 A. Peak 4625 from aronoe.peaks (6.99, 6.75, 127.42 ppm; 2.77 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 107 + HZ PHE 107 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 12 - HZ PHE 107 far 0 57 0 - 7.3-12.9 H LEU 101 - HZ PHE 107 far 0 88 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4626 from aronoe.peaks (6.75, 6.75, 127.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 107 + HZ PHE 107 OK 100 100 - 100 Peak 4627 from aronoe.peaks (1.45, 7.28, 127.00 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: HG LEU 24 + HD1 TRP 20 OK 99 100 100 100 2.7-3.2 2.1/4630=75, 6474=72...(13) HG3 ARG 57 - HD1 TRP 20 far 0 80 0 - 7.0-7.9 HG2 LYS 119 - HD1 TRP 20 far 0 93 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 4628 from aronoe.peaks (1.30, 7.28, 127.00 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 23 + HD1 TRP 20 OK 92 93 100 100 2.7-3.3 6449=91, 8199/4532=58...(9) QG2 THR 17 - HD1 TRP 20 far 0 67 0 - 6.2-6.8 HG LEU 54 - HD1 TRP 20 far 0 78 0 - 7.7-8.8 HG3 LYS 119 - HD1 TRP 20 far 0 88 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4629 from aronoe.peaks (0.65, 7.28, 127.00 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.91: QD2 LEU 24 + HD1 TRP 20 OK 91 91 100 100 3.5-3.9 2.1/4630=77, 2.1/4627=72...(14) QG2 VAL 26 - HD1 TRP 20 far 0 75 0 - 6.1-6.6 QD1 LEU 21 - HD1 TRP 20 far 0 99 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 4630 from aronoe.peaks (0.05, 7.28, 127.00 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 24 + HD1 TRP 20 OK 99 99 100 100 3.2-3.7 6476=69, 2.1/4627=65...(15) Violated in 0 structures by 0.00 A. Peak 4631 from aronoe.peaks (4.51, 7.28, 127.00 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: HB THR 23 - HD1 TRP 20 far 0 99 0 - 5.5-6.3 Violated in 20 structures by 1.64 A. Peak 4632 from aronoe.peaks (8.26, 7.28, 127.00 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.84: H TRP 20 + HD1 TRP 20 OK 84 84 100 100 4.9-5.0 3.0/4532=89, 835=80...(7) Violated in 20 structures by 0.29 A. Peak 4634 from aronoe.peaks (5.52, 7.28, 127.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.87: HD21 ASN 118 + HD1 TRP 20 OK 87 99 90 98 3.8-6.1 1.7/4635=79, 8139/2.6=55...(5) Violated in 9 structures by 0.24 A. Peak 4635 from aronoe.peaks (6.13, 7.28, 127.00 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: HD22 ASN 118 + HD1 TRP 20 OK 99 100 100 99 3.0-4.7 1.7/4634=80, 8140/2.6=55...(7) Violated in 0 structures by 0.00 A. Peak 4636 from aronoe.peaks (6.79, 7.54, 120.47 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.97: HH2 TRP 20 + HE3 TRP 20 OK 97 99 100 98 4.3-4.3 4.3=93, ~4556=39...(5) Violated in 20 structures by 0.10 A. Peak 4637 from aronoe.peaks (4.23, 7.54, 120.47 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.99: HA THR 17 + HE3 TRP 20 OK 99 99 100 100 2.0-2.4 3.2/6344=79, 6343=76...(10) HB THR 19 - HE3 TRP 20 far 0 88 0 - 7.2-8.3 HA SER 13 - HE3 TRP 20 far 0 86 0 - 7.9-8.8 HA ILE 22 - HE3 TRP 20 far 0 86 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 4638 from aronoe.peaks (3.71, 7.54, 120.47 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 20 + HE3 TRP 20 OK 99 99 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 4639 from aronoe.peaks (3.20, 7.54, 120.47 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.71: HB3 TRP 20 + HE3 TRP 20 OK 71 71 100 100 2.4-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 4640 from aronoe.peaks (1.32, 7.54, 120.47 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 17 + HE3 TRP 20 OK 97 97 100 100 2.0-2.5 6344=97, 6345/2.5=67...(11) QG2 THR 23 - HE3 TRP 20 far 0 99 0 - 6.1-6.6 HG3 LYS 119 - HE3 TRP 20 far 0 99 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 4641 from aronoe.peaks (0.68, 7.54, 120.47 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 54 + HE3 TRP 20 OK 71 73 100 96 3.5-4.4 6983/4.3=46, ~6979=46...(9) QD2 LEU 24 - HE3 TRP 20 far 0 78 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 4642 from aronoe.peaks (0.23, 7.54, 120.47 ppm; 4.68 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 21 + HE3 TRP 20 OK 99 99 100 100 3.5-4.0 6394=98, 6396/2.5=78...(11) QD1 LEU 54 + HE3 TRP 20 OK 82 82 100 99 3.2-4.2 2.1/4641=75, 6979/2.5=57...(9) Violated in 0 structures by 0.00 A. Peak 4643 from aronoe.peaks (1.32, 6.89, 120.48 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 17 + HZ3 TRP 20 OK 92 92 100 100 2.6-3.1 6345=92, 6344/2.5=79...(13) HG3 LYS 119 - HZ3 TRP 20 far 0 99 0 - 7.3-10.3 QG2 THR 23 - HZ3 TRP 20 far 0 99 0 - 7.6-8.1 HG CYS 87 - HZ3 TRP 20 far 0 99 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 4644 from aronoe.peaks (1.16, 6.89, 120.48 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.61: QD2 LEU 117 + HZ3 TRP 20 OK 61 61 100 100 3.1-3.9 8000/2.4=56, 7999=52...(15) HB3 LEU 54 - HZ3 TRP 20 far 0 98 0 - 5.6-6.4 QG2 VAL 50 - HZ3 TRP 20 far 0 61 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 4645 from aronoe.peaks (0.85, 6.89, 120.48 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 114 + HZ3 TRP 20 OK 99 99 100 100 3.6-3.9 7949=97, 7950/2.4=69...(12) QG1 VAL 115 - HZ3 TRP 20 far 0 74 0 - 5.7-6.2 QD1 LEU 93 - HZ3 TRP 20 far 0 72 0 - 7.2-7.8 QD2 LEU 126 - HZ3 TRP 20 far 0 83 0 - 8.2-12.2 QD2 LEU 55 - HZ3 TRP 20 far 0 99 0 - 8.5-9.4 QD2 LEU 59 - HZ3 TRP 20 far 0 58 0 - 8.6-11.0 QD1 LEU 59 - HZ3 TRP 20 far 0 95 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 4646 from aronoe.peaks (0.70, 6.89, 120.48 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 54 + HZ3 TRP 20 OK 99 99 100 100 2.3-3.2 4664/2.4=83, 2.1/6979=62...(17) QD1 LEU 114 + HZ3 TRP 20 OK 76 76 100 100 3.7-3.9 2.1/7949=82, 3.1/4821=53...(10) Violated in 0 structures by 0.00 A. Peak 4647 from aronoe.peaks (0.21, 6.89, 120.48 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HZ3 TRP 20 OK 99 99 100 100 2.8-3.5 6979=100, 6978/2.4=87...(14) QD2 LEU 21 + HZ3 TRP 20 OK 76 76 100 100 3.5-4.0 6396=77, 6394/2.5=70...(11) Violated in 0 structures by 0.00 A. Peak 4648 from aronoe.peaks (3.55, 7.33, 114.08 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HA ASN 118 + HZ2 TRP 20 OK 99 100 100 99 2.6-3.4 8019=87, 8018/2.5=49...(14) HA LEU 51 - HZ2 TRP 20 far 0 97 0 - 8.9-9.7 HD2 PRO 60 - HZ2 TRP 20 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4649 from aronoe.peaks (1.76, 7.33, 114.08 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 117 + HZ2 TRP 20 OK 100 100 100 100 2.4-3.3 2.1/4651=65, 7996/2.5=62...(17) HB2 LEU 117 - HZ2 TRP 20 far 0 98 0 - 5.2-6.2 HB3 GLU 56 - HZ2 TRP 20 far 0 63 0 - 9.4-10.4 HB2 LEU 91 - HZ2 TRP 20 far 0 57 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4650 from aronoe.peaks (1.37, 7.33, 114.08 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 121 + HZ2 TRP 20 OK 100 100 100 100 3.9-4.4 8072=86, 8073/2.5=60...(8) HG LEU 59 - HZ2 TRP 20 far 0 63 0 - 6.9-9.3 HB3 LEU 59 - HZ2 TRP 20 far 0 68 0 - 9.9-10.8 HB2 LEU 27 - HZ2 TRP 20 far 0 76 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4651 from aronoe.peaks (1.12, 7.33, 114.08 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 117 + HZ2 TRP 20 OK 97 97 100 100 3.1-4.0 4661/2.5=87, 2.1/4649=79...(17) QG2 VAL 120 - HZ2 TRP 20 far 0 100 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 4652 from aronoe.peaks (0.99, 7.33, 114.08 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 58 + HZ2 TRP 20 OK 97 99 100 98 2.2-3.4 2.1/7049=42, 6353=38...(15) QD1 LEU 58 + HZ2 TRP 20 OK 91 93 100 97 1.9-2.5 4662/2.5=47, 7049=43...(16) Violated in 0 structures by 0.00 A. Peak 4653 from aronoe.peaks (0.69, 7.33, 114.08 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 54 + HZ2 TRP 20 OK 88 89 100 99 4.0-4.7 2.1/6977=68, 6983/2.5=63...(12) QD2 LEU 24 + HZ2 TRP 20 OK 65 65 100 99 3.9-4.7 2.1/4655=72, 6386/2.8=56...(11) Violated in 0 structures by 0.00 A. Peak 4654 from aronoe.peaks (0.22, 7.33, 114.08 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HZ2 TRP 20 OK 100 100 100 100 2.4-2.9 6977=92, 6978/2.5=67...(18) QD2 LEU 21 + HZ2 TRP 20 OK 48 89 60 90 4.7-5.4 6415/4655=49...(7) Violated in 0 structures by 0.00 A. Peak 4655 from aronoe.peaks (0.06, 7.33, 114.08 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 24 + HZ2 TRP 20 OK 100 100 100 100 2.4-3.1 6387/2.8=66...(12) Violated in 0 structures by 0.00 A. Peak 4656 from aronoe.peaks (0.84, 7.33, 114.08 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.76: HB2 ASN 118 + HZ2 TRP 20 OK 76 83 95 97 2.8-5.7 3.0/4648=76, ~4657=37...(7) QD2 LEU 114 - HZ2 TRP 20 far 0 97 0 - 6.3-6.7 QD2 LEU 91 - HZ2 TRP 20 far 0 68 0 - 6.7-7.3 QD1 LEU 59 - HZ2 TRP 20 far 0 100 0 - 7.1-8.8 QG1 VAL 115 - HZ2 TRP 20 far 0 96 0 - 7.6-8.3 QD2 LEU 55 - HZ2 TRP 20 far 0 99 0 - 7.8-8.6 QD1 LEU 93 - HZ2 TRP 20 far 0 95 0 - 8.0-8.9 Violated in 4 structures by 0.14 A. Peak 4657 from aronoe.peaks (3.56, 6.79, 122.83 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.99: HA ASN 118 + HH2 TRP 20 OK 99 99 100 100 3.6-4.2 8018=96, 4648/2.5=79...(14) HA LEU 51 - HH2 TRP 20 far 0 100 0 - 7.5-8.1 Violated in 1 structures by 0.00 A. Peak 4658 from aronoe.peaks (2.24, 6.79, 122.83 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 117 + HH2 TRP 20 OK 99 99 100 100 2.0-2.9 3.1/4661=71, 1.8/7994=59...(16) HB2 CYS 87 - HH2 TRP 20 far 0 63 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 4659 from aronoe.peaks (1.77, 6.79, 122.83 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 117 + HH2 TRP 20 OK 99 99 100 99 2.0-2.3 2.1/4661=64, 7996=46...(18) HB2 LEU 117 + HH2 TRP 20 OK 94 100 95 99 3.5-4.3 3.1/4661=49, 1.8/4658=49...(20) HB3 GLU 56 - HH2 TRP 20 far 0 76 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4660 from aronoe.peaks (1.30, 6.79, 122.83 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.95: HG LEU 54 + HH2 TRP 20 OK 95 95 100 100 3.3-4.1 2.1/4664=95, 2.1/6978=88...(16) QG2 THR 116 - HH2 TRP 20 far 0 68 0 - 6.8-7.4 HG CYS 87 - HH2 TRP 20 far 0 85 0 - 6.9-11.3 HG3 LYS 119 - HH2 TRP 20 far 0 68 0 - 7.4-10.1 QG2 THR 23 - HH2 TRP 20 far 0 76 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 4661 from aronoe.peaks (1.12, 6.79, 122.83 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 117 + HH2 TRP 20 OK 97 97 100 100 1.9-2.5 8000=77, 2.1/7996=44...(19) QG2 VAL 120 - HH2 TRP 20 far 0 100 0 - 5.2-5.9 QG2 VAL 50 - HH2 TRP 20 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4662 from aronoe.peaks (0.98, 6.79, 122.83 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.84: QD1 LEU 58 + HH2 TRP 20 OK 84 85 100 99 2.7-3.6 7050=56, 7049/2.5=46...(15) QD2 LEU 58 - HH2 TRP 20 poor 19 97 20 - 4.2-5.4 QG2 THR 95 - HH2 TRP 20 far 0 99 0 - 9.4-11.2 HB3 LEU 27 - HH2 TRP 20 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4663 from aronoe.peaks (0.84, 6.79, 122.83 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.98: QD2 LEU 114 + HH2 TRP 20 OK 92 92 100 100 4.3-4.7 7949/2.4=64...(14) HB2 ASN 118 + HH2 TRP 20 OK 80 92 90 97 2.8-5.5 4656/2.5=58, 3.0/4657=56...(8) QD1 LEU 93 - HH2 TRP 20 far 0 99 0 - 6.5-7.3 QG1 VAL 115 - HH2 TRP 20 far 0 99 0 - 6.7-7.2 QD2 LEU 91 - HH2 TRP 20 far 0 81 0 - 6.7-7.3 QD2 LEU 55 - HH2 TRP 20 far 0 97 0 - 7.1-8.0 QD1 LEU 59 - HH2 TRP 20 far 0 100 0 - 7.1-9.5 Violated in 4 structures by 0.03 A. Peak 4664 from aronoe.peaks (0.71, 6.79, 122.83 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 54 + HH2 TRP 20 OK 100 100 100 100 2.7-3.4 6983=83, 2.1/6978=57...(18) QD1 LEU 114 - HH2 TRP 20 far 0 87 0 - 5.4-5.6 QD2 LEU 111 - HH2 TRP 20 far 0 65 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4665 from aronoe.peaks (0.21, 6.79, 122.83 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 54 + HH2 TRP 20 OK 100 100 100 100 2.3-2.9 6978=84, 2.1/4664=76...(21) QD2 LEU 21 + HH2 TRP 20 OK 72 78 100 92 4.2-4.8 6396/2.4=45...(9) Violated in 0 structures by 0.00 A. Peak 4666 from aronoe.peaks (1.78, 7.12, 131.20 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.97: HB2 PRO 37 + QD PHE 40 OK 84 99 85 100 3.7-5.7 6677/6351=64...(13) HG3 PRO 30 + QD PHE 40 OK 80 90 90 99 4.4-6.4 6594/2.2=58, ~6584=45...(10) HG2 GLN 42 - QD PHE 40 far 0 83 0 - 6.4-9.4 HB2 LEU 45 - QD PHE 40 far 0 68 0 - 7.1-8.5 HB2 LYS 32 - QD PHE 40 far 0 99 0 - 7.5-10.7 HB3 LYS 46 - QD PHE 40 far 0 63 0 - 8.6-10.1 Violated in 4 structures by 0.05 A. Peak 4667 from aronoe.peaks (1.65, 7.12, 131.20 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.86: HB3 LEU 41 + QD PHE 40 OK 74 99 75 100 4.8-5.9 3.1/6769=67, 945/167=65...(12) HB ILE 34 + QD PHE 40 OK 45 100 45 100 5.0-6.5 2.1/6624=91, 3.2/4672=65...(15) HG LEU 27 - QD PHE 40 poor 20 100 20 - 4.5-6.5 HB3 GLN 42 - QD PHE 40 far 0 94 0 - 6.5-8.4 HB3 LYS 32 - QD PHE 40 far 0 97 0 - 8.2-10.1 HG LEU 51 - QD PHE 40 far 0 92 0 - 9.8-11.1 Violated in 19 structures by 0.22 A. Peak 4668 from aronoe.peaks (1.20, 7.12, 131.20 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 18 + QD PHE 40 OK 99 99 100 100 2.1-3.9 6351=99, 6350/2.2=66...(20) HG2 LYS 32 - QD PHE 40 far 0 89 0 - 7.0-11.5 Violated in 2 structures by 0.01 A. Peak 4669 from aronoe.peaks (0.92, 7.12, 131.20 ppm; 3.75 A): 4 out of 7 assignments used, quality = 1.00: QD2 LEU 27 + QD PHE 40 OK 97 99 100 98 2.5-4.3 6534/2.2=65, 6533=54...(12) QD2 LEU 41 + QD PHE 40 OK 64 65 100 98 1.9-4.3 6769=46, 2.1/6765=40...(12) QD1 LEU 41 + QD PHE 40 OK 58 90 65 98 3.6-5.4 2.1/6769=57...(11) QD1 LEU 27 + QD PHE 40 OK 48 97 50 98 3.1-5.2 8410/2.2=67, 2.1/6533=49...(10) HB2 GLN 42 - QD PHE 40 far 0 100 0 - 7.1-8.4 QG2 ILE 22 - QD PHE 40 far 0 99 0 - 7.4-8.4 QG2 VAL 115 - QD PHE 40 far 0 99 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 4670 from aronoe.peaks (0.98, 7.12, 131.20 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 18 + QD PHE 40 OK 99 99 100 100 2.2-3.7 6349=91, 2.1/6351=80...(13) HB3 LEU 27 - QD PHE 40 far 0 63 0 - 5.7-7.8 QD1 LEU 101 - QD PHE 40 far 0 99 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 4671 from aronoe.peaks (0.50, 7.12, 131.20 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: QG2 ILE 34 + QD PHE 40 OK 100 100 100 100 3.1-3.9 6624=100, 6639/2.5=82...(19) Violated in 0 structures by 0.00 A. Peak 4672 from aronoe.peaks (0.16, 7.12, 131.20 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.89: QD1 ILE 34 + QD PHE 40 OK 89 89 100 100 2.2-3.9 6631=86, 3.0/6624=74...(19) QG1 VAL 110 - QD PHE 40 far 0 71 0 - 8.3-9.2 QD2 LEU 51 - QD PHE 40 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 4673 from aronoe.peaks (8.51, 7.12, 131.20 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.78: H PHE 40 + QD PHE 40 OK 78 78 100 100 4.1-4.2 4.5=83, 3.0/2741=74...(14) H GLU 38 - QD PHE 40 far 0 97 0 - 6.0-7.1 H LYS 31 - QD PHE 40 far 0 93 0 - 6.1-8.4 H GLU 28 - QD PHE 40 far 0 96 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 4676 from aronoe.peaks (3.74, 7.29, 129.72 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.36: HD2 PRO 30 + HZ PHE 40 OK 36 60 60 99 3.4-5.9 1.8/6589=65, 3.0/4815=55...(11) Violated in 15 structures by 0.70 A. Peak 4677 from aronoe.peaks (1.63, 7.29, 129.72 ppm; 4.60 A): 1 out of 8 assignments used, quality = 0.82: HG LEU 27 + HZ PHE 40 OK 82 83 100 99 2.7-5.1 2.1/6535=66, 2.1/8411=62...(8) HG2 PRO 30 - HZ PHE 40 far 8 85 10 - 4.8-6.5 HB3 LEU 41 - HZ PHE 40 far 0 73 0 - 7.3-10.0 HB ILE 34 - HZ PHE 40 far 0 92 0 - 7.7-9.4 HD2 LYS 31 - HZ PHE 40 far 0 97 0 - 9.4-13.1 HD3 LYS 32 - HZ PHE 40 far 0 78 0 - 9.4-13.5 HD3 LYS 31 - HZ PHE 40 far 0 97 0 - 9.5-12.6 HB3 GLN 42 - HZ PHE 40 far 0 100 0 - 9.9-11.9 Violated in 3 structures by 0.06 A. Peak 4678 from aronoe.peaks (0.94, 7.29, 129.72 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 27 + HZ PHE 40 OK 97 98 100 99 2.6-4.2 8410/2.2=68, 8411=62...(10) QD2 LEU 27 + HZ PHE 40 OK 95 96 100 99 2.2-4.4 6534/2.2=64, 6535=55...(12) QD1 LEU 41 - HZ PHE 40 far 0 100 0 - 5.4-8.9 QG2 ILE 22 - HZ PHE 40 far 0 97 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 4679 from aronoe.peaks (0.93, 7.22, 131.06 ppm; 3.85 A): 2 out of 15 assignments used, quality = 1.00: QD1 LEU 27 + QE PHE 40 OK 100 100 100 100 2.0-3.9 8410=100, 2.1/6534=70...(12) QD2 LEU 27 + QE PHE 40 OK 100 100 100 100 2.0-2.8 6534=100, 2.1/8410=73...(13) QD1 LEU 41 - QE PHE 40 far 5 99 5 - 3.8-6.9 QG2 ILE 22 - QE PHE 40 far 0 100 0 - 5.9-6.9 HB2 GLN 42 - QE PHE 96 far 0 46 0 - 6.7-9.3 QD1 LEU 117 - QE PHE 96 far 0 39 0 - 7.1-8.0 QG2 VAL 115 - QE PHE 96 far 0 49 0 - 7.4-8.6 QD1 LEU 41 - QE PHE 96 far 0 47 0 - 7.7-8.9 QD1 LEU 55 - QE PHE 96 far 0 45 0 - 7.8-8.7 QD1 ILE 63 - QE PHE 96 far 0 39 0 - 8.0-9.2 HB2 GLN 42 - QE PHE 40 far 0 99 0 - 8.6-9.6 QG2 VAL 49 - QE PHE 96 far 0 48 0 - 9.5-10.7 QG2 VAL 115 - QE PHE 40 far 0 100 0 - 9.6-11.8 QG2 VAL 49 - QE PHE 40 far 0 100 0 - 9.8-11.4 QD2 LEU 27 - QE PHE 96 far 0 48 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4680 from aronoe.peaks (0.98, 7.22, 131.06 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 18 + QE PHE 40 OK 100 100 100 100 1.9-3.9 6348=98, 2.1/6350=66...(15) QD1 LEU 101 + QE PHE 96 OK 40 48 85 99 3.7-4.9 2.1/7727=65, 8743/2.2=52...(16) QG2 THR 95 - QE PHE 96 far 0 47 0 - 4.6-5.3 HB3 LEU 27 - QE PHE 40 far 0 71 0 - 4.7-6.3 QD1 LEU 101 - QE PHE 40 far 0 100 0 - 8.5-9.6 QD1 LEU 58 - QE PHE 96 far 0 34 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 4681 from aronoe.peaks (2.91, 7.22, 131.06 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.97: HB2 PHE 40 + QE PHE 40 OK 96 96 100 100 4.4-4.5 4.4=100 HB3 PHE 96 + QE PHE 96 OK 31 31 100 100 4.4-4.4 4.4=100 HB2 ASP 100 - QE PHE 96 far 6 42 15 - 5.0-7.0 HE3 LYS 32 - QE PHE 40 far 0 90 0 - 6.9-12.8 HE2 LYS 32 - QE PHE 40 far 0 92 0 - 7.0-13.6 HB2 ASN 106 - QE PHE 96 far 0 48 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 4682 from aronoe.peaks (4.29, 7.20, 133.94 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.97: HB2 SER 78 + QD TYR 67 OK 97 97 100 100 2.1-4.1 7363=94, 4683/2.2=86...(12) HA LYS 65 - QD TYR 67 far 5 100 5 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 4683 from aronoe.peaks (4.29, 6.79, 117.59 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.99: HB2 SER 78 + QE TYR 67 OK 99 99 100 99 2.0-2.9 1.8/4692=70, 7364=65...(10) HA LYS 65 - QE TYR 67 far 0 100 0 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 4684 from aronoe.peaks (4.15, 7.20, 133.94 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.76: HB3 SER 78 + QD TYR 67 OK 76 76 100 100 3.2-4.3 1.8/4682=81, 4692/2.2=71...(12) HA SER 78 - QD TYR 67 far 9 87 10 - 5.1-6.2 HB3 SER 72 - QD TYR 67 far 0 96 0 - 5.6-9.1 HA ILE 63 - QD TYR 67 far 0 95 0 - 9.2-11.1 HA PHE 83 - QD TYR 67 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4685 from aronoe.peaks (3.90, 7.20, 133.94 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 68 + QD TYR 67 OK 93 97 100 95 3.3-4.4 3.8/4577=61, 4.8/4829=45...(9) HD3 PRO 68 + QD TYR 67 OK 83 95 90 97 4.0-5.1 3.8/4577=61, 4.8/4829=45...(11) HB3 ASN 79 - QD TYR 67 far 8 85 10 - 4.9-6.2 Violated in 1 structures by 0.00 A. Peak 4686 from aronoe.peaks (3.58, 7.20, 133.94 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 75 + QD TYR 67 OK 99 99 100 100 2.0-3.7 4693/2.2=70, 8329=67...(19) HA2 GLY 48 - QD TYR 67 far 0 100 0 - 6.2-8.4 Violated in 0 structures by 0.00 A. Peak 4687 from aronoe.peaks (1.76, 7.20, 133.94 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.88: HB2 GLU 75 + QD TYR 67 OK 88 88 100 100 2.1-4.7 3.0/4686=71, 1.8/8332=67...(23) HB VAL 66 - QD TYR 67 far 0 96 0 - 5.5-6.5 HG3 ARG 71 - QD TYR 67 far 0 100 0 - 5.6-9.5 HG2 ARG 71 - QD TYR 67 far 0 92 0 - 5.9-9.6 HB3 ARG 71 - QD TYR 67 far 0 57 0 - 6.7-9.0 Violated in 4 structures by 0.03 A. Peak 4688 from aronoe.peaks (2.07, 7.20, 133.94 ppm; 5.21 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 69 - QD TYR 67 far 0 85 0 - 6.5-8.8 HB3 ARG 81 - QD TYR 67 far 0 83 0 - 7.5-10.1 HG2 GLU 64 - QD TYR 67 far 0 100 0 - 8.8-11.3 HB ILE 63 - QD TYR 67 far 0 99 0 - 9.1-11.0 Violated in 20 structures by 1.98 A. Peak 4689 from aronoe.peaks (1.43, 7.20, 133.94 ppm; 4.21 A): 3 out of 5 assignments used, quality = 0.99: HB3 GLU 75 + QD TYR 67 OK 83 83 100 100 2.0-3.4 1.8/4687=72, 3.0/4686=66...(22) HD2 LYS 65 + QD TYR 67 OK 80 94 85 100 2.0-6.8 3.0/8723=39, 3.0/8721=38...(21) HD3 LYS 65 + QD TYR 67 OK 61 94 65 100 3.4-6.4 3.0/8723=39, 3.0/8721=38...(20) QB ALA 98 - QD TYR 67 far 0 99 0 - 8.3-9.0 HB2 LEU 51 - QD TYR 67 far 0 97 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 4690 from aronoe.peaks (0.96, 7.20, 133.94 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.90: HG3 LYS 65 + QD TYR 67 OK 75 80 95 98 3.3-5.7 4700/2.2=43, 3.8/8721=43...(15) HG2 LYS 65 + QD TYR 67 OK 59 80 75 98 3.9-6.5 4700/2.2=46, 3.8/8721=43...(15) QD1 ILE 63 - QD TYR 67 far 0 85 0 - 7.2-9.0 Violated in 6 structures by 0.09 A. Peak 4691 from aronoe.peaks (0.69, 7.20, 133.94 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 66 + QD TYR 67 OK 98 100 100 98 4.1-4.8 7204=61, 5685/4829=60...(13) HG3 GLU 75 + QD TYR 67 OK 98 98 100 100 3.1-4.4 4701/2.2=67, 3.0/4687=54...(18) QD1 LEU 77 - QD TYR 67 far 0 100 0 - 7.2-8.0 Violated in 1 structures by 0.00 A. Peak 4692 from aronoe.peaks (4.13, 6.79, 117.59 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 78 + QE TYR 67 OK 99 99 100 100 2.0-3.4 1.8/4683=75, 7362=69...(11) HB3 SER 72 - QE TYR 67 far 0 100 0 - 6.2-9.6 HA ILE 63 - QE TYR 67 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 4693 from aronoe.peaks (3.57, 6.79, 117.59 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 75 + QE TYR 67 OK 97 97 100 100 2.0-3.8 8330=71, 4686/2.2=67...(16) HA2 GLY 48 - QE TYR 67 far 0 99 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4694 from aronoe.peaks (2.83, 6.79, 117.59 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.97: HB3 TYR 67 + QE TYR 67 OK 82 97 100 85 4.4-4.5 4.5=64, ~4577=34...(10) HB2 TYR 67 + QE TYR 67 OK 82 97 100 85 4.4-4.4 4.5=64, ~4577=34...(10) HB2 ASN 79 - QE TYR 67 far 0 92 0 - 6.3-7.2 HG CYS 52 - QE TYR 67 far 0 73 0 - 6.7-10.2 HB2 CYS 76 - QE TYR 67 far 0 98 0 - 7.1-8.4 Violated in 20 structures by 0.11 A. Peak 4695 from aronoe.peaks (2.71, 6.79, 117.59 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.79: HE3 LYS 65 + QE TYR 67 OK 79 99 80 100 2.0-5.4 8652=78, 1.8/4696=75...(12) Violated in 12 structures by 0.35 A. Peak 4696 from aronoe.peaks (2.55, 6.79, 117.59 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.98: HE2 LYS 65 + QE TYR 67 OK 98 98 100 100 2.2-4.1 8653=84, 1.8/4695=78...(11) Violated in 0 structures by 0.00 A. Peak 4697 from aronoe.peaks (1.81, 6.79, 117.59 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.79: HG2 GLU 75 + QE TYR 67 OK 79 99 80 100 4.2-5.9 1.8/4701=81, 3.6/4693=60...(11) HB2 GLU 69 - QE TYR 67 far 0 63 0 - 7.6-10.0 Violated in 19 structures by 0.68 A. Peak 4698 from aronoe.peaks (1.75, 6.79, 117.59 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.50: HB2 GLU 75 + QE TYR 67 OK 50 63 80 100 3.2-6.1 3.0/4693=74, 4687/2.2=70...(14) HG3 ARG 71 - QE TYR 67 far 0 98 0 - 6.0-11.3 HB VAL 66 - QE TYR 67 far 0 100 0 - 6.2-7.8 HG2 ARG 71 - QE TYR 67 far 0 100 0 - 7.1-10.8 HB3 ARG 71 - QE TYR 67 far 0 85 0 - 7.5-10.3 Violated in 19 structures by 0.59 A. Peak 4699 from aronoe.peaks (1.45, 6.79, 117.59 ppm; 3.86 A): 3 out of 4 assignments used, quality = 0.99: HB3 GLU 75 + QE TYR 67 OK 95 100 95 100 3.5-5.1 3.0/4693=57, 1.8/4698=57...(14) HD2 LYS 65 + QE TYR 67 OK 74 100 75 98 2.2-5.7 3.0/4695=53, 3.0/4696=52...(18) HD3 LYS 65 + QE TYR 67 OK 59 100 60 98 2.6-6.2 3.0/4695=53, 3.0/4696=52...(16) QB ALA 98 - QE TYR 67 far 0 76 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 4700 from aronoe.peaks (0.96, 6.79, 117.59 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.93: HG2 LYS 65 + QE TYR 67 OK 75 81 100 93 2.7-4.8 3.8/4695=47, 3.8/4696=46...(11) HG3 LYS 65 + QE TYR 67 OK 71 81 95 93 2.4-5.1 3.8/4695=47, 3.8/4696=46...(11) QD1 ILE 63 - QE TYR 67 far 0 85 0 - 7.8-9.1 Violated in 3 structures by 0.04 A. Peak 4701 from aronoe.peaks (0.69, 6.79, 117.59 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLU 75 + QE TYR 67 OK 98 98 100 100 2.8-4.4 1.8/4697=73, 3.6/4693=57...(13) QG1 VAL 66 - QE TYR 67 far 0 100 0 - 5.3-6.3 QD1 LEU 77 - QE TYR 67 far 0 100 0 - 6.6-8.0 Violated in 3 structures by 0.02 A. Peak 4702 from aronoe.peaks (9.21, 7.28, 133.89 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: H ASP 97 + QD PHE 96 OK 98 99 100 100 2.7-3.2 481=98, 477/2.4=75...(13) H ALA 98 + QD PHE 96 OK 98 100 100 99 4.2-4.8 7661/4713=46, 4.6/481=39...(16) Violated in 0 structures by 0.00 A. Peak 4703 from aronoe.peaks (6.97, 7.28, 133.89 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.98: H LEU 101 + QD PHE 96 OK 98 99 100 99 3.2-4.0 4704/2.2=71...(10) QE PHE 107 - QD PHE 96 far 0 96 0 - 7.1-7.9 HD22 ASN 108 - QD PHE 96 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 4704 from aronoe.peaks (6.99, 7.24, 130.77 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.87: H LEU 101 + QE PHE 96 OK 87 88 100 99 2.9-4.5 4703/2.2=57...(14) QE PHE 107 - QE PHE 96 far 0 100 0 - 6.1-7.0 QE PHE 107 - QE PHE 40 far 0 53 0 - 7.8-9.3 HD22 ASN 108 - QE PHE 96 far 0 93 0 - 8.8-9.8 Violated in 4 structures by 0.06 A. Peak 4705 from aronoe.peaks (4.31, 7.24, 130.77 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.93: HB3 SER 113 + QE PHE 96 OK 90 92 100 98 2.4-3.8 4708/2.2=67...(13) HA PHE 40 + QE PHE 40 OK 29 31 100 95 4.5-4.8 2741/2.2=66, 5.6=54...(4) HA LEU 114 - QE PHE 96 far 0 85 0 - 5.8-7.1 HB THR 17 - QE PHE 40 far 0 44 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 4706 from aronoe.peaks (3.89, 7.28, 133.89 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: HB THR 95 + QD PHE 96 OK 100 100 100 100 3.8-4.3 7618=94, 2.1/4712=80...(9) HB2 SER 112 - QD PHE 96 far 0 100 0 - 5.4-8.4 HB3 SER 112 - QD PHE 96 far 0 100 0 - 5.5-7.7 HB3 ASN 79 - QD PHE 96 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4707 from aronoe.peaks (4.14, 7.28, 133.89 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 98 + QD PHE 96 OK 97 99 100 97 3.5-4.1 7410/4711=51...(13) HB2 SER 113 + QD PHE 96 OK 94 97 100 96 2.5-4.3 1.8/4708=62, 7927=46...(9) HA ASN 108 - QD PHE 96 far 0 100 0 - 7.9-8.2 HA PHE 83 - QD PHE 96 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 4708 from aronoe.peaks (4.30, 7.28, 133.89 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 113 + QD PHE 96 OK 99 100 100 99 2.0-3.8 7928=55, 1.8/4707=43...(12) HA GLU 94 - QD PHE 96 far 0 63 0 - 7.0-7.6 HA LEU 114 - QD PHE 96 far 0 100 0 - 7.2-8.0 HA GLN 103 - QD PHE 96 far 0 73 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4709 from aronoe.peaks (4.56, 7.28, 133.89 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.96: HA THR 95 + QD PHE 96 OK 96 96 100 100 2.7-3.3 7617=97, 3.0/7618=65...(7) HA ASN 99 - QD PHE 96 far 0 100 0 - 6.6-7.0 HA GLU 82 - QD PHE 96 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4710 from aronoe.peaks (1.44, 7.28, 133.89 ppm; 4.25 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 101 + QD PHE 96 OK 99 100 100 99 3.4-4.3 4.0/4703=51, ~4718=46...(13) QB ALA 98 + QD PHE 96 OK 83 93 90 99 4.7-5.2 7666/4713=53...(14) HB3 LEU 45 - QD PHE 96 far 0 94 0 - 6.9-8.1 HB2 LEU 93 - QD PHE 96 far 0 63 0 - 8.1-9.0 HB2 LEU 51 - QD PHE 96 far 0 88 0 - 8.1-9.4 QB ALA 14 - QD PHE 96 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4711 from aronoe.peaks (1.27, 7.28, 133.89 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 80 + QD PHE 96 OK 98 99 100 99 3.5-4.3 8357/4713=50, 7391=48...(17) QD1 ILE 80 - QD PHE 96 far 0 100 0 - 4.8-5.8 QG2 THR 116 - QD PHE 96 far 0 100 0 - 7.7-8.5 HG LEU 54 - QD PHE 96 far 0 98 0 - 9.8-10.8 Violated in 14 structures by 0.15 A. Peak 4712 from aronoe.peaks (0.99, 7.28, 133.89 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.90: QG2 THR 95 + QD PHE 96 OK 90 90 100 99 4.2-4.5 2.1/7618=72, 3.2/7617=67...(10) QD1 LEU 101 - QD PHE 96 far 5 100 5 - 5.0-5.8 Violated in 20 structures by 0.21 A. Peak 4713 from aronoe.peaks (0.74, 7.28, 133.89 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + QD PHE 96 OK 100 100 100 100 3.3-4.2 8357/4711=64...(21) QD2 LEU 93 - QD PHE 96 far 0 97 0 - 6.1-6.9 QD1 LEU 114 - QD PHE 96 far 0 80 0 - 6.7-7.2 QD1 LEU 91 - QD PHE 96 far 0 100 0 - 7.7-8.6 QD2 LEU 111 - QD PHE 96 far 0 95 0 - 8.0-8.8 HG LEU 111 - QD PHE 96 far 0 99 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4714 from aronoe.peaks (0.14, 7.28, 133.89 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + QD PHE 96 OK 100 100 100 100 3.8-4.2 2.1/4715=63, 3.2/4818=54...(19) QD2 LEU 84 + QD PHE 96 OK 100 100 100 100 2.3-3.1 2.1/4713=54, 7478=42...(19) QD2 LEU 51 - QD PHE 96 far 0 80 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 4715 from aronoe.peaks (0.02, 7.28, 133.89 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QD PHE 96 OK 100 100 100 100 2.6-3.1 4727/2.2=65, 3.2/4818=60...(20) Violated in 0 structures by 0.00 A. Peak 4716 from aronoe.peaks (4.13, 7.24, 130.77 ppm; 3.87 A): 2 out of 7 assignments used, quality = 1.00: HA ALA 98 + QE PHE 96 OK 99 100 100 99 2.7-3.3 7657=64, 1729/4704=36...(21) HB2 SER 113 + QE PHE 96 OK 76 80 100 95 2.3-4.0 1.8/4705=42, ~4708=42...(12) HA PRO 37 - QE PHE 40 far 0 48 0 - 5.4-6.4 HA GLU 28 - QE PHE 40 far 0 29 0 - 5.8-7.5 HA PHE 83 - QE PHE 96 far 0 90 0 - 6.5-7.6 HA ASN 108 - QE PHE 96 far 0 96 0 - 8.5-9.2 HA3 GLY 25 - QE PHE 40 far 0 40 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4717 from aronoe.peaks (2.96, 7.24, 130.77 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.82: HA VAL 110 + QE PHE 96 OK 82 83 100 100 2.7-3.8 3.2/4727=58, 7851/2.2=41...(17) HE3 LYS 31 - QE PHE 40 far 0 50 0 - 7.6-12.3 HE2 LYS 31 - QE PHE 40 far 0 50 0 - 8.0-12.2 HG3 GLU 82 - QE PHE 96 far 0 92 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 4718 from aronoe.peaks (2.09, 7.24, 130.77 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 101 + QE PHE 96 OK 98 99 100 100 2.0-3.5 3.1/7727=73, 7718=70...(15) HG LEU 21 - QE PHE 40 far 0 49 0 - 6.5-8.1 HB2 LEU 114 - QE PHE 96 far 0 97 0 - 7.1-8.3 HB2 GLN 105 - QE PHE 96 far 0 92 0 - 9.3-11.1 HB2 GLU 15 - QE PHE 40 far 0 52 0 - 9.7-11.8 HB2 LEU 114 - QE PHE 40 far 0 48 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 4719 from aronoe.peaks (1.91, 7.24, 130.77 ppm; 4.52 A): 3 out of 12 assignments used, quality = 0.94: HG LEU 84 + QE PHE 96 OK 75 76 100 100 3.8-5.0 2.1/4724=85, ~4731=52...(12) HB ILE 80 + QE PHE 96 OK 67 96 70 99 4.4-5.5 ~4711=56, 2.1/4721=49...(12) HB2 GLU 28 + QE PHE 40 OK 22 51 85 51 4.3-6.2 6564/8410=50 HB2 LEU 84 - QE PHE 96 far 5 99 5 - 5.3-6.5 HB2 LEU 21 - QE PHE 40 far 4 44 10 - 4.9-7.2 HB2 LYS 109 - QE PHE 96 far 0 68 0 - 5.4-6.0 HB ILE 22 - QE PHE 40 far 0 52 0 - 6.9-8.6 HB VAL 50 - QE PHE 40 far 0 29 0 - 7.4-8.8 HB2 ARG 81 - QE PHE 96 far 0 100 0 - 7.5-8.6 HB3 LYS 31 - QE PHE 40 far 0 29 0 - 7.8-10.8 HB VAL 50 - QE PHE 96 far 0 68 0 - 9.1-9.7 HG LEU 55 - QE PHE 96 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4720 from aronoe.peaks (1.43, 7.24, 130.77 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 98 + QE PHE 96 OK 98 100 100 99 4.1-4.7 7666/4724=53...(16) HB3 LEU 101 + QE PHE 96 OK 94 94 100 100 2.1-3.1 1.8/4718=58, 3.1/7727=58...(16) HB2 LEU 27 - QE PHE 40 far 1 25 5 - 4.7-5.9 HB3 LEU 45 - QE PHE 96 far 0 73 0 - 5.1-5.9 HB2 LEU 51 - QE PHE 96 far 0 99 0 - 6.0-7.3 HB3 LEU 45 - QE PHE 40 far 0 32 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4721 from aronoe.peaks (1.27, 7.24, 130.77 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 80 + QE PHE 96 OK 100 100 100 100 2.0-2.9 4711/2.2=51, 7391=41...(24) QD1 ILE 80 + QE PHE 96 OK 93 100 95 98 3.3-4.3 7397=41, 7418/7727=40...(22) HG3 LYS 32 - QE PHE 40 far 0 50 0 - 6.9-10.8 QG2 THR 19 - QE PHE 40 far 0 48 0 - 7.0-8.7 HG LEU 54 - QE PHE 96 far 0 93 0 - 7.9-9.0 QG2 THR 116 - QE PHE 96 far 0 100 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 4722 from aronoe.peaks (1.01, 7.24, 130.77 ppm; 3.55 A): 3 out of 8 assignments used, quality = 0.94: QD2 LEU 101 + QE PHE 96 OK 70 71 100 100 1.9-2.9 4729/2.2=57, 7727=56...(19) QD1 LEU 101 + QE PHE 96 OK 68 80 85 99 3.7-4.9 2.1/7727=59, 8744=45...(17) QG1 VAL 18 + QE PHE 40 OK 34 35 100 99 1.9-3.9 6348=65, 6349/2.2=43...(12) HB3 LEU 27 - QE PHE 40 far 0 53 0 - 4.7-6.3 QD1 LEU 101 - QE PHE 40 far 0 36 0 - 8.5-9.6 QD2 LEU 101 - QE PHE 40 far 0 31 0 - 9.2-10.1 QD1 LEU 58 - QE PHE 96 far 0 100 0 - 9.2-10.2 QG1 VAL 120 - QE PHE 96 far 0 73 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4723 from aronoe.peaks (0.86, 7.24, 130.77 ppm; 4.26 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 114 + QE PHE 96 OK 98 99 100 99 3.4-4.4 7948/2.2=84, 7956=83...(8) HG13 ILE 80 + QE PHE 96 OK 76 98 80 97 3.9-6.7 8347/7727=45...(10) QD2 LEU 41 + QE PHE 40 OK 23 25 100 90 2.7-4.7 6769/2.2=44, ~6765=38...(11) HG13 ILE 22 - QE PHE 40 poor 16 35 45 - 4.6-5.8 QD2 LEU 55 - QE PHE 96 far 0 95 0 - 6.7-7.5 QD2 LEU 41 - QE PHE 96 far 0 60 0 - 8.3-10.2 QD2 LEU 114 - QE PHE 40 far 0 50 0 - 8.7-9.7 QD1 LEU 59 - QE PHE 96 far 0 87 0 - 9.3-12.9 QG1 VAL 49 - QE PHE 40 far 0 35 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 4724 from aronoe.peaks (0.73, 7.24, 130.77 ppm; 4.00 A): 1 out of 10 assignments used, quality = 0.84: QD1 LEU 84 + QE PHE 96 OK 84 85 100 99 3.4-4.2 4731/2.2=64, 4713/2.2=51...(16) QD1 LEU 114 - QE PHE 96 far 0 100 0 - 5.4-6.3 QD2 LEU 54 - QE PHE 96 far 0 78 0 - 5.7-6.6 QD2 LEU 93 - QE PHE 96 far 0 68 0 - 6.2-7.1 QD1 LEU 114 - QE PHE 40 far 0 52 0 - 6.8-8.0 QD1 LEU 91 - QE PHE 96 far 0 92 0 - 7.2-8.4 QD2 LEU 111 - QE PHE 96 far 0 100 0 - 7.7-9.1 QD2 LEU 54 - QE PHE 40 far 0 35 0 - 8.3-9.3 QD2 LEU 111 - QE PHE 40 far 0 52 0 - 8.4-10.7 HG LEU 111 - QE PHE 96 far 0 78 0 - 8.8-9.9 Violated in 3 structures by 0.02 A. Peak 4725 from aronoe.peaks (0.61, 7.24, 130.77 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 51 + QE PHE 96 OK 98 99 100 100 3.0-4.1 4732/2.2=79, 6941=76...(11) QG2 VAL 26 - QE PHE 40 far 0 48 0 - 6.8-7.6 QG1 VAL 26 - QE PHE 40 far 0 52 0 - 9.0-9.9 QG2 VAL 26 - QE PHE 96 far 0 96 0 - 9.5-10.3 QD1 LEU 51 - QE PHE 40 far 0 50 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 4726 from aronoe.peaks (0.13, 7.24, 130.77 ppm; 3.49 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 110 + QE PHE 96 OK 100 100 100 100 2.6-3.3 2.1/4727=54, 7857/2.2=49...(27) QD2 LEU 84 + QE PHE 96 OK 98 100 100 99 2.0-2.9 2.1/4724=55, 7478=32...(19) QD2 LEU 51 + QE PHE 96 OK 67 73 100 92 3.1-3.9 2.1/4725=51, ~4732=37...(12) QG1 VAL 110 - QE PHE 40 far 0 52 0 - 8.9-9.9 QD2 LEU 51 - QE PHE 40 far 0 32 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4727 from aronoe.peaks (0.02, 7.24, 130.77 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QE PHE 96 OK 100 100 100 100 2.4-3.4 4715/2.2=74, 3.2/4717=56...(21) Violated in 0 structures by 0.00 A. Peak 4728 from aronoe.peaks (1.26, 7.08, 129.00 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 80 + HZ PHE 96 OK 100 100 100 100 2.2-3.3 7403/4732=56...(19) QD1 ILE 80 + HZ PHE 96 OK 63 100 65 98 4.0-5.5 7418/4729=59...(15) HG LEU 54 - HZ PHE 96 far 0 85 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 4729 from aronoe.peaks (1.02, 7.08, 129.00 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 101 + HZ PHE 96 OK 92 92 100 100 2.3-3.3 7726=78, 7727/2.2=63...(20) Violated in 0 structures by 0.00 A. Peak 4730 from aronoe.peaks (0.84, 7.08, 129.00 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 114 + HZ PHE 96 OK 99 99 100 100 3.9-5.1 7948=99, 7956/2.2=75...(6) HG13 ILE 80 + HZ PHE 96 OK 63 71 90 98 3.7-7.0 4.0/7389=46, 3.2/4728=43...(11) QD1 LEU 93 - HZ PHE 96 far 0 92 0 - 7.2-8.7 QD2 LEU 55 - HZ PHE 96 far 0 100 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 4731 from aronoe.peaks (0.72, 7.08, 129.00 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.72: QD1 LEU 84 + HZ PHE 96 OK 72 73 100 99 4.1-4.8 4724/2.2=76, 7481=44...(14) QD1 LEU 114 - HZ PHE 96 far 0 100 0 - 5.5-6.7 QD2 LEU 54 - HZ PHE 96 far 0 89 0 - 6.1-7.3 QD2 LEU 111 - HZ PHE 96 far 0 98 0 - 8.5-10.3 QD1 LEU 91 - HZ PHE 96 far 0 83 0 - 8.8-10.4 QG1 VAL 66 - HZ PHE 96 far 0 63 0 - 9.9-12.9 Violated in 18 structures by 0.21 A. Peak 4732 from aronoe.peaks (0.60, 7.08, 129.00 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.82: QD1 LEU 51 + HZ PHE 96 OK 82 85 100 97 2.2-3.3 4725/2.2=46, 6942=43...(12) QG2 VAL 26 - HZ PHE 96 far 0 78 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4733 from aronoe.peaks (0.14, 7.08, 129.00 ppm; 3.58 A): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 110 + HZ PHE 96 OK 99 100 100 99 2.3-3.2 7857=58, 7874/7948=42...(16) QD2 LEU 84 + HZ PHE 96 OK 94 100 100 94 2.9-4.0 2.1/4731=52, ~4724=34...(12) QD2 LEU 51 + HZ PHE 96 OK 83 85 100 98 2.3-3.5 2.1/4732=70, 6940=44...(12) Violated in 0 structures by 0.00 A. Peak 4734 from aronoe.peaks (0.03, 7.08, 129.00 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 110 + HZ PHE 96 OK 92 92 100 100 3.1-4.3 4727/2.2=81, 7860=79...(16) Violated in 0 structures by 0.00 A. Peak 4735 from aronoe.peaks (7.69, 7.22, 133.31 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.90: HE21 GLN 103 + QD TYR 102 OK 90 90 100 100 2.8-3.0 7763=84, 3.5/7761=52...(9) Violated in 0 structures by 0.00 A. Peak 4736 from aronoe.peaks (7.89, 7.22, 133.31 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLN 103 + QD TYR 102 OK 100 100 100 100 3.9-4.2 511=93, 509/2.5=73...(16) Violated in 8 structures by 0.01 A. Peak 4737 from aronoe.peaks (8.48, 7.22, 133.31 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: H TYR 102 + QD TYR 102 OK 100 100 100 100 3.9-4.2 1281/2.5=71, 1280/2.5=71...(14) H LEU 77 - QD TYR 102 poor 20 63 35 90 4.4-5.4 4.7/4748=41, 4.7/4747=36...(7) Violated in 17 structures by 0.10 A. Peak 4738 from aronoe.peaks (4.57, 6.87, 117.78 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.73: HA ASP 47 + QE TYR 102 OK 73 99 90 82 3.4-5.8 7332/4750=57...(3) HA ASN 99 - QE TYR 102 far 0 89 0 - 5.8-6.7 HA LEU 45 - QE TYR 102 far 0 83 0 - 7.8-10.0 HA ASN 79 - QE TYR 102 far 0 65 0 - 9.4-11.1 HA GLU 69 - QE TYR 102 far 0 100 0 - 9.5-11.7 Violated in 8 structures by 0.21 A. Peak 4739 from aronoe.peaks (4.56, 7.22, 133.31 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: HA ASN 99 + QD TYR 102 OK 99 99 100 100 3.6-4.6 6182/2.5=86, 6180/2.5=80...(9) HA ASP 47 - QD TYR 102 poor 18 89 20 - 4.5-5.9 HA ASN 79 - QD TYR 102 far 0 90 0 - 9.4-10.3 Violated in 15 structures by 0.17 A. Peak 4740 from aronoe.peaks (2.63, 7.22, 133.31 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLN 103 + QD TYR 102 OK 97 97 100 99 4.0-4.1 7761=72, 1.8/7762=62...(11) HE2 LYS 46 + QD TYR 102 OK 78 78 100 100 3.4-4.2 4753/2.2=60, ~4754=40...(16) HB3 ASP 97 - QD TYR 102 far 0 63 0 - 8.7-10.4 Violated in 7 structures by 0.01 A. Peak 4741 from aronoe.peaks (2.53, 7.22, 133.31 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 103 + QD TYR 102 OK 95 96 100 99 2.7-3.1 7762=69, 1.8/7761=62...(12) HE3 LYS 46 + QD TYR 102 OK 93 99 95 100 2.5-4.8 4754/2.2=61, ~4753=39...(17) Violated in 0 structures by 0.00 A. Peak 4742 from aronoe.peaks (1.97, 7.22, 133.31 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.80: HB2 LYS 46 + QD TYR 102 OK 68 68 100 100 4.3-5.1 1.8/4743=86, 3.0/6853=62...(19) HB3 GLN 103 + QD TYR 102 OK 39 97 40 100 5.4-5.6 3.0/7761=76, 3.0/7762=76...(11) HG LEU 45 - QD TYR 102 far 0 100 0 - 8.8-10.2 HB2 ARG 71 - QD TYR 102 far 0 100 0 - 9.8-12.7 Violated in 7 structures by 0.01 A. Peak 4743 from aronoe.peaks (1.78, 7.22, 133.31 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.60: HB3 LYS 46 + QD TYR 102 OK 60 71 85 100 4.3-5.4 4822/2.2=77, 3.0/6853=54...(21) HB2 LEU 45 - QD TYR 102 far 0 76 0 - 6.5-8.1 HG2 GLN 42 - QD TYR 102 far 0 89 0 - 6.7-10.0 HB2 GLU 75 - QD TYR 102 far 0 100 0 - 7.8-9.8 Violated in 19 structures by 0.48 A. Peak 4744 from aronoe.peaks (1.41, 7.22, 133.31 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 98 + QD TYR 102 OK 94 97 100 97 4.7-4.9 7345/4748=73...(6) HB3 LEU 101 - QD TYR 102 far 10 65 15 - 5.1-5.9 HB2 LEU 51 - QD TYR 102 far 0 99 0 - 8.1-9.5 HB VAL 110 - QD TYR 102 far 0 87 0 - 9.9-10.5 Violated in 20 structures by 0.42 A. Peak 4745 from aronoe.peaks (1.26, 7.22, 133.31 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 80 + QD TYR 102 OK 98 99 100 99 2.8-3.9 7414/2.5=51...(17) HG LEU 77 + QD TYR 102 OK 57 60 95 99 3.5-4.4 2.1/4748=59, 2.1/4747=44...(18) QG2 ILE 80 - QD TYR 102 far 0 100 0 - 5.3-6.3 Violated in 3 structures by 0.01 A. Peak 4746 from aronoe.peaks (1.00, 7.22, 133.31 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 101 + QD TYR 102 OK 91 93 100 98 4.8-4.9 7739/4608=59...(10) Violated in 20 structures by 0.09 A. Peak 4747 from aronoe.peaks (0.68, 7.22, 133.31 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 77 + QD TYR 102 OK 99 99 100 100 2.9-4.1 2.1/4748=87, 7339=78...(19) QG1 VAL 66 - QD TYR 102 far 0 93 0 - 9.6-11.8 HG3 GLU 75 - QD TYR 102 far 0 81 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4748 from aronoe.peaks (0.57, 7.22, 133.31 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 77 + QD TYR 102 OK 100 100 100 100 2.0-2.9 7337=90, 7349/2.5=60...(24) QD2 LEU 45 - QD TYR 102 far 0 93 0 - 7.8-8.8 QG1 VAL 50 - QD TYR 102 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4749 from aronoe.peaks (3.74, 6.87, 117.78 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 73 + QE TYR 102 OK 100 100 100 100 3.0-4.1 7291=79, 3.0/4757=59...(9) HA2 GLY 104 - QE TYR 102 far 0 68 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 4750 from aronoe.peaks (3.12, 6.87, 117.78 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.98: HB3 CYS 76 + QE TYR 102 OK 98 100 100 98 2.1-4.1 1.8/4752=74, 7334=51...(7) HD3 ARG 81 - QE TYR 102 far 0 96 0 - 9.4-12.7 Violated in 4 structures by 0.04 A. Peak 4751 from aronoe.peaks (3.00, 6.87, 117.78 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.99: HB3 TYR 102 + QE TYR 102 OK 99 99 100 100 4.4-4.4 4.4=93, 3.0/4690=60...(8) Violated in 20 structures by 0.05 A. Peak 4752 from aronoe.peaks (2.83, 6.87, 117.78 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.94: HB2 CYS 76 + QE TYR 102 OK 94 96 100 99 2.1-4.0 1.8/4750=73, 7329=47...(10) HB2 ASN 99 - QE TYR 102 far 0 97 0 - 8.3-9.3 HB2 TYR 67 - QE TYR 102 far 0 99 0 - 8.4-10.2 HB2 ASN 79 - QE TYR 102 far 0 96 0 - 8.6-10.4 HB3 TYR 67 - QE TYR 102 far 0 99 0 - 8.8-11.3 Violated in 1 structures by 0.02 A. Peak 4753 from aronoe.peaks (2.64, 6.87, 117.78 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.89: HE2 LYS 46 + QE TYR 102 OK 89 89 100 100 2.2-3.9 1.8/4754=76, 8580=67...(13) HG2 GLN 103 - QE TYR 102 far 0 100 0 - 5.7-6.2 Violated in 2 structures by 0.00 A. Peak 4754 from aronoe.peaks (2.53, 6.87, 117.78 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 46 + QE TYR 102 OK 100 100 100 100 2.0-4.0 1.8/4753=72, 8579=72...(13) HG3 GLN 103 - QE TYR 102 far 13 89 15 - 4.4-5.0 Violated in 3 structures by 0.03 A. Peak 4756 from aronoe.peaks (2.17, 6.87, 117.78 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.91: HB2 GLU 73 + QE TYR 102 OK 91 92 100 100 2.0-4.6 1.8/4757=80, 3.0/4749=64...(8) HG12 ILE 80 - QE TYR 102 far 0 96 0 - 6.0-7.8 HB VAL 49 - QE TYR 102 far 0 96 0 - 9.0-11.3 Violated in 2 structures by 0.04 A. Peak 4757 from aronoe.peaks (1.94, 6.87, 117.78 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.66: HB3 GLU 73 + QE TYR 102 OK 66 68 100 97 2.0-4.5 1.8/4756=74, 3.0/4749=61...(7) HB ILE 80 - QE TYR 102 far 0 92 0 - 7.2-8.5 HB2 ARG 81 - QE TYR 102 far 0 60 0 - 9.6-11.7 Violated in 3 structures by 0.03 A. Peak 4758 from aronoe.peaks (1.82, 6.87, 117.78 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.82: HG3 GLU 73 + QE TYR 102 OK 71 81 95 93 2.0-5.3 2.9/4757=45, 2.9/4756=43...(10) HG2 GLU 73 + QE TYR 102 OK 39 83 50 93 2.0-5.4 2.9/4757=45, 2.9/4756=43...(10) HG2 GLU 75 - QE TYR 102 far 0 100 0 - 7.7-9.1 Violated in 7 structures by 0.11 A. Peak 4759 from aronoe.peaks (1.33, 6.87, 117.78 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + QE TYR 102 OK 100 100 100 100 2.4-3.6 2.9/4822=48, 2.9/4823=43...(17) HG3 LYS 46 + QE TYR 102 OK 70 100 70 100 3.3-5.0 2.9/4822=48, 2.9/4823=43...(17) QB ALA 43 - QE TYR 102 far 0 99 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 4760 from aronoe.peaks (1.24, 6.87, 117.78 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 77 + QE TYR 102 OK 99 99 100 100 3.7-4.5 2.1/4762=74, 2.1/4761=72...(14) QD1 ILE 80 + QE TYR 102 OK 49 60 85 96 4.0-5.4 7738/4690=40...(12) QG2 ILE 80 - QE TYR 102 far 0 63 0 - 6.7-7.9 Violated in 2 structures by 0.00 A. Peak 4761 from aronoe.peaks (0.68, 6.87, 117.78 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 77 + QE TYR 102 OK 96 96 100 100 3.0-4.2 2.1/4762=74, 4747/2.2=68...(13) HG3 GLU 75 - QE TYR 102 far 0 68 0 - 8.7-10.0 QG1 VAL 66 - QE TYR 102 far 0 85 0 - 9.2-11.3 Violated in 5 structures by 0.03 A. Peak 4762 from aronoe.peaks (0.56, 6.87, 117.78 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 77 + QE TYR 102 OK 97 97 100 100 3.3-4.0 4748/2.2=79, 2.1/4761=69...(20) QD2 LEU 45 - QE TYR 102 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 4764 from aronoe.peaks (8.84, 7.19, 131.77 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ASN 108 + QD PHE 107 OK 100 100 100 100 3.8-4.3 4.5=100 H ALA 14 - QD PHE 107 far 0 100 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 4765 from aronoe.peaks (8.95, 7.19, 131.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.98: H PHE 107 + QD PHE 107 OK 98 98 100 100 4.2-4.2 4.5=88, 3.0/4615=82...(8) Violated in 0 structures by 0.00 A. Peak 4766 from aronoe.peaks (8.04, 7.19, 131.77 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: H GLN 42 + QD PHE 107 OK 97 97 100 100 3.6-5.0 6770/2.2=77, 951/4808=72...(16) H SER 112 - QD PHE 107 far 0 98 0 - 5.7-6.5 Violated in 7 structures by 0.08 A. Peak 4767 from aronoe.peaks (8.05, 6.99, 129.89 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H GLN 42 + QE PHE 107 OK 100 100 100 100 2.2-3.6 6770=89, 3.0/4784=73...(23) H SER 112 - QE PHE 107 far 0 83 0 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 4768 from aronoe.peaks (8.52, 6.99, 129.89 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.99: H GLU 38 + QE PHE 107 OK 95 100 95 100 4.5-5.5 3.0/4782=78...(13) H LEU 41 + QE PHE 107 OK 76 76 100 100 4.5-5.0 4.3/6767=56, 4.3/8413=54...(12) H SER 13 - QE PHE 107 far 0 87 0 - 5.6-7.5 H PHE 40 - QE PHE 107 far 0 57 0 - 5.7-6.5 Violated in 1 structures by 0.00 A. Peak 4769 from aronoe.peaks (8.05, 6.75, 127.42 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: H GLN 42 + HZ PHE 107 OK 100 100 100 100 3.0-3.9 4767/2.2=76, 955=72...(19) H SER 112 - HZ PHE 107 far 0 82 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 4770 from aronoe.peaks (3.21, 6.75, 127.42 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.94: HA GLN 42 + HZ PHE 107 OK 94 99 95 100 3.5-5.2 4784/2.2=83, 3.0/4769=58...(18) HB3 TRP 20 - HZ PHE 107 far 0 88 0 - 9.6-12.4 Violated in 15 structures by 0.34 A. Peak 4771 from aronoe.peaks (4.00, 6.99, 129.89 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 107 + QE PHE 107 OK 99 99 100 100 4.4-4.7 4615/2.2=91, 4825=91...(8) HA ALA 14 + QE PHE 107 OK 58 81 75 96 4.1-5.4 2.1/6316=53...(10) Violated in 8 structures by 0.02 A. Peak 4772 from aronoe.peaks (4.48, 7.19, 131.77 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 101 + QD PHE 107 OK 97 99 100 99 3.6-4.1 4673/4807=77...(7) Violated in 0 structures by 0.00 A. Peak 4773 from aronoe.peaks (1.97, 6.75, 127.42 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 41 + HZ PHE 107 OK 96 96 100 100 1.9-3.6 1.8/4775=78, 3.0/4774=61...(27) HG LEU 45 - HZ PHE 107 far 0 100 0 - 4.9-6.2 HG LEU 114 - HZ PHE 107 far 0 98 0 - 5.0-6.3 HB2 LYS 46 - HZ PHE 107 far 0 68 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 4774 from aronoe.peaks (1.82, 6.75, 127.42 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.93: HG LEU 41 + HZ PHE 107 OK 93 93 100 100 2.3-4.0 2.1/6768=61, 3.0/4775=55...(21) Violated in 7 structures by 0.06 A. Peak 4775 from aronoe.peaks (1.65, 6.75, 127.42 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 41 + HZ PHE 107 OK 98 98 100 100 2.0-3.4 1.8/4773=70, 3.0/4774=57...(25) HB3 GLN 42 - HZ PHE 107 far 14 96 15 - 4.2-6.4 HG LEU 51 - HZ PHE 107 far 0 94 0 - 7.9-9.6 HG LEU 101 - HZ PHE 107 far 0 62 0 - 8.4-9.4 HB ILE 34 - HZ PHE 107 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4776 from aronoe.peaks (1.44, 6.75, 127.42 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.78: QB ALA 14 + HZ PHE 107 OK 78 78 100 100 3.3-4.2 8263/6768=72...(13) HB3 LEU 45 - HZ PHE 107 far 0 99 0 - 6.0-7.4 HB3 LEU 101 - HZ PHE 107 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 4777 from aronoe.peaks (1.19, 6.75, 127.42 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.72: HB3 LEU 111 + HZ PHE 107 OK 72 80 90 100 4.0-5.5 3.1/7894=60, 3.1/7891=55...(16) QG2 VAL 18 - HZ PHE 107 far 9 94 10 - 4.9-6.0 Violated in 17 structures by 0.31 A. Peak 4778 from aronoe.peaks (0.90, 6.75, 127.42 ppm; 3.45 A): 2 out of 4 assignments used, quality = 0.71: QD2 LEU 41 + HZ PHE 107 OK 49 99 50 100 3.1-4.8 6768=66, 2.1/4774=61...(24) HB2 GLN 42 + HZ PHE 107 OK 43 80 55 98 3.6-6.1 3.0/4770=42...(18) QG2 VAL 115 - HZ PHE 107 far 0 62 0 - 5.5-7.0 QD2 LEU 27 - HZ PHE 107 far 0 65 0 - 6.7-7.5 Violated in 17 structures by 0.34 A. Peak 4779 from aronoe.peaks (0.74, 6.75, 127.42 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 111 + HZ PHE 107 OK 99 99 100 100 3.1-4.6 7894=78, 4796/2.2=57...(18) QD1 LEU 114 + HZ PHE 107 OK 70 91 100 76 3.1-4.4 7875/4781=44...(10) HG LEU 111 - HZ PHE 107 far 0 95 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 4780 from aronoe.peaks (0.64, 6.75, 127.42 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 45 + HZ PHE 107 OK 96 97 100 98 2.6-4.2 4797/2.2=73...(15) QD1 LEU 21 - HZ PHE 107 far 0 84 0 - 5.5-6.7 QD1 LEU 51 - HZ PHE 107 far 0 94 0 - 7.3-8.6 QG2 VAL 26 - HZ PHE 107 far 0 97 0 - 9.5-10.6 Violated in 3 structures by 0.06 A. Peak 4781 from aronoe.peaks (0.13, 6.75, 127.42 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 110 + HZ PHE 107 OK 99 99 100 100 4.0-4.7 4798/2.2=88...(14) QD2 LEU 51 - HZ PHE 107 far 0 65 0 - 6.1-7.8 QD2 LEU 84 - HZ PHE 107 far 0 99 0 - 9.7-11.1 Violated in 10 structures by 0.07 A. Peak 4782 from aronoe.peaks (3.74, 6.99, 129.89 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.94: HA GLU 38 + QE PHE 107 OK 94 95 100 100 2.0-3.0 6721=73, 6722/2.2=43...(23) HB3 SER 13 - QE PHE 107 far 0 85 0 - 5.5-8.7 Violated in 0 structures by 0.00 A. Peak 4783 from aronoe.peaks (3.62, 6.99, 129.89 ppm; 4.49 A): 3 out of 6 assignments used, quality = 0.99: HA LEU 111 + QE PHE 107 OK 96 96 100 100 3.7-4.7 3.0/4793=75...(16) HA LEU 41 + QE PHE 107 OK 73 73 100 100 4.5-5.4 3.6/4767=61, 4.1/6767=58...(18) HA2 GLY 39 + QE PHE 107 OK 38 92 50 83 4.8-6.7 1591/4767=47...(7) HA LYS 46 - QE PHE 107 far 0 87 0 - 6.5-7.8 HA VAL 115 - QE PHE 107 far 0 100 0 - 8.4-9.7 HA ILE 80 - QE PHE 107 far 0 89 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4784 from aronoe.peaks (3.21, 6.99, 129.89 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 42 + QE PHE 107 OK 100 100 100 100 2.0-3.0 6771=72, 4770/2.2=52...(29) HB3 TRP 20 - QE PHE 107 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4785 from aronoe.peaks (3.10, 6.99, 129.89 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: HB2 PHE 107 + QE PHE 107 OK 98 98 100 100 4.4-4.5 4.4=100 HB3 ASP 100 - QE PHE 107 far 0 93 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 4786 from aronoe.peaks (2.83, 6.99, 129.89 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.94: HB3 PHE 107 + QE PHE 107 OK 94 95 100 100 4.4-4.4 4.4=100 HB2 ASP 36 - QE PHE 107 far 0 97 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 4787 from aronoe.peaks (2.25, 6.99, 129.89 ppm; 3.68 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLU 38 + QE PHE 107 OK 94 95 100 100 2.2-3.4 4800/2.2=64, 6719/2.2=43...(18) HG3 GLU 38 + QE PHE 107 OK 81 96 85 100 2.2-4.7 ~4800=44, 6718=43...(18) HG3 GLU 15 - QE PHE 107 far 0 100 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 4788 from aronoe.peaks (1.96, 6.99, 129.89 ppm; 3.81 A): 3 out of 5 assignments used, quality = 0.97: HB2 LEU 41 + QE PHE 107 OK 81 81 100 100 2.8-4.5 4773/2.2=64, 3.1/6767=52...(27) HG LEU 45 + QE PHE 107 OK 63 97 65 99 4.1-5.2 2.1/4797=75, ~4780=41...(18) HB2 GLU 38 + QE PHE 107 OK 62 83 75 100 4.1-5.3 3.0/4782=57, 6725=39...(18) HG LEU 114 - QE PHE 107 far 0 87 0 - 5.0-6.1 HB2 LYS 109 - QE PHE 107 far 0 73 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 4789 from aronoe.peaks (1.79, 6.99, 129.89 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.53: HG2 GLN 42 + QE PHE 107 OK 53 63 85 100 2.7-5.3 1.8/6779=58, 3.9/4784=55...(21) HB2 PRO 37 - QE PHE 107 far 5 100 5 - 4.9-7.5 HD2 LYS 109 - QE PHE 107 far 0 71 0 - 9.5-10.7 HD3 LYS 109 - QE PHE 107 far 0 78 0 - 9.5-10.9 Violated in 12 structures by 0.40 A. Peak 4790 from aronoe.peaks (1.66, 6.99, 129.89 ppm; 3.71 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 41 + QE PHE 107 OK 100 100 100 100 2.1-4.0 4775/2.2=64, 3.1/6767=50...(26) HB3 GLN 42 + QE PHE 107 OK 77 81 95 100 2.1-5.0 3.0/4784=58, 3.0/4789=50...(24) HG3 GLN 42 + QE PHE 107 OK 31 63 50 100 3.2-5.4 1.8/4789=65, 3.9/4784=47...(21) HG LEU 51 - QE PHE 107 far 0 76 0 - 6.6-7.9 HB ILE 34 - QE PHE 107 far 0 97 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 4791 from aronoe.peaks (1.44, 6.99, 129.89 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.91: QB ALA 14 + QE PHE 107 OK 76 76 100 100 2.2-3.5 8263/6767=53...(19) HB3 LEU 45 + QE PHE 107 OK 62 99 65 97 4.1-5.7 3.1/4797=63...(12) HB3 LEU 101 - QE PHE 107 far 0 100 0 - 6.4-7.4 HD2 LYS 46 - QE PHE 107 far 0 90 0 - 7.9-10.4 HB2 LEU 51 - QE PHE 107 far 0 78 0 - 8.9-10.1 QB ALA 98 - QE PHE 107 far 0 85 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 4792 from aronoe.peaks (1.37, 6.99, 129.89 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.87: HB2 LEU 111 + QE PHE 107 OK 66 73 90 100 2.4-5.2 1.8/4793=82, 3.1/7890=62...(20) HB VAL 110 + QE PHE 107 OK 63 63 100 100 2.9-3.7 2.1/4798=86, 2.1/4799=75...(14) Violated in 0 structures by 0.00 A. Peak 4793 from aronoe.peaks (1.21, 6.99, 129.89 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 111 + QE PHE 107 OK 100 100 100 100 2.4-4.0 4806/2.2=68...(20) QG2 VAL 18 - QE PHE 107 far 0 99 0 - 5.2-6.3 Violated in 2 structures by 0.01 A. Peak 4794 from aronoe.peaks (0.97, 6.99, 129.89 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 101 + QE PHE 107 OK 86 89 100 97 3.1-3.8 4807/2.2=55...(16) QG1 VAL 18 - QE PHE 107 far 0 90 0 - 7.2-8.3 Violated in 19 structures by 0.15 A. Peak 4795 from aronoe.peaks (0.88, 6.99, 129.89 ppm; 3.54 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 41 - QE PHE 107 far 15 98 15 - 4.0-5.3 QD2 LEU 114 - QE PHE 107 far 0 63 0 - 4.7-6.0 HG13 ILE 80 - QE PHE 107 far 0 97 0 - 8.1-10.9 Violated in 20 structures by 0.96 A. Peak 4796 from aronoe.peaks (0.74, 6.99, 129.89 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 111 + QE PHE 107 OK 96 97 100 100 1.9-2.8 2.1/7890=53, 7893=48...(26) QD1 LEU 114 + QE PHE 107 OK 39 83 70 67 3.5-4.6 7875/4798=38...(9) HG LEU 111 - QE PHE 107 far 5 99 5 - 4.2-4.7 QD1 LEU 84 - QE PHE 107 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4797 from aronoe.peaks (0.64, 6.99, 129.89 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 45 + QE PHE 107 OK 99 100 100 99 1.9-3.9 6849=68, 4780/2.2=60...(17) QD1 LEU 21 - QE PHE 107 far 0 93 0 - 5.6-6.7 QD1 LEU 51 - QE PHE 107 far 0 87 0 - 5.8-6.9 QG2 VAL 26 - QE PHE 107 far 0 92 0 - 9.1-10.1 Violated in 3 structures by 0.05 A. Peak 4798 from aronoe.peaks (0.12, 6.99, 129.89 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 110 + QE PHE 107 OK 96 96 100 100 2.7-3.4 7856=86, 4811/2.2=58...(19) QD2 LEU 84 - QE PHE 107 far 0 96 0 - 8.1-9.6 Violated in 1 structures by 0.00 A. Peak 4799 from aronoe.peaks (0.02, 6.99, 129.89 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 110 + QE PHE 107 OK 99 99 100 100 3.5-4.4 2.1/4798=81, 4812/2.2=71...(15) Violated in 13 structures by 0.15 A. Peak 4800 from aronoe.peaks (2.24, 7.19, 131.77 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 38 + QD PHE 107 OK 99 100 100 99 2.2-3.7 6717=51, 3.0/4802=45...(17) HG3 GLU 38 - QD PHE 107 poor 20 100 20 - 3.0-5.4 HB3 PRO 37 - QD PHE 107 far 0 63 0 - 6.9-9.9 HG3 GLU 15 - QD PHE 107 far 0 99 0 - 8.7-10.8 Violated in 11 structures by 0.03 A. Peak 4801 from aronoe.peaks (2.08, 7.19, 131.77 ppm; 4.36 A): 2 out of 5 assignments used, quality = 0.98: HB3 GLU 38 + QD PHE 107 OK 92 92 100 100 2.6-5.0 1.8/4802=80, 3.0/4800=75...(18) HB2 LEU 101 + QD PHE 107 OK 70 71 100 99 4.0-5.1 3.1/4807=77, 3.0/4772=61...(9) HB2 LEU 114 - QD PHE 107 far 0 99 0 - 7.6-8.6 HG3 PRO 37 - QD PHE 107 far 0 71 0 - 8.1-9.9 HB2 GLN 105 - QD PHE 107 far 0 100 0 - 9.0-9.5 Violated in 1 structures by 0.00 A. Peak 4802 from aronoe.peaks (1.93, 7.19, 131.77 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.82: HB2 GLU 38 + QD PHE 107 OK 82 97 85 100 4.3-5.6 3.0/4800=72, 6724=58...(17) HB2 LYS 109 - QD PHE 107 far 0 99 0 - 7.6-8.1 Violated in 20 structures by 0.45 A. Peak 4803 from aronoe.peaks (1.76, 7.19, 131.77 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 42 + QD PHE 107 OK 100 100 100 100 2.0-4.8 1.8/6780=65, 3.0/4808=63...(17) HB2 LEU 45 + QD PHE 107 OK 34 100 35 98 4.6-5.9 3.1/4810=51...(11) HB3 LYS 46 - QD PHE 107 far 0 100 0 - 7.4-9.7 HD2 LYS 109 - QD PHE 107 far 0 99 0 - 7.8-9.1 HD3 LYS 109 - QD PHE 107 far 0 97 0 - 8.1-9.4 Violated in 8 structures by 0.06 A. Peak 4804 from aronoe.peaks (1.66, 7.19, 131.77 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.87: HB3 GLN 42 + QD PHE 107 OK 77 81 95 100 2.0-4.9 1.8/4808=78, 3.0/4813=54...(20) HG3 GLN 42 + QD PHE 107 OK 44 63 70 100 2.9-5.3 3.0/4808=61, 1.8/4803=54...(18) HB3 LEU 41 - QD PHE 107 poor 20 100 20 - 4.4-6.1 HG LEU 51 - QD PHE 107 far 0 76 0 - 7.7-8.9 Violated in 2 structures by 0.01 A. Peak 4805 from aronoe.peaks (1.40, 7.19, 131.77 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 110 + QD PHE 107 OK 99 99 100 100 2.7-3.4 2.1/4812=69, 2.1/4811=67...(14) HB2 LEU 111 + QD PHE 107 OK 24 96 25 99 2.9-5.3 1.8/4806=67, 3.1/4809=55...(13) QB ALA 98 - QD PHE 107 far 0 81 0 - 8.8-9.6 HB2 LEU 51 - QD PHE 107 far 0 87 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4806 from aronoe.peaks (1.21, 7.19, 131.77 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 111 + QD PHE 107 OK 100 100 100 100 2.9-3.9 4793/2.2=70, 3.1/4809=61...(14) QG2 VAL 18 - QD PHE 107 far 0 99 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 4807 from aronoe.peaks (0.98, 7.19, 131.77 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 101 + QD PHE 107 OK 99 99 100 100 2.7-3.3 8152=78, 4794/2.2=64...(17) QG1 VAL 18 - QD PHE 107 far 0 99 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 4808 from aronoe.peaks (0.91, 7.19, 131.77 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: HB2 GLN 42 + QD PHE 107 OK 99 99 100 100 2.2-3.7 3.0/4813=51, 6774=50...(20) QD1 LEU 41 - QD PHE 107 far 8 81 10 - 4.0-5.7 QD2 LEU 41 - QD PHE 107 far 0 78 0 - 5.7-7.0 QG2 VAL 115 - QD PHE 107 far 0 95 0 - 6.5-7.3 QD2 LEU 27 - QD PHE 107 far 0 96 0 - 8.5-9.3 QD1 LEU 27 - QD PHE 107 far 0 92 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 4809 from aronoe.peaks (0.78, 7.19, 131.77 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 111 + QD PHE 107 OK 77 90 85 100 3.5-5.1 7889=62, 7890/2.2=55...(22) Violated in 16 structures by 0.27 A. Peak 4810 from aronoe.peaks (0.65, 7.19, 131.77 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 45 + QD PHE 107 OK 85 100 85 99 3.4-5.8 4797/2.2=90...(10) QD1 LEU 51 - QD PHE 107 far 0 76 0 - 6.2-7.5 QD1 LEU 21 - QD PHE 107 far 0 98 0 - 7.4-8.4 Violated in 3 structures by 0.19 A. Peak 4811 from aronoe.peaks (0.12, 7.19, 131.77 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.96: QG1 VAL 110 + QD PHE 107 OK 96 96 100 100 3.2-3.8 7858=89, 4798/2.2=74...(18) QD2 LEU 84 - QD PHE 107 far 0 96 0 - 8.1-9.3 Violated in 2 structures by 0.01 A. Peak 4812 from aronoe.peaks (0.01, 7.19, 131.77 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 110 + QD PHE 107 OK 100 100 100 100 2.6-3.5 7861=71, 2.1/4811=66...(15) Violated in 0 structures by 0.00 A. Peak 4813 from aronoe.peaks (3.20, 7.19, 131.77 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.89: HA GLN 42 + QD PHE 107 OK 89 89 100 100 3.0-4.2 3.0/4808=68, 4784/2.2=67...(21) Violated in 0 structures by 0.00 A. Peak 4814 from aronoe.peaks (1.19, 7.29, 129.72 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.65: QG2 VAL 18 + HZ PHE 40 OK 65 87 75 100 4.7-6.6 6352=85, 6350/2.2=84...(10) HG2 LYS 32 - HZ PHE 40 far 0 63 0 - 8.6-12.8 Violated in 19 structures by 0.61 A. Peak 4815 from aronoe.peaks (2.15, 7.29, 129.72 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.78: HB2 PRO 30 + HZ PHE 40 OK 78 87 90 100 3.7-6.1 6583=83, 3.0/4676=74...(10) Violated in 7 structures by 0.19 A. Peak 4816 from aronoe.peaks (8.10, 7.20, 133.94 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.99: HD22 ASN 79 + QD TYR 67 OK 96 98 100 98 2.1-3.9 7207/4829=49...(15) H SER 78 + QD TYR 67 OK 69 71 100 98 4.3-5.0 3.9/4682=50, 3.9/4684=48...(8) Violated in 0 structures by 0.00 A. Peak 4817 from aronoe.peaks (8.08, 6.79, 117.59 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.99: H SER 78 + QE TYR 67 OK 98 98 100 100 3.9-5.3 7360=86, 1148/4692=74...(8) HD22 ASN 79 + QE TYR 67 OK 51 71 90 80 3.9-6.0 4816/2.2=38...(9) Violated in 2 structures by 0.03 A. Peak 4818 from aronoe.peaks (3.01, 7.28, 133.89 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.72: HA VAL 110 + QD PHE 96 OK 72 73 100 98 2.7-3.7 3.2/4715=46, 7852=35...(18) HE2 LYS 109 - QD PHE 96 far 0 85 0 - 5.5-6.7 HE3 LYS 109 - QD PHE 96 far 0 85 0 - 5.8-7.0 HB3 TYR 102 - QD PHE 96 far 0 98 0 - 7.2-8.6 Violated in 3 structures by 0.02 A. Peak 4819 from aronoe.peaks (3.11, 7.28, 133.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 100 + QD PHE 96 OK 99 100 100 99 2.1-4.8 1.8/7686=63, 7687=56...(10) HD3 ARG 81 - QD PHE 96 far 0 88 0 - 7.1-11.6 HB2 PHE 107 - QD PHE 96 far 0 100 0 - 7.7-8.2 Violated in 3 structures by 0.04 A. Peak 4820 from aronoe.peaks (1.34, 7.22, 133.31 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 46 + QD TYR 102 OK 97 97 100 99 2.1-3.1 2.9/4743=41, 2.9/4825=35...(20) HG3 LYS 46 + QD TYR 102 OK 97 97 100 99 2.3-4.1 2.9/4743=41, 2.9/4825=35...(20) QB ALA 43 - QD TYR 102 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 4821 from aronoe.peaks (1.49, 6.89, 120.48 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 114 + HZ3 TRP 20 OK 98 98 100 100 1.9-2.1 7951=82, 3.1/7949=78...(11) HB2 LEU 24 - HZ3 TRP 20 far 0 93 0 - 7.5-8.1 QB ALA 14 - HZ3 TRP 20 far 0 61 0 - 7.6-8.3 HG3 ARG 57 - HZ3 TRP 20 far 0 66 0 - 8.0-10.3 HB3 LEU 58 - HZ3 TRP 20 far 0 98 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 4822 from aronoe.peaks (1.78, 6.87, 117.78 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.22: HB3 LYS 46 + QE TYR 102 OK 22 73 30 100 4.2-6.1 4743/2.2=65, 3.5/4823=50...(16) HB2 GLU 75 - QE TYR 102 far 0 100 0 - 6.1-8.7 HB2 LEU 45 - QE TYR 102 far 0 78 0 - 7.9-9.9 HG2 GLN 42 - QE TYR 102 far 0 90 0 - 8.0-11.3 HG3 ARG 71 - QE TYR 102 far 0 85 0 - 9.1-12.2 Violated in 20 structures by 1.15 A. Peak 4823 from aronoe.peaks (1.56, 6.87, 117.78 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.47: HD3 LYS 46 + QE TYR 102 OK 47 63 75 100 4.1-5.5 1.8/4824=74, 3.0/4754=73...(19) HG2 ARG 81 - QE TYR 102 far 0 73 0 - 9.3-13.0 HG3 ARG 81 - QE TYR 102 far 0 73 0 - 9.4-12.7 Violated in 17 structures by 0.53 A. Peak 4824 from aronoe.peaks (1.46, 6.87, 117.78 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.90: HD2 LYS 46 + QE TYR 102 OK 90 100 90 100 4.0-5.8 1.8/4823=82, 3.0/4754=77...(21) HB3 GLU 75 - QE TYR 102 far 0 95 0 - 7.1-8.7 HB3 LEU 101 - QE TYR 102 far 0 73 0 - 7.3-8.1 HB3 LEU 45 - QE TYR 102 far 0 95 0 - 8.1-9.8 Violated in 17 structures by 0.36 A. Peak 4825 from aronoe.peaks (1.55, 7.22, 133.31 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.73: HD3 LYS 46 + QD TYR 102 OK 73 73 100 100 4.7-5.3 4823/2.2=80, 3.5/4743=65...(23) HG2 ARG 81 - QD TYR 102 far 0 63 0 - 8.3-12.1 HG3 ARG 81 - QD TYR 102 far 0 63 0 - 8.7-11.9 Violated in 18 structures by 0.27 A. Peak 4826 from aronoe.peaks (0.16, 7.22, 131.06 ppm; 3.63 A): 4 out of 6 assignments used, quality = 0.95: QD1 ILE 34 + QE PHE 40 OK 84 89 95 100 3.1-4.6 4672/2.2=51, 6630=45...(19) QD2 LEU 51 + QE PHE 96 OK 45 48 100 95 3.1-3.9 2.1/6941=54...(12) QG1 VAL 110 + QE PHE 96 OK 28 28 100 99 2.6-3.3 7857/2.2=38, ~4715=37...(25) QD2 LEU 84 + QE PHE 96 OK 26 28 100 93 2.0-2.9 ~4731=33, ~4713=33...(16) QG1 VAL 110 - QE PHE 40 far 0 71 0 - 8.9-9.9 QD2 LEU 51 - QE PHE 40 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4827 from aronoe.peaks (4.29, 7.22, 133.31 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 103 + QD TYR 102 OK 96 96 100 100 4.3-4.8 2.9/4736=87...(11) HB2 SER 78 - QD TYR 102 far 0 94 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 4828 from aronoe.peaks (7.70, 6.87, 117.78 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.98: HE21 GLN 103 + QE TYR 102 OK 98 99 100 99 3.7-4.4 7763/2.2=89, ~7764=59...(6) Violated in 0 structures by 0.00 A. Peak 4829 from aronoe.peaks (9.60, 7.20, 133.94 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.98: H TYR 67 + QD TYR 67 OK 98 100 100 98 2.4-3.5 1099=73, 3.0/4577=56...(11) Violated in 3 structures by 0.00 A. Peak 4830 from aronoe.peaks (0.80, 7.22, 131.06 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.94: QD1 ILE 22 + QE PHE 40 OK 94 100 95 99 4.0-5.4 6425=88, 8420/6348=76...(7) QD1 LEU 111 - QE PHE 96 far 0 49 0 - 6.9-7.8 QD1 LEU 111 - QE PHE 40 far 0 100 0 - 7.7-8.9 QG2 VAL 66 - QE PHE 96 far 0 28 0 - 8.6-11.1 QD2 LEU 91 - QE PHE 96 far 0 37 0 - 9.6-10.8 Violated in 10 structures by 0.25 A. Peak 4831 from aronoe.peaks (1.25, 7.22, 131.06 ppm; 3.66 A): 2 out of 7 assignments used, quality = 0.49: QG2 ILE 80 + QE PHE 96 OK 29 31 100 96 2.0-2.9 7401/7727=35...(22) QD1 ILE 80 + QE PHE 96 OK 27 29 100 93 3.3-4.3 7418/7727=35, 7397=34...(21) HG2 LYS 32 - QE PHE 40 far 0 60 0 - 6.6-11.4 HG3 LYS 32 - QE PHE 40 far 0 90 0 - 6.9-10.8 QG2 THR 19 - QE PHE 40 far 0 95 0 - 7.0-8.7 QG2 THR 116 - QE PHE 96 far 0 28 0 - 8.2-9.2 HG LEU 77 - QE PHE 96 far 0 44 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 4832 from aronoe.peaks (1.96, 7.22, 131.06 ppm; 4.68 A): 2 out of 12 assignments used, quality = 0.67: HB3 PRO 30 + QE PHE 40 OK 56 93 60 100 2.7-6.1 6585=77, 1.8/6584=77...(13) HG LEU 114 + QE PHE 96 OK 25 37 70 97 5.1-6.4 2.1/7956=81, ~7948=64...(7) HB2 LYS 109 - QE PHE 96 poor 6 29 20 - 5.4-6.0 HB2 LEU 41 - QE PHE 40 far 0 81 0 - 5.7-7.5 HG LEU 45 - QE PHE 96 far 0 45 0 - 6.1-7.9 HG LEU 45 - QE PHE 40 far 0 97 0 - 6.7-9.5 HB3 GLU 94 - QE PHE 96 far 0 46 0 - 8.3-9.7 HB3 GLN 103 - QE PHE 96 far 0 33 0 - 8.4-9.7 HB2 LEU 41 - QE PHE 96 far 0 33 0 - 8.5-9.7 HB2 ARG 85 - QE PHE 96 far 0 41 0 - 9.4-10.3 HB3 ARG 85 - QE PHE 96 far 0 41 0 - 9.4-11.2 HB2 GLU 38 - QE PHE 40 far 0 83 0 - 9.8-10.6 Violated in 13 structures by 0.14 A. Average quality of peak assignments : 0.965 Average number of used assignments : 1.408 Average rank of reference assignment: 1.083 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 4.98 A Atom Residue Shift Peaks Used Expect Peaks: selected : 8255 in nnoeabs.peaks : 2000 in cnoeabs.peaks : 5983 in aronoe.peaks : 272 assigned : 8180 unassigned : 75 without assignment possibility : 12 with violation below 0.5 A : 5 with violation between 0.5 and 3.0 A : 46 with violation above 3.0 A : 12 in nnoeabs.peaks : 14 in cnoeabs.peaks : 58 in aronoe.peaks : 3 with diagonal assignment : 814 Cross peaks: with off-diagonal assignment : 7366 with unique assignment : 4926 with short-range assignment |i-j|<=1: 5097 with medium-range assignment 1<|i-j|<5 : 1161 with long-range assignment |i-j|>=5: 1108 Comparison with reference assignment: Cross peaks with reference assignment : 5063 with identical reference assignment : 3382 with compatible reference assignment : 4912 with incompatible reference assignment : 37 with additional reference assignment : 3 with additional assignment : 2417